From e0666cfbd46efd55ed202c269e579cc37f163b55 Mon Sep 17 00:00:00 2001 From: TApplencourt Date: Tue, 1 Nov 2016 16:19:44 -0500 Subject: [PATCH 01/64] Add config for knl --- config/ifort_knl.cfg | 64 ++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 64 insertions(+) create mode 100644 config/ifort_knl.cfg diff --git a/config/ifort_knl.cfg b/config/ifort_knl.cfg new file mode 100644 index 00000000..c2bf49a6 --- /dev/null +++ b/config/ifort_knl.cfg @@ -0,0 +1,64 @@ +# Common flags +############## +# +# -mkl=[parallel|sequential] : Use the MKL library +# --ninja : Allow the utilisation of ninja. It is mandatory ! +# --align=32 : Align all provided arrays on a 32-byte boundary +# +[COMMON] +FC : ifort +LAPACK_LIB : -mkl=parallel +IRPF90 : irpf90 +IRPF90_FLAGS : --ninja --align=64 + +# Global options +################ +# +# 1 : Activate +# 0 : Deactivate +# +[OPTION] +MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +CACHE : 1 ; Enable cache_compile.py +OPENMP : 1 ; Append OpenMP flags + +# Optimization flags +#################### +# +# -xHost : Compile a binary optimized for the current architecture +# -O2 : O3 not better than O2. +# -ip : Inter-procedural optimizations +# -ftz : Flushes denormal results to zero +# +[OPT] +FC : -traceback +FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g + +# Profiling flags +################# +# +[PROFILE] +FC : -p -g -traceback +FCFLAGS : -xSSE4.2 -O2 -ip -ftz + +# Debugging flags +################# +# +# -traceback : Activate backtrace on runtime +# -fpe0 : All floating point exaceptions +# -C : Checks uninitialized variables, array subscripts, etc... +# -g : Extra debugging information +# -xSSE2 : Valgrind needs a very simple x86 executable +# +[DEBUG] +FC : -g -traceback +FCFLAGS : -xSSE2 -C -fpe0 +IRPF90_FLAGS : --openmp + +# OpenMP flags +################# +# +[OPENMP] +FC : -qopenmp +IRPF90_FLAGS : --openmp + From b377e442a67c13bd4c647ac3e462b989d758e8fd Mon Sep 17 00:00:00 2001 From: TApplencourt Date: Tue, 1 Nov 2016 16:20:26 -0500 Subject: [PATCH 02/64] Add mising readme --- plugins/Full_CI_ZMQ/README.rst | 461 +++++++++++++++++++++++++++++++++ src/Davidson/README.rst | 322 +++++++++++++++++++++++ 2 files changed, 783 insertions(+) create mode 100644 plugins/Full_CI_ZMQ/README.rst create mode 100644 src/Davidson/README.rst diff --git a/plugins/Full_CI_ZMQ/README.rst b/plugins/Full_CI_ZMQ/README.rst new file mode 100644 index 00000000..d1677a7d --- /dev/null +++ b/plugins/Full_CI_ZMQ/README.rst @@ -0,0 +1,461 @@ +Needed Modules +============== +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +.. image:: tree_dependency.png + +* `Perturbation `_ +* `Selectors_full `_ +* `Generators_full `_ +* `ZMQ `_ +* `Full_CI `_ + +Documentation +============= +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +`add_task_to_taskserver `_ + Get a task from the task server + + +`add_to_selection_buffer `_ + Undocumented + + +`assert `_ + Undocumented + + +`connect_to_taskserver `_ + Connect to the task server and obtain the worker ID + + +`create_selection_buffer `_ + Undocumented + + +`disconnect_from_taskserver `_ + Disconnect from the task server + + +`end_parallel_job `_ + End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave' + + +`end_zmq_pair_socket `_ + Terminate socket on which the results are sent. + + +`end_zmq_pull_socket `_ + Terminate socket on which the results are sent. + + +`end_zmq_push_socket `_ + Terminate socket on which the results are sent. + + +`end_zmq_sub_socket `_ + Terminate socket on which the results are sent. + + +`end_zmq_to_qp_run_socket `_ + Terminate the socket from the application to qp_run + + +`fci_zmq `_ + Undocumented + + +`fill_buffer_double `_ + Undocumented + + +`fill_buffer_single `_ + Undocumented + + +`full_ci `_ + Undocumented + + +`get_d0 `_ + Undocumented + + +`get_d1 `_ + Undocumented + + +`get_d2 `_ + Undocumented + + +`get_m0 `_ + Undocumented + + +`get_m1 `_ + Undocumented + + +`get_m2 `_ + Undocumented + + +`get_mask_phase `_ + Undocumented + + +`get_phase_bi `_ + Undocumented + + +`get_task_from_taskserver `_ + Get a task from the task server + + +h_apply_fci + Calls H_apply on the HF determinant and selects all connected single and double + excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. + + +h_apply_fci_diexc + Undocumented + + +h_apply_fci_diexcorg + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_fci_diexcp + Undocumented + + +h_apply_fci_mono + Calls H_apply on the HF determinant and selects all connected single and double + excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. + + +h_apply_fci_mono_diexc + Undocumented + + +h_apply_fci_mono_diexcorg + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_fci_mono_diexcp + Undocumented + + +h_apply_fci_mono_monoexc + Generate all single excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_fci_monoexc + Generate all single excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_fci_no_selection + Calls H_apply on the HF determinant and selects all connected single and double + excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. + + +h_apply_fci_no_selection_diexc + Undocumented + + +h_apply_fci_no_selection_diexcorg + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_fci_no_selection_diexcp + Undocumented + + +h_apply_fci_no_selection_monoexc + Generate all single excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_fci_no_skip + Calls H_apply on the HF determinant and selects all connected single and double + excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. + + +h_apply_fci_no_skip_diexc + Undocumented + + +h_apply_fci_no_skip_diexcorg + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_fci_no_skip_diexcp + Undocumented + + +h_apply_fci_no_skip_monoexc + Generate all single excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_fci_pt2 + Calls H_apply on the HF determinant and selects all connected single and double + excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. + + +h_apply_fci_pt2_collector + Collects results from the selection in an array of generators + + +h_apply_fci_pt2_diexc + Undocumented + + +h_apply_fci_pt2_diexcorg + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_fci_pt2_diexcp + Undocumented + + +h_apply_fci_pt2_monoexc + Generate all single excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_fci_pt2_slave + Calls H_apply on the HF determinant and selects all connected single and double + excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. + + +h_apply_fci_pt2_slave_inproc + Computes a buffer using threads + + +h_apply_fci_pt2_slave_tcp + Computes a buffer over the network + + +`integral8 `_ + Undocumented + + +`new_parallel_job `_ + Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave' + + +`new_zmq_pair_socket `_ + Socket on which the collector and the main communicate + + +`new_zmq_pull_socket `_ + Socket on which the results are sent. If thread is 1, use inproc + + +`new_zmq_push_socket `_ + Socket on which the results are sent. If thread is 1, use inproc + + +`new_zmq_sub_socket `_ + Socket to read the state published by the Task server + + +`new_zmq_to_qp_run_socket `_ + Socket on which the qp_run process replies + + +`past_d1 `_ + Undocumented + + +`past_d2 `_ + Undocumented + + +`provide_everything `_ + Undocumented + + +`psi_phasemask `_ + Undocumented + + +`pull_selection_results `_ + Undocumented + + +`push_selection_results `_ + Undocumented + + +`qp_run_address `_ + Address of the qp_run socket + Example : tcp://130.120.229.139:12345 + + +`reset_zmq_addresses `_ + Socket which pulls the results (2) + + +`run_selection_slave `_ + Undocumented + + +`run_wf `_ + Undocumented + + +`select_connected `_ + Undocumented + + +`select_doubles `_ + Undocumented + + +`select_singles `_ + Select determinants connected to i_det by H + + +`selection_collector `_ + Undocumented + + +`selection_slave `_ + Helper program to compute the PT2 in distributed mode. + + +`selection_slave_inproc `_ + Undocumented + + +`selection_slave_tcp `_ + Undocumented + + +`sort_selection_buffer `_ + Undocumented + + +`splash_p `_ + Undocumented + + +`splash_pq `_ + Undocumented + + +`spot_hasbeen `_ + Undocumented + + +`spot_isinwf `_ + Undocumented + + +`switch_qp_run_to_master `_ + Address of the master qp_run socket + Example : tcp://130.120.229.139:12345 + + +`task_done_to_taskserver `_ + Get a task from the task server + + +`update_energy `_ + Update energy when it is received from ZMQ + + +`var_pt2_ratio_run `_ + Undocumented + + +`wait_for_next_state `_ + Undocumented + + +`wait_for_state `_ + Wait for the ZMQ state to be ready + + +`wait_for_states `_ + Wait for the ZMQ state to be ready + + +`zmq_context `_ + Context for the ZeroMQ library + + +`zmq_delete_task `_ + When a task is done, it has to be removed from the list of tasks on the qp_run + queue. This guarantees that the results have been received in the pull. + + +`zmq_port `_ + Return the value of the ZMQ port from the corresponding integer + + +`zmq_port_start `_ + Address of the qp_run socket + Example : tcp://130.120.229.139:12345 + + +`zmq_selection `_ + Undocumented + + +`zmq_set_running `_ + Set the job to Running in QP-run + + +`zmq_socket_pair_inproc_address `_ + Socket which pulls the results (2) + + +`zmq_socket_pull_inproc_address `_ + Socket which pulls the results (2) + + +`zmq_socket_pull_tcp_address `_ + Socket which pulls the results (2) + + +`zmq_socket_push_inproc_address `_ + Socket which pulls the results (2) + + +`zmq_socket_push_tcp_address `_ + Socket which pulls the results (2) + + +`zmq_socket_sub_tcp_address `_ + Socket which pulls the results (2) + + +`zmq_state `_ + Threads executing work through the ZeroMQ interface + diff --git a/src/Davidson/README.rst b/src/Davidson/README.rst new file mode 100644 index 00000000..15e9b46a --- /dev/null +++ b/src/Davidson/README.rst @@ -0,0 +1,322 @@ +Needed Modules +============== +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +.. image:: tree_dependency.png + +* `Determinants `_ + +Documentation +============= +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +`ci_eigenvectors `_ + Eigenvectors/values of the CI matrix + + +`ci_eigenvectors_mono `_ + Eigenvectors/values of the CI matrix + + +`ci_eigenvectors_s2 `_ + Eigenvectors/values of the CI matrix + + +`ci_eigenvectors_s2_mono `_ + Eigenvectors/values of the CI matrix + + +`ci_electronic_energy `_ + Eigenvectors/values of the CI matrix + + +`ci_electronic_energy_mono `_ + Eigenvectors/values of the CI matrix + + +`ci_energy `_ + N_states lowest eigenvalues of the CI matrix + + +`dav_det `_ + Temporary arrays for parallel davidson + .br + Touched in davidson_miniserver_get + + +`dav_size `_ + Size of the arrays for Davidson + .br + Touched in davidson_miniserver_get + + +`dav_ut `_ + Temporary arrays for parallel davidson + .br + Touched in davidson_miniserver_get + + +`davidson_add_task `_ + Undocumented + + +`davidson_collect `_ + Undocumented + + +`davidson_collector `_ + Undocumented + + +`davidson_converged `_ + True if the Davidson algorithm is converged + + +`davidson_criterion `_ + Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] + + +`davidson_diag `_ + Davidson diagonalization. + .br + dets_in : bitmasks corresponding to determinants + .br + u_in : guess coefficients on the various states. Overwritten + on exit + .br + dim_in : leftmost dimension of u_in + .br + sze : Number of determinants + .br + N_st : Number of eigenstates + .br + iunit : Unit number for the I/O + .br + Initial guess vectors are not necessarily orthonormal + + +`davidson_diag_hjj `_ + Davidson diagonalization with specific diagonal elements of the H matrix + .br + H_jj : specific diagonal H matrix elements to diagonalize de Davidson + .br + dets_in : bitmasks corresponding to determinants + .br + u_in : guess coefficients on the various states. Overwritten + on exit + .br + dim_in : leftmost dimension of u_in + .br + sze : Number of determinants + .br + N_st : Number of eigenstates + .br + N_st_diag : Number of states in which H is diagonalized + .br + iunit : Unit for the I/O + .br + Initial guess vectors are not necessarily orthonormal + + +`davidson_diag_hjj_sjj `_ + Davidson diagonalization with specific diagonal elements of the H matrix + .br + H_jj : specific diagonal H matrix elements to diagonalize de Davidson + .br + S2_jj : specific diagonal S^2 matrix elements + .br + dets_in : bitmasks corresponding to determinants + .br + u_in : guess coefficients on the various states. Overwritten + on exit + .br + dim_in : leftmost dimension of u_in + .br + sze : Number of determinants + .br + N_st : Number of eigenstates + .br + N_st_diag : Number of states in which H is diagonalized. Assumed > sze + .br + iunit : Unit for the I/O + .br + Initial guess vectors are not necessarily orthonormal + + +`davidson_diag_hs2 `_ + Davidson diagonalization. + .br + dets_in : bitmasks corresponding to determinants + .br + u_in : guess coefficients on the various states. Overwritten + on exit + .br + dim_in : leftmost dimension of u_in + .br + sze : Number of determinants + .br + N_st : Number of eigenstates + .br + iunit : Unit number for the I/O + .br + Initial guess vectors are not necessarily orthonormal + + +`davidson_init `_ + Undocumented + + +`davidson_iter_max `_ + Max number of Davidson iterations + + +`davidson_miniserver_end `_ + Undocumented + + +`davidson_miniserver_get `_ + Undocumented + + +`davidson_miniserver_run `_ + Undocumented + + +`davidson_process `_ + Undocumented + + +`davidson_pull_results `_ + Undocumented + + +`davidson_push_results `_ + Undocumented + + +`davidson_run `_ + Undocumented + + +`davidson_run_slave `_ + Undocumented + + +`davidson_slave `_ + Undocumented + + +`davidson_slave_inproc `_ + Undocumented + + +`davidson_slave_tcp `_ + Undocumented + + +`davidson_slave_work `_ + Undocumented + + +`davidson_sze_max `_ + Max number of Davidson sizes + + +`det_inf `_ + Ordering function for determinants + + +`diagonalize_ci `_ + Replace the coefficients of the CI states by the coefficients of the + eigenstates of the CI matrix + + +`diagonalize_ci_mono `_ + Replace the coefficients of the CI states by the coefficients of the + eigenstates of the CI matrix + + +`first_guess `_ + Select all the determinants with the lowest energy as a starting point. + + +`h_s2_u_0_nstates `_ + Computes v_0 = H|u_0> and s_0 = S^2 |u_0> + .br + n : number of determinants + .br + H_jj : array of + .br + S2_jj : array of + + +`h_u_0_nstates `_ + Computes v_0 = H|u_0> + .br + n : number of determinants + .br + H_jj : array of + + +`max_blocksize `_ + Undocumented + + +`n_states_diag `_ + n_states_diag + + +`provide_everything `_ + Undocumented + + +`psi_energy `_ + Energy of the current wave function + + +`shortcut_ `_ + Undocumented + + +`sort_dets_ab `_ + Uncodumented : TODO + + +`sort_dets_ab_v `_ + Uncodumented : TODO + + +`sort_dets_ba_v `_ + Uncodumented : TODO + + +`sort_idx_ `_ + Undocumented + + +`sorted_ `_ + Undocumented + + +`tamiser `_ + Uncodumented : TODO + + +`threshold_davidson `_ + Thresholds of Davidson's algorithm + + +`u_0_h_u_0 `_ + Computes e_0 = / + .br + n : number of determinants + .br + + +`version_ `_ + Undocumented + From b207c0ed457f49862d63ef4640f1f6175bc70ca6 Mon Sep 17 00:00:00 2001 From: TApplencourt Date: Tue, 1 Nov 2016 16:35:26 -0500 Subject: [PATCH 03/64] Add .gitignore --- plugins/All_singles/.gitignore | 5 +++++ plugins/Full_CI_ZMQ/.gitignore | 5 +++++ plugins/mrcepa0/.gitignore | 5 +++++ 3 files changed, 15 insertions(+) create mode 100644 plugins/All_singles/.gitignore create mode 100644 plugins/Full_CI_ZMQ/.gitignore create mode 100644 plugins/mrcepa0/.gitignore diff --git a/plugins/All_singles/.gitignore b/plugins/All_singles/.gitignore new file mode 100644 index 00000000..7ac9fbf6 --- /dev/null +++ b/plugins/All_singles/.gitignore @@ -0,0 +1,5 @@ +IRPF90_temp/ +IRPF90_man/ +irpf90.make +irpf90_entities +tags \ No newline at end of file diff --git a/plugins/Full_CI_ZMQ/.gitignore b/plugins/Full_CI_ZMQ/.gitignore new file mode 100644 index 00000000..7ac9fbf6 --- /dev/null +++ b/plugins/Full_CI_ZMQ/.gitignore @@ -0,0 +1,5 @@ +IRPF90_temp/ +IRPF90_man/ +irpf90.make +irpf90_entities +tags \ No newline at end of file diff --git a/plugins/mrcepa0/.gitignore b/plugins/mrcepa0/.gitignore new file mode 100644 index 00000000..7ac9fbf6 --- /dev/null +++ b/plugins/mrcepa0/.gitignore @@ -0,0 +1,5 @@ +IRPF90_temp/ +IRPF90_man/ +irpf90.make +irpf90_entities +tags \ No newline at end of file From be6cef694c2658d457019d80281565198c230684 Mon Sep 17 00:00:00 2001 From: TApplencourt Date: Tue, 8 Nov 2016 11:40:55 -0600 Subject: [PATCH 04/64] Add pseudo to qp_convert --- .../qp_convert_output_to_ezfio.py | 120 +++++++++++++++++- 1 file changed, 119 insertions(+), 1 deletion(-) diff --git a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py index ff7ad225..87743686 100755 --- a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py +++ b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py @@ -273,8 +273,126 @@ def write_ezfio(res, filename): # \_| |___/\___|\__,_|\__,_|\___/ # - ezfio.set_pseudo_do_pseudo(False) + # INPUT + # {% for lanel,zcore, l_block in l_atom $} + # #local l_block l=0} + # {label} GEN {zcore} {len(l_block)-1 #lmax_block} + # {% for l_param in l_block%} + # {len(l_param) # list of parameter aka n_max_bock_max(n)} + # {% for coef,n,zeta for l_param} + # {coef,n, zeta} + + # OUTPUT + + # Local are 1 array padded by max(n_max_block) when l == 0 (output:k_loc_max) + # v_k[n-2][atom] = value + + #No Local are 2 array padded with max of lmax_block when l!=0 (output:lmax+1) and max(n_max_block)whem l !=0 (kmax) + # v_kl[l][n-2][atom] = value + + def pad(array, size, value=0): + new_array= array + for add in xrange(len(array), size): + new_array.append(value) + + return new_array + + def parse_str(pseudo_str): + '''Return 4d array atom,l,n, attribute (attribute is coef, n, zeta)''' + matrix = [] + array_l_max_block = [] + array_z_remove = [] + + for block in [b for b in pseudo_str.split('\n\n') if b]: + #First element is header, the rest are l_param + array_party = [i for i in re.split(r"\n\d+\n",block) if i] + + z_remove, l_max_block = map(int,array_party[0].split()[-2:]) + array_l_max_block.append(l_max_block) + array_z_remove.append(z_remove) + + matrix_3d.append([ [coef_n_zeta.split()[1:] for coef_n_zeta in l.split('\n')] for l in array_party[1:] ]) + + return (matrix, array_l_max_block, array_z_remove) + + def get_local_stuff(matrix): + + matrix_local_unpad = [atom[0] for atom in matrix] + k_loc_max = max(len(i) for i in matrix_local_unpad) + + matrix_local = [pad(ll,k_loc_max,[0.,0,0.]) for ll in matrix_local_unpad] + + m_coef =[ [float(i[0]) for i in atom] for atom in matrix_local] + m_n = [ [int(i[1])-2 for i in atom] for atom in matrix_local] + m_zeta = [ [float(i[2]) for i in atom] for atom in matrix_local] + + return (k_loc_max, m_coef,m_n,m_zeta) + + def get_non_local_stuff(matrix): + + matrix_unlocal_unpad = [atom[1:] for atom in matrix] + l_max_block = max(len(i) for i in matrix_unlocal_unpad) + k_max = max( [len(item) for row in matrix_unlocal_unpad for item in row ] ) + + matrix_unlocal_semipaded =[ [pad(item,k_max,[0.,0,0.]) for item in row] for row in matrix_unlocal_unpad] + + empty_row = [ [0.,0,0.] for k in range(l_max_block)] + matrix_unlocal = [pad(ll,l_max_block,empty_row) for ll in matrix_unlocal_semipaded] + + m_coef_noloc = [ [ [ float(k[0]) for k in j ] for j in i ] for i in matrix_local ] + m_n_noloc = [ [ [ int(k[1])-2 for k in j ] for j in i ] for i in matrix_local ] + m_zeta_noloc = [ [ [ float(k[2]) for k in j ] for j in i ] for i in matrix_local ] + + return (l_max_block,k_max, m_coef_noloc,m_n_noloc,m_zeta_noloc) + + try: + pseudo_str = res_file.get_pseudo() + except: + ezfio.set_pseudo_do_pseudo(False) + else: + ezfio.set_pseudo_do_pseudo(True) + matrix, array_l_max_block, array_z_remove = parse(pseudo_str) + + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # + # Z _ e f f , a l p h a / b e t a _ e l e c # + # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # + + ezfio.pseudo_charge_remove = array_z_remove + ezfio.nuclei_nucl_charge = ezfio.nuclei_nucl_charge - array_z_remove + + import math + num_elec = sum(ezfio.nuclei_nucl_charge) + + ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.)) + ezfio.electrons_elec_beta_num = int(math.floor(num_beta / 2.)) + + # Change all the array 'cause EZFIO + # v_kl (v, l) => v_kl(l,v) + # v_kl => zip(*_v_kl) + # [[7.0, 79.74474797, -49.45159098], [1.0, 5.41040609, -4.60151975]] + # [(7.0, 1.0), (79.74474797, 5.41040609), (-49.45159098, -4.60151975)] + + # ~#~#~#~#~ # + # L o c a l # + # ~#~#~#~#~ # + + klocmax, m_coef,m_n,m_zeta = get_local_stuff(matrix) + ezfio.pseudo_pseudo_klocmax = klocmax + + ezfio.pseudo_pseudo_v_k = zip(*m_coef) + ezfio.pseudo_pseudo_n_k = zip(*m_n) + ezfio.pseudo_pseudo_dz_k = zip(*m_zeta) + + # ~#~#~#~#~#~#~#~#~ # + # N o n _ L o c a l # + # ~#~#~#~#~#~#~#~#~ # + + l_max_block,k_max, m_coef_noloc,m_n_noloc,m_zeta_noloc = get_non_local_stuff(matrix) + + ezfio.pseudo_pseudo_v_kl = zip(*m_coef_noloc) + ezfio.pseudo_pseudo_n_kl = zip(*m_n_noloc) + ezfio.pseudo_pseudo_dz_kl = zip(*m_zeta_noloc) def get_full_path(file_path): file_path = os.path.expanduser(file_path) From 90418ec72899d0771a5ac8aeb4287daf5f210f49 Mon Sep 17 00:00:00 2001 From: TApplencourt Date: Tue, 8 Nov 2016 15:29:35 -0600 Subject: [PATCH 05/64] Working pseudo --- configure | 2 +- .../qp_convert_output_to_ezfio.py | 105 +++++++++--------- scripts/module/module_handler.py | 1 + .../pot_ao_pseudo_ints.irp.f | 21 +--- src/Pseudo/EZFIO.cfg | 12 ++ src/Utils/map_module.f90 | 28 +++-- tests/input/h2o.xyz | 2 +- 7 files changed, 93 insertions(+), 78 deletions(-) diff --git a/configure b/configure index 8cb02608..bb27fffe 100755 --- a/configure +++ b/configure @@ -122,7 +122,7 @@ docopt = Info( default_path=join(QP_ROOT_INSTALL, "docopt")) resultsFile = Info( - url='{head}/LCPQ/resultsFile/{tail}'.format(**path_github), + url='{head}/TApplencourt/resultsFile/{tail}'.format(**path_github), description=' resultsFile', default_path=join(QP_ROOT_INSTALL, "resultsFile")) diff --git a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py index 87743686..dbe686c6 100755 --- a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py +++ b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py @@ -12,26 +12,24 @@ Option: """ - import sys import os from functools import reduce - # ~#~#~#~#~#~#~#~ # # Add to the path # # ~#~#~#~#~#~#~#~ # - try: QP_ROOT = os.environ["QP_ROOT"] except: print "Error: QP_ROOT environment variable not found." sys.exit(1) else: - sys.path = [QP_ROOT + "/install/EZFIO/Python", - QP_ROOT + "/resultsFile", - QP_ROOT + "/scripts"] + sys.path + sys.path = [ + QP_ROOT + "/install/EZFIO/Python", QP_ROOT + "/resultsFile", QP_ROOT + + "/scripts" + ] + sys.path # ~#~#~#~#~#~ # # I m p o r t # @@ -39,7 +37,6 @@ else: from ezfio import ezfio - try: from resultsFile import * except: @@ -254,7 +251,7 @@ def write_ezfio(res, filename): for coef in m.vector: MoMatrix.append(coef) - while len(MoMatrix) < len(MOs[0].vector) ** 2: + while len(MoMatrix) < len(MOs[0].vector)**2: MoMatrix.append(0.) # ~#~#~#~#~ # @@ -273,7 +270,6 @@ def write_ezfio(res, filename): # \_| |___/\___|\__,_|\__,_|\___/ # - # INPUT # {% for lanel,zcore, l_block in l_atom $} # #local l_block l=0} @@ -292,80 +288,81 @@ def write_ezfio(res, filename): # v_kl[l][n-2][atom] = value def pad(array, size, value=0): - new_array= array - for add in xrange(len(array), size): - new_array.append(value) + new_array = array + for add in xrange(len(array), size): + new_array.append(value) - return new_array + return new_array def parse_str(pseudo_str): - '''Return 4d array atom,l,n, attribute (attribute is coef, n, zeta)''' - matrix = [] - array_l_max_block = [] - array_z_remove = [] + '''Return 4d array atom,l,n, attribute (attribute is coef, n, zeta)''' + matrix = [] + array_l_max_block = [] + array_z_remove = [] - for block in [b for b in pseudo_str.split('\n\n') if b]: - #First element is header, the rest are l_param - array_party = [i for i in re.split(r"\n\d+\n",block) if i] + for block in [b for b in pseudo_str.split('\n\n') if b]: + #First element is header, the rest are l_param + array_party = [i for i in re.split(r"\n\d+\n", block) if i] - z_remove, l_max_block = map(int,array_party[0].split()[-2:]) - array_l_max_block.append(l_max_block) - array_z_remove.append(z_remove) + z_remove, l_max_block = map(int, array_party[0].split()[-2:]) + array_l_max_block.append(l_max_block) + array_z_remove.append(z_remove) - matrix_3d.append([ [coef_n_zeta.split()[1:] for coef_n_zeta in l.split('\n')] for l in array_party[1:] ]) + matrix.append([[coef_n_zeta.split()[1:] for coef_n_zeta in l.split('\n')] for l in array_party[1:]]) - return (matrix, array_l_max_block, array_z_remove) + return (matrix, array_l_max_block, array_z_remove) def get_local_stuff(matrix): - - matrix_local_unpad = [atom[0] for atom in matrix] - k_loc_max = max(len(i) for i in matrix_local_unpad) - matrix_local = [pad(ll,k_loc_max,[0.,0,0.]) for ll in matrix_local_unpad] + matrix_local_unpad = [atom[0] for atom in matrix] + k_loc_max = max(len(i) for i in matrix_local_unpad) - m_coef =[ [float(i[0]) for i in atom] for atom in matrix_local] - m_n = [ [int(i[1])-2 for i in atom] for atom in matrix_local] - m_zeta = [ [float(i[2]) for i in atom] for atom in matrix_local] + matrix_local = [ pad(ll, k_loc_max, [0., 2, 0.]) for ll in matrix_local_unpad] - return (k_loc_max, m_coef,m_n,m_zeta) + m_coef = [[float(i[0]) for i in atom] for atom in matrix_local] + m_n = [[int(i[1]) - 2 for i in atom] for atom in matrix_local] + m_zeta = [[float(i[2]) for i in atom] for atom in matrix_local] + return (k_loc_max, m_coef, m_n, m_zeta) def get_non_local_stuff(matrix): matrix_unlocal_unpad = [atom[1:] for atom in matrix] l_max_block = max(len(i) for i in matrix_unlocal_unpad) - k_max = max( [len(item) for row in matrix_unlocal_unpad for item in row ] ) + k_max = max([len(item) for row in matrix_unlocal_unpad for item in row]) - matrix_unlocal_semipaded =[ [pad(item,k_max,[0.,0,0.]) for item in row] for row in matrix_unlocal_unpad] + matrix_unlocal_semipaded = [[pad(item, k_max, [0., 2, 0.]) for item in row] for row in matrix_unlocal_unpad] - empty_row = [ [0.,0,0.] for k in range(l_max_block)] - matrix_unlocal = [pad(ll,l_max_block,empty_row) for ll in matrix_unlocal_semipaded] + empty_row = [[0., 2, 0.] for k in range(l_max_block)] + matrix_unlocal = [ pad(ll, l_max_block, empty_row) for ll in matrix_unlocal_semipaded ] - m_coef_noloc = [ [ [ float(k[0]) for k in j ] for j in i ] for i in matrix_local ] - m_n_noloc = [ [ [ int(k[1])-2 for k in j ] for j in i ] for i in matrix_local ] - m_zeta_noloc = [ [ [ float(k[2]) for k in j ] for j in i ] for i in matrix_local ] - - return (l_max_block,k_max, m_coef_noloc,m_n_noloc,m_zeta_noloc) + m_coef_noloc = [[[float(k[0]) for k in j] for j in i] for i in matrix_unlocal] + m_n_noloc = [[[int(k[1]) - 2 for k in j] for j in i] for i in matrix_unlocal] + m_zeta_noloc = [[[float(k[2]) for k in j] for j in i] for i in matrix_unlocal] + + return (l_max_block, k_max, m_coef_noloc, m_n_noloc, m_zeta_noloc) try: - pseudo_str = res_file.get_pseudo() + pseudo_str = res_file.get_pseudo() except: - ezfio.set_pseudo_do_pseudo(False) + ezfio.set_pseudo_do_pseudo(False) else: - ezfio.set_pseudo_do_pseudo(True) - matrix, array_l_max_block, array_z_remove = parse(pseudo_str) + ezfio.set_pseudo_do_pseudo(True) + matrix, array_l_max_block, array_z_remove = parse_str(pseudo_str) # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # # Z _ e f f , a l p h a / b e t a _ e l e c # # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # ezfio.pseudo_charge_remove = array_z_remove - ezfio.nuclei_nucl_charge = ezfio.nuclei_nucl_charge - array_z_remove + ezfio.nuclei_nucl_charge = [ + i - j for i, j in zip(ezfio.nuclei_nucl_charge, array_z_remove) + ] import math num_elec = sum(ezfio.nuclei_nucl_charge) ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.)) - ezfio.electrons_elec_beta_num = int(math.floor(num_beta / 2.)) + ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.)) # Change all the array 'cause EZFIO # v_kl (v, l) => v_kl(l,v) @@ -377,29 +374,35 @@ def write_ezfio(res, filename): # L o c a l # # ~#~#~#~#~ # - klocmax, m_coef,m_n,m_zeta = get_local_stuff(matrix) + klocmax, m_coef, m_n, m_zeta = get_local_stuff(matrix) ezfio.pseudo_pseudo_klocmax = klocmax ezfio.pseudo_pseudo_v_k = zip(*m_coef) ezfio.pseudo_pseudo_n_k = zip(*m_n) ezfio.pseudo_pseudo_dz_k = zip(*m_zeta) - + # ~#~#~#~#~#~#~#~#~ # # N o n _ L o c a l # # ~#~#~#~#~#~#~#~#~ # - l_max_block,k_max, m_coef_noloc,m_n_noloc,m_zeta_noloc = get_non_local_stuff(matrix) + l_max_block, k_max, m_coef_noloc, m_n_noloc, m_zeta_noloc = get_non_local_stuff( + matrix) + + ezfio.pseudo_pseudo_lmax = l_max_block - 1 + ezfio.pseudo_pseudo_kmax = k_max ezfio.pseudo_pseudo_v_kl = zip(*m_coef_noloc) ezfio.pseudo_pseudo_n_kl = zip(*m_n_noloc) ezfio.pseudo_pseudo_dz_kl = zip(*m_zeta_noloc) + def get_full_path(file_path): file_path = os.path.expanduser(file_path) file_path = os.path.expandvars(file_path) file_path = os.path.abspath(file_path) return file_path + if __name__ == '__main__': arguments = docopt(__doc__) diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py index 0667c376..e2c596d1 100755 --- a/scripts/module/module_handler.py +++ b/scripts/module/module_handler.py @@ -298,6 +298,7 @@ if __name__ == '__main__': # Don't update if we are not in the main repository from is_master_repository import is_master_repository if not is_master_repository: + print 'Not in the master repo' sys.exit() path = os.path.join(module_abs, ".gitignore") diff --git a/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f b/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f index b34b201e..c6737dac 100644 --- a/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f +++ b/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f @@ -3,7 +3,11 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)] BEGIN_DOC ! Pseudo-potential integrals END_DOC - + + + print*, 'Hi from ao_pseudo_integral' + print*, read_ao_one_integrals + if (read_ao_one_integrals) then call read_one_e_integrals('ao_pseudo_integral', ao_pseudo_integral,& size(ao_pseudo_integral,1), size(ao_pseudo_integral,2)) @@ -53,13 +57,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu call wall_time(wall_1) call cpu_time(cpu_1) -!write(33,*) 'xxxLOCxxx' -!write(33,*) 'pseudo_klocmax', pseudo_klocmax -!write(33,*) 'pseudo_v_k_transp ', pseudo_v_k_transp -!write(33,*) 'pseudo_n_k_transp ', pseudo_n_k_transp -!write(33,*) 'pseudo_dz_k_transp', pseudo_dz_k_transp -!write(33,*) 'xxxLOCxxx' - thread_num = 0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & @@ -109,14 +106,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu pseudo_n_k_transp (1,k), & pseudo_dz_k_transp(1,k), & A_center,power_A,alpha,B_center,power_B,beta,C_center) -! write(33,*) i,j,k -! write(33,*) A_center,power_A,alpha,B_center,power_B,beta,C_center, & -! Vloc(pseudo_klocmax, & -! pseudo_v_k_transp (1,k), & -! pseudo_n_k_transp (1,k), & -! pseudo_dz_k_transp(1,k), & -! A_center,power_A,alpha,B_center,power_B,beta,C_center) -! write(33,*) enddo ao_pseudo_integral_local(i,j) = ao_pseudo_integral_local(i,j) +& diff --git a/src/Pseudo/EZFIO.cfg b/src/Pseudo/EZFIO.cfg index fc23b678..04eea7c6 100644 --- a/src/Pseudo/EZFIO.cfg +++ b/src/Pseudo/EZFIO.cfg @@ -86,4 +86,16 @@ doc: QMC grid interface: ezfio size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size) +[disk_access_pseudo_local_integrals] +type: Disk_access +doc: Read/Write the local ntegrals from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + +[disk_access_pseudo_no_local_integrals] +type: Disk_access +doc: Read/Write the no-local ntegrals from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + diff --git a/src/Utils/map_module.f90 b/src/Utils/map_module.f90 index c2a5cbf1..1d09e4e0 100644 --- a/src/Utils/map_module.f90 +++ b/src/Utils/map_module.f90 @@ -17,17 +17,22 @@ module map_module ! should be called before getting data from the map. use omp_lib + use iso_fortran_env - integer, parameter :: integral_kind = 8 + integer, parameter :: integral_kind = 16 ! 8 - integer, parameter :: cache_key_kind = 2 - integer, parameter :: cache_map_size_kind = 4 + integer, parameter :: cache_key_kind = 4 ! 2 + integer, parameter :: cache_map_size_kind = 8 ! 4 - integer, parameter :: key_kind = 8 - integer, parameter :: map_size_kind = 8 + integer, parameter :: key_kind = 16 !8 + integer, parameter :: map_size_kind =16 ! 8 - integer, parameter :: map_shift = -15 - integer*8, parameter :: map_mask = ibset(0_8,15)-1_8 + integer, parameter :: map_shift = -31 !-15 +!integer*8, parameter :: map_mask = ibset(0_8,15)-1_8 + + integer(kind=int16), parameter :: z_kind = 0 + integer(kind=int16), parameter :: o_kind = 1 + integer(kind=int16), parameter :: map_mask = ibset(z_kind,15)-o_kind type cache_map_type real(integral_kind), pointer :: value(:) @@ -45,8 +50,13 @@ module map_module integer*8, pointer :: consolidated_idx(:) logical :: sorted logical :: consolidated - integer(map_size_kind) :: map_size - integer(map_size_kind) :: n_elements +! integer(kind=map_size_kind) :: map_size +! integer(kind=map_size_kind) :: n_elements + + integer(kind=int16) :: map_size + integer(kind=int16) :: n_elements + + integer(omp_lock_kind) :: lock end type map_type diff --git a/tests/input/h2o.xyz b/tests/input/h2o.xyz index e8cd039b..99268e5d 100644 --- a/tests/input/h2o.xyz +++ b/tests/input/h2o.xyz @@ -1,6 +1,6 @@ 3 XYZ file: coordinates in Angstrom -H 0.7510000000 0.1940000000 0.0000000000 O 0.0000000000 -0.3880000000 0.0000000000 +H 0.7510000000 0.1940000000 0.0000000000 H -0.7510000000 0.1940000000 0.0000000000 From 90042a19f428f0e6d0b56499f720b02fb9fa858a Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Wed, 16 Nov 2016 16:38:57 +0100 Subject: [PATCH 06/64] Dressed matrix for pt2 works for one state --- config/ifort.cfg | 2 +- plugins/MRPT_Utils/energies_cas.irp.f | 176 +++++++++++++------------- plugins/MRPT_Utils/mrpt_utils.irp.f | 50 ++++---- 3 files changed, 114 insertions(+), 114 deletions(-) diff --git a/config/ifort.cfg b/config/ifort.cfg index 843e887b..4cf7829e 100644 --- a/config/ifort.cfg +++ b/config/ifort.cfg @@ -18,7 +18,7 @@ IRPF90_FLAGS : --ninja --align=32 # 0 : Deactivate # [OPTION] -MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below CACHE : 1 ; Enable cache_compile.py OPENMP : 1 ; Append OpenMP flags diff --git a/plugins/MRPT_Utils/energies_cas.irp.f b/plugins/MRPT_Utils/energies_cas.irp.f index ac399ce7..c1ce50e7 100644 --- a/plugins/MRPT_Utils/energies_cas.irp.f +++ b/plugins/MRPT_Utils/energies_cas.irp.f @@ -1,9 +1,9 @@ BEGIN_PROVIDER [ double precision, energy_cas_dyall, (N_states)] implicit none integer :: i - double precision :: energies(N_states_diag) + double precision :: energies(N_states) do i = 1, N_states - call u0_H_dyall_u0(energies,psi_active,psi_coef,n_det,psi_det_size,psi_det_size,N_states_diag,i) + call u0_H_dyall_u0(energies,psi_active,psi_coef,n_det,psi_det_size,psi_det_size,N_states,i) energy_cas_dyall(i) = energies(i) print*, 'energy_cas_dyall(i)', energy_cas_dyall(i) enddo @@ -13,9 +13,9 @@ END_PROVIDER BEGIN_PROVIDER [ double precision, energy_cas_dyall_no_exchange, (N_states)] implicit none integer :: i - double precision :: energies(N_states_diag) + double precision :: energies(N_states) do i = 1, N_states - call u0_H_dyall_u0_no_exchange(energies,psi_active,psi_coef,n_det,psi_det_size,psi_det_size,N_states_diag,i) + call u0_H_dyall_u0_no_exchange(energies,psi_active,psi_coef,n_det,psi_det_size,psi_det_size,N_states,i) energy_cas_dyall_no_exchange(i) = energies(i) print*, 'energy_cas_dyall(i)_no_exchange', energy_cas_dyall_no_exchange(i) enddo @@ -28,22 +28,22 @@ BEGIN_PROVIDER [ double precision, one_creat, (n_act_orb,2,N_states)] integer :: i,j integer :: ispin integer :: orb, hole_particle,spin_exc - double precision :: norm_out(N_states_diag) + double precision :: norm_out(N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) use bitmasks integer :: iorb integer :: state_target - double precision :: energies(n_states_diag) + double precision :: energies(n_states) do iorb = 1,n_act_orb do ispin = 1,2 orb = list_act(iorb) hole_particle = 1 spin_exc = ispin do i = 1, n_det - do j = 1, n_states_diag + do j = 1, n_states psi_in_out_coef(i,j) = psi_coef(i,j) enddo do j = 1, N_int @@ -53,8 +53,8 @@ BEGIN_PROVIDER [ double precision, one_creat, (n_act_orb,2,N_states)] enddo do state_target = 1,N_states call apply_exc_to_psi(orb,hole_particle,spin_exc, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) one_creat(iorb,ispin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo @@ -68,22 +68,22 @@ BEGIN_PROVIDER [ double precision, one_anhil, (n_act_orb,2,N_states)] integer :: i,j integer :: ispin integer :: orb, hole_particle,spin_exc - double precision :: norm_out(N_states_diag) + double precision :: norm_out(N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) integer :: iorb integer :: state_target - double precision :: energies(n_states_diag) + double precision :: energies(n_states) do iorb = 1,n_act_orb do ispin = 1,2 orb = list_act(iorb) hole_particle = -1 spin_exc = ispin do i = 1, n_det - do j = 1, n_states_diag + do j = 1, n_states psi_in_out_coef(i,j) = psi_coef(i,j) enddo do j = 1, N_int @@ -93,8 +93,8 @@ BEGIN_PROVIDER [ double precision, one_anhil, (n_act_orb,2,N_states)] enddo do state_target = 1, N_states call apply_exc_to_psi(orb,hole_particle,spin_exc, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) one_anhil(iorb,ispin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo @@ -109,15 +109,15 @@ BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2,N_states) integer :: ispin,jspin integer :: orb_i, hole_particle_i,spin_exc_i integer :: orb_j, hole_particle_j,spin_exc_j - double precision :: norm_out(N_states_diag) + double precision :: norm_out(N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) integer :: iorb,jorb integer :: state_target - double precision :: energies(n_states_diag) + double precision :: energies(n_states) do iorb = 1,n_act_orb do ispin = 1,2 orb_i = list_act(iorb) @@ -129,7 +129,7 @@ BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2,N_states) hole_particle_j = 1 spin_exc_j = jspin do i = 1, n_det - do j = 1, n_states_diag + do j = 1, n_states psi_in_out_coef(i,j) = psi_coef(i,j) enddo do j = 1, N_int @@ -139,10 +139,10 @@ BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2,N_states) enddo do state_target = 1 , N_states call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) two_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo @@ -159,16 +159,16 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2,N_states) integer :: ispin,jspin integer :: orb_i, hole_particle_i,spin_exc_i integer :: orb_j, hole_particle_j,spin_exc_j - double precision :: norm_out(N_states_diag) + double precision :: norm_out(N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) integer :: iorb,jorb integer :: state_target state_target = 1 - double precision :: energies(n_states_diag) + double precision :: energies(n_states) do iorb = 1,n_act_orb do ispin = 1,2 orb_i = list_act(iorb) @@ -180,7 +180,7 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2,N_states) hole_particle_j = -1 spin_exc_j = jspin do i = 1, n_det - do j = 1, n_states_diag + do j = 1, n_states psi_in_out_coef(i,j) = psi_coef(i,j) enddo do j = 1, N_int @@ -189,10 +189,10 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2,N_states) enddo enddo call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) two_anhil(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo @@ -208,15 +208,15 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2 integer :: ispin,jspin integer :: orb_i, hole_particle_i,spin_exc_i integer :: orb_j, hole_particle_j,spin_exc_j - double precision :: norm_out(N_states_diag) + double precision :: norm_out(N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) integer :: iorb,jorb integer :: state_target - double precision :: energies(n_states_diag) + double precision :: energies(n_states) do iorb = 1,n_act_orb do ispin = 1,2 orb_i = list_act(iorb) @@ -228,7 +228,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2 hole_particle_j = -1 spin_exc_j = jspin do i = 1, n_det - do j = 1, n_states_diag + do j = 1, n_states psi_in_out_coef(i,j) = psi_coef(i,j) enddo do j = 1, N_int @@ -238,14 +238,14 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2 enddo do state_target = 1, N_states call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) if(orb_i == orb_j .and. ispin .ne. jspin)then - call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) one_anhil_one_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) else - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) one_anhil_one_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) endif enddo @@ -264,16 +264,16 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a integer :: orb_i, hole_particle_i,spin_exc_i integer :: orb_j, hole_particle_j,spin_exc_j integer :: orb_k, hole_particle_k,spin_exc_k - double precision :: norm_out(N_states_diag) + double precision :: norm_out(N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) integer :: iorb,jorb integer :: korb integer :: state_target - double precision :: energies(n_states_diag) + double precision :: energies(n_states) do iorb = 1,n_act_orb do ispin = 1,2 orb_i = list_act(iorb) @@ -290,7 +290,7 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a hole_particle_k = -1 spin_exc_k = kspin do i = 1, n_det - do j = 1, n_states_diag + do j = 1, n_states psi_in_out_coef(i,j) = psi_coef(i,j) enddo do j = 1, N_int @@ -301,12 +301,12 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a do state_target = 1, N_states call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) two_anhil_one_creat(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo @@ -326,16 +326,16 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a integer :: orb_i, hole_particle_i,spin_exc_i integer :: orb_j, hole_particle_j,spin_exc_j integer :: orb_k, hole_particle_k,spin_exc_k - double precision :: norm_out(N_states_diag) + double precision :: norm_out(N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) integer :: iorb,jorb integer :: korb integer :: state_target - double precision :: energies(n_states_diag) + double precision :: energies(n_states) do iorb = 1,n_act_orb do ispin = 1,2 orb_i = list_act(iorb) @@ -352,7 +352,7 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a hole_particle_k = -1 spin_exc_k = kspin do i = 1, n_det - do j = 1, n_states_diag + do j = 1, n_states psi_in_out_coef(i,j) = psi_coef(i,j) enddo do j = 1, N_int @@ -362,12 +362,12 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a enddo do state_target = 1, N_states call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) two_creat_one_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo @@ -387,16 +387,16 @@ BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2 integer :: orb_i, hole_particle_i,spin_exc_i integer :: orb_j, hole_particle_j,spin_exc_j integer :: orb_k, hole_particle_k,spin_exc_k - double precision :: norm_out(N_states_diag) + double precision :: norm_out(N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) integer :: iorb,jorb integer :: korb integer :: state_target - double precision :: energies(n_states_diag) + double precision :: energies(n_states) do iorb = 1,n_act_orb do ispin = 1,2 orb_i = list_act(iorb) @@ -413,7 +413,7 @@ BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2 hole_particle_k = 1 spin_exc_k = kspin do i = 1, n_det - do j = 1, n_states_diag + do j = 1, n_states psi_in_out_coef(i,j) = psi_coef(i,j) enddo do j = 1, N_int @@ -423,12 +423,12 @@ BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2 enddo do state_target = 1, N_states call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) three_creat(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo @@ -448,16 +448,16 @@ BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2 integer :: orb_i, hole_particle_i,spin_exc_i integer :: orb_j, hole_particle_j,spin_exc_j integer :: orb_k, hole_particle_k,spin_exc_k - double precision :: norm_out(N_states_diag) + double precision :: norm_out(N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) integer :: iorb,jorb integer :: korb integer :: state_target - double precision :: energies(n_states_diag) + double precision :: energies(n_states) do iorb = 1,n_act_orb do ispin = 1,2 orb_i = list_act(iorb) @@ -474,7 +474,7 @@ BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2 hole_particle_k = -1 spin_exc_k = kspin do i = 1, n_det - do j = 1, n_states_diag + do j = 1, n_states psi_in_out_coef(i,j) = psi_coef(i,j) enddo do j = 1, N_int @@ -484,12 +484,12 @@ BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2 enddo do state_target = 1, N_states call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) three_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo @@ -511,15 +511,15 @@ END_PROVIDER integer :: ispin,jspin integer :: orb_i, hole_particle_i integer :: orb_v - double precision :: norm_out(N_states_diag) + double precision :: norm_out(N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) integer :: iorb,jorb,i_ok integer :: state_target - double precision :: energies(n_states_diag) + double precision :: energies(n_states) double precision :: hij double precision :: norm(N_states,2),norm_no_inv(N_states,2),norm_bis(N_states,2) double precision :: energies_alpha_beta(N_states,2) @@ -585,7 +585,7 @@ END_PROVIDER energies_alpha_beta(state_target, ispin) = - mo_bielec_integral_jj_exchange(orb_i,orb_v) ! energies_alpha_beta(state_target, ispin) = 0.d0 if(norm(state_target,ispin) .ne. 0.d0 .and. dabs(norm_no_inv(state_target,ispin)) .gt. thresh_norm)then - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) energies_alpha_beta(state_target, ispin) += energies(state_target) endif enddo @@ -616,15 +616,15 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta integer :: i,iorb,j integer :: ispin,jspin integer :: orb_i, hole_particle_i - double precision :: norm_out(N_states_diag) + double precision :: norm_out(N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) integer :: jorb,i_ok,aorb,orb_a integer :: state_target - double precision :: energies(n_states_diag) + double precision :: energies(n_states) double precision :: hij double precision :: norm(N_states,2),norm_no_inv(N_states,2) double precision :: energies_alpha_beta(N_states,2) @@ -688,7 +688,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta do state_target = 1, N_states energies_alpha_beta(state_target, ispin) = 0.d0 if(norm(state_target,ispin) .ne. 0.d0 .and. dabs(norm_no_inv(state_target,ispin)) .gt. thresh_norm)then - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) energies_alpha_beta(state_target, ispin) += energies(state_target) endif enddo @@ -719,15 +719,15 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State integer :: ispin,jspin integer :: orb_i, hole_particle_i integer :: orb_v - double precision :: norm_out(N_states_diag) + double precision :: norm_out(N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) integer :: iorb,jorb,i_ok,aorb,orb_a integer :: state_target - double precision :: energies(n_states_diag) + double precision :: energies(n_states) double precision :: hij double precision :: norm(N_states,2),norm_no_inv(N_states,2) double precision :: energies_alpha_beta(N_states,2) @@ -791,7 +791,7 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State do state_target = 1, N_states energies_alpha_beta(state_target, ispin) = 0.d0 if(norm(state_target,ispin) .ne. 0.d0 .and. dabs(norm_no_inv(state_target,ispin)) .gt. thresh_norm)then - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) ! print*, energies(state_target) energies_alpha_beta(state_target, ispin) += energies(state_target) endif @@ -825,19 +825,19 @@ END_PROVIDER integer :: ispin,jspin integer :: orb_i, hole_particle_i integer :: orb_v - double precision :: norm_out(N_states_diag),diag_elem(N_det),interact_psi0(N_det) + double precision :: norm_out(N_states),diag_elem(N_det),interact_psi0(N_det) double precision :: delta_e_inact_virt(N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) double precision, allocatable :: H_matrix(:,:),eigenvectors(:,:),eigenvalues(:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag),H_matrix(N_det+1,N_det+1)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states),H_matrix(N_det+1,N_det+1)) allocate (eigenvectors(size(H_matrix,1),N_det+1)) allocate (eigenvalues(N_det+1)) integer :: iorb,jorb,i_ok integer :: state_target - double precision :: energies(n_states_diag) + double precision :: energies(n_states) double precision :: hij double precision :: energies_alpha_beta(N_states,2) @@ -973,21 +973,21 @@ subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from integer :: ispin,jspin integer :: orb_i, hole_particle_i integer :: orb_v - double precision :: norm_out(N_states_diag),diag_elem(N_det),interact_psi0(N_det) + double precision :: norm_out(N_states),diag_elem(N_det),interact_psi0(N_det) double precision :: delta_e_inact_virt(N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) double precision, allocatable :: H_matrix(:,:),eigenvectors(:,:),eigenvalues(:),interact_cas(:,:) double precision, allocatable :: delta_e_det(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag),H_matrix(N_det+1,N_det+1)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states),H_matrix(N_det+1,N_det+1)) allocate (eigenvectors(size(H_matrix,1),N_det+1)) allocate (eigenvalues(N_det+1),interact_cas(N_det,N_det)) allocate (delta_e_det(N_det,N_det)) integer :: iorb,jorb,i_ok integer :: state_target - double precision :: energies(n_states_diag) + double precision :: energies(n_states) double precision :: hij double precision :: energies_alpha_beta(N_states,2) double precision :: lamda_pt2(N_det) diff --git a/plugins/MRPT_Utils/mrpt_utils.irp.f b/plugins/MRPT_Utils/mrpt_utils.irp.f index d7b1f0f6..4e8bc7d0 100644 --- a/plugins/MRPT_Utils/mrpt_utils.irp.f +++ b/plugins/MRPT_Utils/mrpt_utils.irp.f @@ -245,13 +245,13 @@ END_PROVIDER integer, allocatable :: iorder(:) ! Guess values for the "N_states_diag" states of the CI_dressed_pt2_new_eigenvectors - do j=1,min(N_states_diag,N_det) + do j=1,min(N_states,N_det) do i=1,N_det CI_dressed_pt2_new_eigenvectors(i,j) = psi_coef(i,j) enddo enddo - do j=N_det+1,N_states_diag + do j=min(N_states,N_det)+1,N_states_diag do i=1,N_det CI_dressed_pt2_new_eigenvectors(i,j) = 0.d0 enddo @@ -262,13 +262,12 @@ END_PROVIDER print*, 'Davidson not yet implemented for the dressing ... ' stop - else if (diag_algorithm == "Lapack") then - - allocate (eigenvectors(size(H_matrix_all_dets,1),N_det)) + else if (diag_algorithm == "Lapack") then + allocate (eigenvectors(N_det,N_det)) allocate (eigenvalues(N_det)) call lapack_diag(eigenvalues,eigenvectors, & - H_matrix_all_dets,size(H_matrix_all_dets,1),N_det) - CI_electronic_energy(:) = 0.d0 + Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det,N_det) + CI_electronic_dressed_pt2_new_energy(:) = 0.d0 if (s2_eig) then i_state = 0 allocate (s2_eigvalues(N_det)) @@ -279,22 +278,22 @@ END_PROVIDER do j=1,N_det ! Select at least n_states states with S^2 values closed to "expected_s2" if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then - i_state +=1 + i_state += 1 index_good_state_array(i_state) = j good_state_array(j) = .True. endif - if(i_state.eq.N_states) then + if (i_state==N_states) then exit endif enddo - if(i_state .ne.0)then + if (i_state /= 0) then ! Fill the first "i_state" states that have a correct S^2 value do j = 1, i_state do i=1,N_det - CI_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j)) + CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j)) enddo - CI_electronic_energy(j) = eigenvalues(index_good_state_array(j)) - CI_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j)) + CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(index_good_state_array(j)) + CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j)) enddo i_other_state = 0 do j = 1, N_det @@ -304,12 +303,12 @@ END_PROVIDER exit endif do i=1,N_det - CI_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j) + CI_dressed_pt2_new_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j) enddo - CI_electronic_energy(i_state+i_other_state) = eigenvalues(j) - CI_eigenvectors_s2(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state) + CI_electronic_dressed_pt2_new_energy(i_state+i_other_state) = eigenvalues(j) + CI_dressed_pt2_new_eigenvectors_s2(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state) enddo - + else print*,'' print*,'!!!!!!!! WARNING !!!!!!!!!' @@ -317,32 +316,33 @@ END_PROVIDER print*,' and the ',N_states_diag,'states requested' print*,' We did not find any state with S^2 values close to ',expected_s2 print*,' We will then set the first N_states eigenvectors of the H matrix' - print*,' as the CI_eigenvectors' + print*,' as the CI_dressed_pt2_new_eigenvectors' print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space' print*,'' do j=1,min(N_states_diag,N_det) do i=1,N_det - CI_eigenvectors(i,j) = eigenvectors(i,j) + CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j) enddo - CI_electronic_energy(j) = eigenvalues(j) - CI_eigenvectors_s2(j) = s2_eigvalues(j) + CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j) + CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(j) enddo endif deallocate(index_good_state_array,good_state_array) deallocate(s2_eigvalues) else - call u_0_S2_u_0(CI_eigenvectors_s2,eigenvectors,N_det,psi_det,N_int,& + call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2,eigenvectors,N_det,psi_det,N_int,& min(N_det,N_states_diag),size(eigenvectors,1)) ! Select the "N_states_diag" states of lowest energy do j=1,min(N_det,N_states_diag) do i=1,N_det - CI_eigenvectors(i,j) = eigenvectors(i,j) + CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j) enddo - CI_electronic_energy(j) = eigenvalues(j) + CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j) enddo endif deallocate(eigenvectors,eigenvalues) - endif + + endif END_PROVIDER From 8a91b293bf60c9c2e0af24ce6afa353ff7c31383 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Thu, 17 Nov 2016 17:03:48 +0100 Subject: [PATCH 07/64] now eigenfunction of S^2 --- config/ifort.cfg | 2 +- plugins/MRPT_Utils/energies_cas.irp.f | 192 ++--------------- plugins/MRPT_Utils/excitations_cas.irp.f | 259 +++++++++++++++++++---- plugins/MRPT_Utils/new_way.irp.f | 120 ----------- plugins/MRPT_Utils/print_1h2p.irp.f | 12 +- plugins/MRPT_Utils/psi_active_prov.irp.f | 35 +-- plugins/MRPT_Utils/special_hij.irp.f | 183 ++++++++++++++++ src/Bitmask/bitmask_cas_routines.irp.f | 21 ++ 8 files changed, 477 insertions(+), 347 deletions(-) create mode 100644 plugins/MRPT_Utils/special_hij.irp.f diff --git a/config/ifort.cfg b/config/ifort.cfg index 4cf7829e..843e887b 100644 --- a/config/ifort.cfg +++ b/config/ifort.cfg @@ -18,7 +18,7 @@ IRPF90_FLAGS : --ninja --align=32 # 0 : Deactivate # [OPTION] -MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below CACHE : 1 ; Enable cache_compile.py OPENMP : 1 ; Append OpenMP flags diff --git a/plugins/MRPT_Utils/energies_cas.irp.f b/plugins/MRPT_Utils/energies_cas.irp.f index c1ce50e7..f09c30cb 100644 --- a/plugins/MRPT_Utils/energies_cas.irp.f +++ b/plugins/MRPT_Utils/energies_cas.irp.f @@ -520,7 +520,7 @@ END_PROVIDER integer :: iorb,jorb,i_ok integer :: state_target double precision :: energies(n_states) - double precision :: hij + double precision :: hij,hij_test double precision :: norm(N_states,2),norm_no_inv(N_states,2),norm_bis(N_states,2) double precision :: energies_alpha_beta(N_states,2) @@ -552,11 +552,18 @@ END_PROVIDER call debug_det(psi_in_out,N_int) print*, 'pb, i_ok ne 0 !!!' endif +! call i_H_j_no_k_operators_from_act(psi_in_out(1,1,i),psi_det(1,1,i),N_int,hij_test) call i_H_j(psi_in_out(1,1,i),psi_det(1,1,i),N_int,hij) +! if(i==1.and.dabs(hij)>1.d-8)then +! if(dabs(hij)>1.d-8)then +! print*, ispin,vorb,iorb +! print*, i,hij,hij_test +! pause +! endif do j = 1, n_states double precision :: coef,contrib coef = psi_coef(i,j) !* psi_coef(i,j) - psi_in_out_coef(i,j) = sign(coef,psi_coef(i,j)) * hij + psi_in_out_coef(i,j) = coef * hij norm(j,ispin) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j) enddo enddo @@ -582,22 +589,18 @@ END_PROVIDER enddo enddo do state_target = 1, N_states - energies_alpha_beta(state_target, ispin) = - mo_bielec_integral_jj_exchange(orb_i,orb_v) -! energies_alpha_beta(state_target, ispin) = 0.d0 + energies_alpha_beta(state_target, ispin) = 0.d0 if(norm(state_target,ispin) .ne. 0.d0 .and. dabs(norm_no_inv(state_target,ispin)) .gt. thresh_norm)then - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) +! call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) + call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) energies_alpha_beta(state_target, ispin) += energies(state_target) endif enddo enddo ! ispin do state_target = 1, N_states if((norm_no_inv(state_target,1) + norm_no_inv(state_target,2)) .ne. 0.d0)then -! one_anhil_one_creat_inact_virt(iorb,vorb,state_target) = 0.5d0 * & -! ( energy_cas_dyall(state_target) - energies_alpha_beta(state_target,1) + & -! energy_cas_dyall(state_target) - energies_alpha_beta(state_target,2) ) -! print*, energies_alpha_beta(state_target,1) , energies_alpha_beta(state_target,2) -! print*, norm_bis(state_target,1) , norm_bis(state_target,2) - one_anhil_one_creat_inact_virt(iorb,vorb,state_target) = energy_cas_dyall(state_target) - & +! one_anhil_one_creat_inact_virt(iorb,vorb,state_target) = energy_cas_dyall(state_target) - & + one_anhil_one_creat_inact_virt(iorb,vorb,state_target) = energy_cas_dyall_no_exchange(state_target) - & ( energies_alpha_beta(state_target,1) + energies_alpha_beta(state_target,2) ) & /( norm_bis(state_target,1) + norm_bis(state_target,2) ) else @@ -688,24 +691,20 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta do state_target = 1, N_states energies_alpha_beta(state_target, ispin) = 0.d0 if(norm(state_target,ispin) .ne. 0.d0 .and. dabs(norm_no_inv(state_target,ispin)) .gt. thresh_norm)then - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) + call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) energies_alpha_beta(state_target, ispin) += energies(state_target) endif enddo enddo ! ispin do state_target = 1, N_states if((norm_no_inv(state_target,1) + norm_no_inv(state_target,2)) .ne. 0.d0)then - one_anhil_inact(iorb,aorb,state_target) = energy_cas_dyall(state_target) - & +! one_anhil_inact(iorb,aorb,state_target) = energy_cas_dyall(state_target) - & + one_anhil_inact(iorb,aorb,state_target) = energy_cas_dyall_no_exchange(state_target) - & ( energies_alpha_beta(state_target,1) + energies_alpha_beta(state_target,2) ) & /( norm_bis(state_target,1) + norm_bis(state_target,2) ) else one_anhil_inact(iorb,aorb,state_target) = 0.d0 endif -! print*, '********' -! print*, energies_alpha_beta(state_target,1) , energies_alpha_beta(state_target,2) -! print*, norm_bis(state_target,1) , norm_bis(state_target,2) -! print*, one_anhil_inact(iorb,aorb,state_target) -! print*, one_creat(aorb,1,state_target) enddo enddo enddo @@ -735,7 +734,7 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State double precision :: thresh_norm - thresh_norm = 1.d-10 + thresh_norm = 1.d-20 do aorb = 1,n_act_orb orb_a = list_act(aorb) @@ -791,15 +790,16 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State do state_target = 1, N_states energies_alpha_beta(state_target, ispin) = 0.d0 if(norm(state_target,ispin) .ne. 0.d0 .and. dabs(norm_no_inv(state_target,ispin)) .gt. thresh_norm)then - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) -! print*, energies(state_target) +! call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) + call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) energies_alpha_beta(state_target, ispin) += energies(state_target) endif enddo enddo ! ispin do state_target = 1, N_states if((norm_no_inv(state_target,1) + norm_no_inv(state_target,2)) .ne. 0.d0)then - one_creat_virt(aorb,vorb,state_target) = energy_cas_dyall(state_target) - & +! one_creat_virt(aorb,vorb,state_target) = energy_cas_dyall(state_target) - & + one_creat_virt(aorb,vorb,state_target) = energy_cas_dyall_no_exchange(state_target) - & ( energies_alpha_beta(state_target,1) + energies_alpha_beta(state_target,2) ) & /( norm_bis(state_target,1) + norm_bis(state_target,2) ) else @@ -815,154 +815,6 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State enddo deallocate(psi_in_out,psi_in_out_coef) -END_PROVIDER - - - BEGIN_PROVIDER [ double precision, one_anhil_one_creat_inact_virt_bis, (n_inact_orb,n_virt_orb,N_det,N_States)] -&BEGIN_PROVIDER [ double precision, corr_e_from_1h1p, (N_States)] - implicit none - integer :: i,vorb,j - integer :: ispin,jspin - integer :: orb_i, hole_particle_i - integer :: orb_v - double precision :: norm_out(N_states),diag_elem(N_det),interact_psi0(N_det) - double precision :: delta_e_inact_virt(N_states) - integer(bit_kind), allocatable :: psi_in_out(:,:,:) - double precision, allocatable :: psi_in_out_coef(:,:) - double precision, allocatable :: H_matrix(:,:),eigenvectors(:,:),eigenvalues(:) - use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states),H_matrix(N_det+1,N_det+1)) - allocate (eigenvectors(size(H_matrix,1),N_det+1)) - allocate (eigenvalues(N_det+1)) - - integer :: iorb,jorb,i_ok - integer :: state_target - double precision :: energies(n_states) - double precision :: hij - double precision :: energies_alpha_beta(N_states,2) - - - double precision :: accu(N_states),norm - double precision :: amplitudes_alpha_beta(N_det,2) - double precision :: delta_e_alpha_beta(N_det,2) - - corr_e_from_1h1p = 0.d0 - do vorb = 1,n_virt_orb - orb_v = list_virt(vorb) - do iorb = 1, n_inact_orb - orb_i = list_inact(iorb) -! print*, '---------------------------------------------------------------------------' - do j = 1, N_states - delta_e_inact_virt(j) = fock_core_inactive_total_spin_trace(orb_i,j) & - - fock_virt_total_spin_trace(orb_v,j) - enddo - do ispin = 1,2 - do i = 1, n_det - do j = 1, N_int - psi_in_out(j,1,i) = psi_det(j,1,i) - psi_in_out(j,2,i) = psi_det(j,2,i) - enddo - call do_mono_excitation(psi_in_out(1,1,i),orb_i,orb_v,ispin,i_ok) - if(i_ok.ne.1)then - print*, orb_i,orb_v - call debug_det(psi_in_out,N_int) - print*, 'pb, i_ok ne 0 !!!' - endif - interact_psi0(i) = 0.d0 - do j = 1 , N_det - call i_H_j(psi_in_out(1,1,i),psi_det(1,1,j),N_int,hij) - interact_psi0(i) += hij * psi_coef(j,1) - enddo - do j = 1, N_int - psi_in_out(j,1,i) = psi_active(j,1,i) - psi_in_out(j,2,i) = psi_active(j,2,i) - enddo - call i_H_j_dyall(psi_active(1,1,i),psi_active(1,1,i),N_int,hij) - diag_elem(i) = hij - enddo - do state_target = 1, N_states - ! Building the Hamiltonian matrix - H_matrix(1,1) = energy_cas_dyall(state_target) - do i = 1, N_det - ! interaction with psi0 - H_matrix(1,i+1) = interact_psi0(i)!* psi_coef(i,state_target) - H_matrix(i+1,1) = interact_psi0(i)!* psi_coef(i,state_target) - ! diagonal elements - H_matrix(i+1,i+1) = diag_elem(i) - delta_e_inact_virt(state_target) -! print*, 'H_matrix(i+1,i+1)',H_matrix(i+1,i+1) - do j = i+1, N_det - call i_H_j_dyall(psi_in_out(1,1,i),psi_in_out(1,1,j),N_int,hij) - H_matrix(i+1,j+1) = hij !0.d0 ! - H_matrix(j+1,i+1) = hij !0.d0 ! - enddo - enddo - print*, '***' - do i = 1, N_det+1 - write(*,'(100(F16.10,X))')H_matrix(i,:) - enddo - call lapack_diag(eigenvalues,eigenvectors,H_matrix,size(H_matrix,1),N_det+1) - corr_e_from_1h1p(state_target) += eigenvalues(1) - energy_cas_dyall(state_target) - norm = 0.d0 - do i = 1, N_det - psi_in_out_coef(i,state_target) = eigenvectors(i+1,1)/eigenvectors(1,1) -!! if(dabs(psi_coef(i,state_target)*) .gt. 1.d-8)then - if(dabs(psi_in_out_coef(i,state_target)) .gt. 1.d-8)then -! if(dabs(interact_psi0(i)) .gt. 1.d-8)then - delta_e_alpha_beta(i,ispin) = H_matrix(1,i+1) / psi_in_out_coef(i,state_target) -! delta_e_alpha_beta(i,ispin) = interact_psi0(i) / psi_in_out_coef(i,state_target) - amplitudes_alpha_beta(i,ispin) = psi_in_out_coef(i,state_target) / psi_coef(i,state_target) - else - amplitudes_alpha_beta(i,ispin) = 0.d0 - delta_e_alpha_beta(i,ispin) = delta_e_inact_virt(state_target) - endif -!! one_anhil_one_creat_inact_virt_bis(iorb,vorb,i,ispin,state_target) = amplitudes_alpha_beta(i,ispin) - norm += psi_in_out_coef(i,state_target) * psi_in_out_coef(i,state_target) - enddo - print*, 'Coef ' - write(*,'(100(X,F16.10))')psi_coef(1:N_det,state_target) - write(*,'(100(X,F16.10))')psi_in_out_coef(:,state_target) - double precision :: coef_tmp(N_det) - do i = 1, N_det - coef_tmp(i) = psi_coef(i,1) * interact_psi0(i) / delta_e_alpha_beta(i,ispin) - enddo - write(*,'(100(X,F16.10))')coef_tmp(:) - print*, 'naked interactions' - write(*,'(100(X,F16.10))')interact_psi0(:) - print*, '' - - print*, 'norm ',norm - norm = 1.d0/(norm) - accu(state_target) = 0.d0 - do i = 1, N_det - accu(state_target) += psi_in_out_coef(i,state_target) * psi_in_out_coef(i,state_target) * H_matrix(i+1,i+1) - do j = i+1, N_det - accu(state_target) += 2.d0 * psi_in_out_coef(i,state_target) * psi_in_out_coef(j,state_target) * H_matrix(i+1,j+1) - enddo - enddo - accu(state_target) = accu(state_target) * norm - print*, delta_e_inact_virt(state_target) - print*, eigenvalues(1),accu(state_target),eigenvectors(1,1) - print*, energy_cas_dyall(state_target) - accu(state_target), one_anhil_one_creat_inact_virt(iorb,vorb,state_target) + delta_e_inact_virt(state_target) - - enddo - enddo ! ispin - do state_target = 1, N_states - do i = 1, N_det - one_anhil_one_creat_inact_virt_bis(iorb,vorb,i,state_target) = 0.5d0 * & - ( delta_e_alpha_beta(i,1) + delta_e_alpha_beta(i,1)) - enddo - enddo - print*, '***' - write(*,'(100(X,F16.10))') - write(*,'(100(X,F16.10))')delta_e_alpha_beta(:,2) - ! write(*,'(100(X,F16.10))')one_anhil_one_creat_inact_virt_bis(iorb,vorb,:,1,:) - ! write(*,'(100(X,F16.10))')one_anhil_one_creat_inact_virt_bis(iorb,vorb,:,2,:) - print*, '---------------------------------------------------------------------------' - enddo - enddo - deallocate(psi_in_out,psi_in_out_coef,H_matrix,eigenvectors,eigenvalues) - print*, 'corr_e_from_1h1p,',corr_e_from_1h1p(:) - END_PROVIDER subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from_1h1p_singles) diff --git a/plugins/MRPT_Utils/excitations_cas.irp.f b/plugins/MRPT_Utils/excitations_cas.irp.f index 10cfe7c0..6028d4fa 100644 --- a/plugins/MRPT_Utils/excitations_cas.irp.f +++ b/plugins/MRPT_Utils/excitations_cas.irp.f @@ -212,52 +212,97 @@ double precision function diag_H_mat_elem_no_elec_check(det_in,Nint) core_act += 2.d0 * mo_bielec_integral_jj(jorb,iorb) - mo_bielec_integral_jj_exchange(jorb,iorb) enddo enddo -! print*,'core_act = ',core_act -! print*,'alpha_alpha = ',alpha_alpha -! print*,'alpha_beta = ',alpha_beta -! print*,'beta_beta = ',beta_beta -! print*,'mono_elec = ',mono_elec - -! do i = 1, n_core_inact_orb -! iorb = list_core_inact(i) -! diag_H_mat_elem_no_elec_check += 2.d0 * fock_core_inactive_total_spin_trace(iorb,1) -! enddo - - -!!!!!!!!!!!! -return -!!!!!!!!!!!! - - - ! alpha - alpha - do i = 1, n_core_inact_orb - iorb = list_core_inact(i) - diag_H_mat_elem_no_elec_check += 1.d0 * mo_mono_elec_integral(iorb,iorb) - do j = i+1, n_core_inact_orb - jorb = list_core_inact(j) - diag_H_mat_elem_no_elec_check += 1.d0 * mo_bielec_integral_jj(jorb,iorb) - 1.d0 * mo_bielec_integral_jj_exchange(jorb,iorb) - enddo - enddo - - do i = 1, n_core_inact_orb - iorb = list_core_inact(i) - diag_H_mat_elem_no_elec_check += 1.d0 * mo_mono_elec_integral(iorb,iorb) - do j = i+1, n_core_inact_orb - jorb = list_core_inact(j) - diag_H_mat_elem_no_elec_check += 1.d0 * mo_bielec_integral_jj(jorb,iorb) - 1.d0 * mo_bielec_integral_jj_exchange(jorb,iorb) - enddo - enddo - - do i = 1, n_core_inact_orb - iorb = list_core_inact(i) - do j = 1, n_core_inact_orb - jorb = list_core_inact(j) - diag_H_mat_elem_no_elec_check += 1.d0 * mo_bielec_integral_jj(jorb,iorb) - enddo - enddo end + + + +double precision function diag_H_mat_elem_no_elec_check_no_spin(det_in,Nint) + implicit none + BEGIN_DOC + ! Computes + END_DOC + integer,intent(in) :: Nint + integer(bit_kind),intent(in) :: det_in(Nint,2) + + integer :: i, j, iorb, jorb + integer :: occ(Nint*bit_kind_size,2) + integer :: elec_num_tab_local(2) + + double precision :: core_act + double precision :: alpha_alpha + double precision :: alpha_beta + double precision :: beta_beta + double precision :: mono_elec + core_act = 0.d0 + alpha_alpha = 0.d0 + alpha_beta = 0.d0 + beta_beta = 0.d0 + mono_elec = 0.d0 + + diag_H_mat_elem_no_elec_check_no_spin = 0.d0 + call bitstring_to_list(det_in(1,1), occ(1,1), elec_num_tab_local(1), N_int) + call bitstring_to_list(det_in(1,2), occ(1,2), elec_num_tab_local(2), N_int) + ! alpha - alpha + do i = 1, elec_num_tab_local(1) + iorb = occ(i,1) + diag_H_mat_elem_no_elec_check_no_spin += mo_mono_elec_integral(iorb,iorb) + mono_elec += mo_mono_elec_integral(iorb,iorb) + do j = i+1, elec_num_tab_local(1) + jorb = occ(j,1) + diag_H_mat_elem_no_elec_check_no_spin += mo_bielec_integral_jj(jorb,iorb) + alpha_alpha += mo_bielec_integral_jj(jorb,iorb) + enddo + enddo + + ! beta - beta + do i = 1, elec_num_tab_local(2) + iorb = occ(i,2) + diag_H_mat_elem_no_elec_check_no_spin += mo_mono_elec_integral(iorb,iorb) + mono_elec += mo_mono_elec_integral(iorb,iorb) + do j = i+1, elec_num_tab_local(2) + jorb = occ(j,2) + diag_H_mat_elem_no_elec_check_no_spin += mo_bielec_integral_jj(jorb,iorb) + beta_beta += mo_bielec_integral_jj(jorb,iorb) + enddo + enddo + + + ! alpha - beta + do i = 1, elec_num_tab_local(2) + iorb = occ(i,2) + do j = 1, elec_num_tab_local(1) + jorb = occ(j,1) + diag_H_mat_elem_no_elec_check_no_spin += mo_bielec_integral_jj(jorb,iorb) + alpha_beta += mo_bielec_integral_jj(jorb,iorb) + enddo + enddo + + + ! alpha - core-act + do i = 1, elec_num_tab_local(1) + iorb = occ(i,1) + do j = 1, n_core_inact_orb + jorb = list_core_inact(j) + diag_H_mat_elem_no_elec_check_no_spin += 2.d0 * mo_bielec_integral_jj(jorb,iorb) + core_act += 2.d0 * mo_bielec_integral_jj(jorb,iorb) + enddo + enddo + + ! beta - core-act + do i = 1, elec_num_tab_local(2) + iorb = occ(i,2) + do j = 1, n_core_inact_orb + jorb = list_core_inact(j) + diag_H_mat_elem_no_elec_check_no_spin += 2.d0 * mo_bielec_integral_jj(jorb,iorb) + core_act += 2.d0 * mo_bielec_integral_jj(jorb,iorb) + enddo + enddo + +end + + subroutine i_H_j_dyall(key_i,key_j,Nint,hij) use bitmasks implicit none @@ -389,6 +434,133 @@ subroutine i_H_j_dyall(key_i,key_j,Nint,hij) end +subroutine i_H_j_dyall_no_spin(key_i,key_j,Nint,hij) + use bitmasks + implicit none + BEGIN_DOC + ! Returns where i and j are determinants + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) + double precision, intent(out) :: hij + + integer :: exc(0:2,2,2) + integer :: degree + double precision :: get_mo_bielec_integral + integer :: m,n,p,q + integer :: i,j,k + integer :: occ(Nint*bit_kind_size,2) + double precision :: diag_H_mat_elem_no_elec_check, phase,phase_2 + integer :: n_occ_ab(2) + logical :: has_mipi(Nint*bit_kind_size) + double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size) + PROVIDE mo_bielec_integrals_in_map mo_integrals_map + + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + + hij = 0.d0 + !DIR$ FORCEINLINE + call get_excitation_degree(key_i,key_j,degree,Nint) + select case (degree) + case (2) + call get_double_excitation(key_i,key_j,exc,phase,Nint) + if (exc(0,1,1) == 1) then + ! Mono alpha, mono beta + if(exc(1,1,1) == exc(1,1,2) .and. exc(1,1,2) == exc(1,2,1) )then + hij = 0.d0 + else + hij = phase*get_mo_bielec_integral( & + exc(1,1,1), & + exc(1,1,2), & + exc(1,2,1), & + exc(1,2,2) ,mo_integrals_map) + endif + else if (exc(0,1,1) == 2) then + ! Double alpha + hij = phase*get_mo_bielec_integral( & + exc(1,1,1), & + exc(2,1,1), & + exc(1,2,1), & + exc(2,2,1) ,mo_integrals_map) + else if (exc(0,1,2) == 2) then + ! Double beta + hij = phase*get_mo_bielec_integral( & + exc(1,1,2), & + exc(2,1,2), & + exc(1,2,2), & + exc(2,2,2) ,mo_integrals_map) + endif + case (1) + call get_mono_excitation(key_i,key_j,exc,phase,Nint) + !DIR$ FORCEINLINE + call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) + has_mipi = .False. + if (exc(0,1,1) == 1) then + ! Mono alpha + m = exc(1,1,1) + p = exc(1,2,1) + do k = 1, n_occ_ab(1) + i = occ(k,1) + if (.not.has_mipi(i)) then + mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map) + miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map) + has_mipi(i) = .True. + endif + enddo + do k = 1, n_occ_ab(2) + i = occ(k,2) + if (.not.has_mipi(i)) then + mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map) + has_mipi(i) = .True. + endif + enddo + + do k = 1, n_occ_ab(1) + hij = hij + mipi(occ(k,1)) !- miip(occ(k,1)) + enddo + do k = 1, n_occ_ab(2) + hij = hij + mipi(occ(k,2)) + enddo + + else + ! Mono beta + m = exc(1,1,2) + p = exc(1,2,2) + do k = 1, n_occ_ab(2) + i = occ(k,2) + if (.not.has_mipi(i)) then + mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map) + miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map) + has_mipi(i) = .True. + endif + enddo + do k = 1, n_occ_ab(1) + i = occ(k,1) + if (.not.has_mipi(i)) then + mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map) + has_mipi(i) = .True. + endif + enddo + + do k = 1, n_occ_ab(1) + hij = hij + mipi(occ(k,1)) + enddo + do k = 1, n_occ_ab(2) + hij = hij + mipi(occ(k,2)) !- miip(occ(k,2)) + enddo + + endif + hij = phase*(hij + mo_mono_elec_integral(m,p) + fock_operator_active_from_core_inact(m,p) ) + + case (0) + double precision :: diag_H_mat_elem_no_elec_check_no_spin + hij = diag_H_mat_elem_no_elec_check_no_spin(key_i,Nint) + end select +end + + + subroutine u0_H_dyall_u0(energies,psi_in,psi_in_coef,ndet,dim_psi_in,dim_psi_coef,N_states_in,state_target) use bitmasks implicit none @@ -414,6 +586,7 @@ subroutine u0_H_dyall_u0(energies,psi_in,psi_in_coef,ndet,dim_psi_in,dim_psi_coe do j = 1, ndet if(psi_coef_tmp(j)==0.d0)cycle call i_H_j_dyall(psi_in(1,1,i),psi_in(1,1,j),N_int,hij) +! call i_H_j_dyall_no_spin(psi_in(1,1,i),psi_in(1,1,j),N_int,hij) accu += psi_coef_tmp(i) * psi_coef_tmp(j) * hij enddo enddo diff --git a/plugins/MRPT_Utils/new_way.irp.f b/plugins/MRPT_Utils/new_way.irp.f index fa5812e1..3624b7d3 100644 --- a/plugins/MRPT_Utils/new_way.irp.f +++ b/plugins/MRPT_Utils/new_way.irp.f @@ -393,126 +393,6 @@ subroutine give_1h2p_contrib(matrix_1h2p) end -subroutine give_1h1p_contrib(matrix_1h1p) - use bitmasks - implicit none - double precision , intent(inout) :: matrix_1h1p(N_det,N_det,*) - integer :: i,j,r,a,b - integer :: iorb, jorb, rorb, aorb, borb - integer :: ispin,jspin - integer :: idet,jdet - integer :: inint - integer :: elec_num_tab_local(2),acu_elec - integer(bit_kind) :: det_tmp(N_int,2) - integer :: exc(0:2,2,2) - integer :: accu_elec - double precision :: get_mo_bielec_integral - double precision :: active_int(n_act_orb,2) - double precision :: hij,phase - integer :: degree(N_det) - integer :: idx(0:N_det) - integer :: istate - double precision :: hja,delta_e_inact_virt(N_states) - integer :: kspin,degree_scalar -!matrix_1h1p = 0.d0 - - elec_num_tab_local = 0 - do inint = 1, N_int - elec_num_tab_local(1) += popcnt(psi_det(inint,1,1)) - elec_num_tab_local(2) += popcnt(psi_det(inint,2,1)) - enddo - do i = 1, n_inact_orb ! First inactive - iorb = list_inact(i) - do r = 1, n_virt_orb ! First virtual - rorb = list_virt(r) - do j = 1, N_states - delta_e_inact_virt(j) = fock_core_inactive_total_spin_trace(iorb,j) & - - fock_virt_total_spin_trace(rorb,j) - enddo - do idet = 1, N_det - call get_excitation_degree_vector_mono(psi_det,psi_det(1,1,idet),degree,N_int,N_det,idx) - !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Precomputation of matrix elements - !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Case of the mono excitations - do jdet = 1, idx(0) - do ispin = 1, 2 ! spin of the couple a-a^dagger (i,r) - do inint = 1, N_int - det_tmp(inint,1) = psi_det(inint,1,idet) - det_tmp(inint,2) = psi_det(inint,2,idet) - enddo - ! Do the excitation inactive -- > virtual - double precision :: himono,delta_e(N_states),coef_mono(N_states) - call clear_bit_to_integer(iorb,det_tmp(1,ispin),N_int) ! hole in "iorb" of spin Ispin - call set_bit_to_integer(rorb,det_tmp(1,ispin),N_int) ! particle in "rorb" of spin Ispin - call i_H_j(psi_det(1,1,idet),det_tmp,N_int,himono) - - do state_target = 1, N_states -! delta_e(state_target) = one_anhil_one_creat_inact_virt(i,r,state_target) + delta_e_inact_virt(state_target) - delta_e(state_target) = one_anhil_one_creat_inact_virt_bis(i,r,idet,state_target) - coef_mono(state_target) = himono / delta_e(state_target) - enddo - if(idx(jdet).ne.idet)then - call get_mono_excitation(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),exc,phase,N_int) - if (exc(0,1,1) == 1) then - ! Mono alpha - aorb = (exc(1,2,1)) !!! a^{\dagger}_a - borb = (exc(1,1,1)) !!! a_{b} - jspin = 1 - else - ! Mono beta - aorb = (exc(1,2,2)) !!! a^{\dagger}_a - borb = (exc(1,1,2)) !!! a_{b} - jspin = 2 - endif - - call get_excitation_degree(psi_det(1,1,idx(jdet)),det_tmp,degree_scalar,N_int) - if(degree_scalar .ne. 2)then - print*, 'pb !!!' - print*, degree_scalar - call debug_det(psi_det(1,1,idx(jdet)),N_int) - call debug_det(det_tmp,N_int) - stop - endif - call get_double_excitation(psi_det(1,1,idx(jdet)),det_tmp,exc,phase,N_int) - if(ispin == jspin )then - hij = -get_mo_bielec_integral(iorb,aorb,rorb,borb,mo_integrals_map) & - + get_mo_bielec_integral(iorb,aorb,borb,rorb,mo_integrals_map) - else - hij = get_mo_bielec_integral(iorb,borb,rorb,aorb,mo_integrals_map) - endif - hij = hij * phase - double precision :: hij_test - integer :: state_target - call i_H_j(psi_det(1,1,idx(jdet)),det_tmp,N_int,hij_test) - if(dabs(hij - hij_test).gt.1.d-10)then - print*, 'ahah pb !!' - print*, 'hij .ne. hij_test' - print*, hij,hij_test - call debug_det(psi_det(1,1,idx(jdet)),N_int) - call debug_det(det_tmp,N_int) - print*, ispin, jspin - print*,iorb,borb,rorb,aorb - print*, phase - call i_H_j_verbose(psi_det(1,1,idx(jdet)),det_tmp,N_int,hij_test) - stop - endif - do state_target = 1, N_states - matrix_1h1p(idx(jdet),idet,state_target) += hij* coef_mono(state_target) - enddo - else - do state_target = 1, N_states - matrix_1h1p(idet,idet,state_target) += himono * coef_mono(state_target) - enddo - endif - enddo - enddo - - - - enddo - enddo - enddo -end - subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p) use bitmasks implicit none diff --git a/plugins/MRPT_Utils/print_1h2p.irp.f b/plugins/MRPT_Utils/print_1h2p.irp.f index d10e1fb5..03851d8a 100644 --- a/plugins/MRPT_Utils/print_1h2p.irp.f +++ b/plugins/MRPT_Utils/print_1h2p.irp.f @@ -2,7 +2,17 @@ program print_1h2p implicit none read_wf = .True. touch read_wf - call routine + call routine_2 +end + +subroutine routine_2 + implicit none + integer :: i,j + do i =1, n_inact_orb + write(*,'(100(F16.10,X))')one_anhil_one_creat_inact_virt(i,:,1) + enddo + + end subroutine routine diff --git a/plugins/MRPT_Utils/psi_active_prov.irp.f b/plugins/MRPT_Utils/psi_active_prov.irp.f index 67501727..33cb5d5b 100644 --- a/plugins/MRPT_Utils/psi_active_prov.irp.f +++ b/plugins/MRPT_Utils/psi_active_prov.irp.f @@ -293,27 +293,38 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) if (n_holes_act == 0 .and. n_particles_act == 1) then ispin = particle_list_practical(1,1) i_particle_act = particle_list_practical(2,1) -! call get_excitation_degree(det_1,det_2,degree,N_int) -! if(degree == 1)then -! call get_excitation(det_1,det_2,exc,degree,phase,N_int) -! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) -! i_hole = list_inact_reverse(h1) -! i_part = list_act_reverse(p1) -! do i_state = 1, N_states -! delta_e_act(i_state) += one_anhil_inact(i_hole,i_part,i_state) -! enddo -! else if (degree == 2)then + call get_excitation_degree(det_1,det_2,degree,N_int) + if(degree == 1)then + call get_excitation(det_1,det_2,exc,degree,phase,N_int) + call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) + i_hole = list_inact_reverse(h1) + i_part = list_act_reverse(p1) + do i_state = 1, N_states + delta_e_act(i_state) += one_anhil_inact(i_hole,i_part,i_state) + enddo + else if (degree == 2)then do i_state = 1, N_states delta_e_act(i_state) += one_creat(i_particle_act,ispin,i_state) enddo -! endif + endif else if (n_holes_act == 1 .and. n_particles_act == 0) then ispin = hole_list_practical(1,1) i_hole_act = hole_list_practical(2,1) + call get_excitation_degree(det_1,det_2,degree,N_int) + if(degree == 1)then + call get_excitation(det_1,det_2,exc,degree,phase,N_int) + call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) + i_hole = list_act_reverse(h1) + i_part = list_virt_reverse(p1) + do i_state = 1, N_states + delta_e_act(i_state) += one_creat_virt(i_hole,i_part,i_state) + enddo + else if (degree == 2)then do i_state = 1, N_states delta_e_act(i_state) += one_anhil(i_hole_act , ispin,i_state) enddo + endif else if (n_holes_act == 1 .and. n_particles_act == 1) then ! first hole @@ -415,7 +426,7 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) i_hole = list_inact_reverse(h1) i_part = list_virt_reverse(p1) do i_state = 1, N_states -! delta_e_act(i_state) += one_anhil_one_creat_inact_virt(i_hole,i_part,i_state) + delta_e_act(i_state) += one_anhil_one_creat_inact_virt(i_hole,i_part,i_state) enddo endif else if (n_holes_act .ge. 2 .and. n_particles_act .ge.2) then diff --git a/plugins/MRPT_Utils/special_hij.irp.f b/plugins/MRPT_Utils/special_hij.irp.f new file mode 100644 index 00000000..597d8ee3 --- /dev/null +++ b/plugins/MRPT_Utils/special_hij.irp.f @@ -0,0 +1,183 @@ + + +subroutine i_H_j_no_k_operators_from_act(key_i,key_j,Nint,hij) + use bitmasks + implicit none + BEGIN_DOC + ! Returns where i and j are determinants + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) + double precision, intent(out) :: hij + + integer :: exc(0:2,2,2) + integer :: degree + double precision :: get_mo_bielec_integral, phase + integer :: m,n,p,q + integer :: i,j,k + integer :: occ(Nint*bit_kind_size,2) + double precision :: diag_H_mat_elem + integer :: n_occ_ab(2) + logical :: has_mipi(Nint*bit_kind_size) + double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size), miip_other(Nint*bit_kind_size) + PROVIDE mo_bielec_integrals_in_map mo_integrals_map + + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num) + ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num) + ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num) + ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num) + + hij = 0.d0 + !DIR$ FORCEINLINE + call get_excitation_degree(key_i,key_j,degree,Nint) + select case (degree) + case (2) + call get_double_excitation(key_i,key_j,exc,phase,Nint) + if (exc(0,1,1) == 1) then + ! Mono alpha, mono beta + hij = phase*get_mo_bielec_integral( & + exc(1,1,1), & + exc(1,1,2), & + exc(1,2,1), & + exc(1,2,2) ,mo_integrals_map) + else if (exc(0,1,1) == 2) then + ! Double alpha + hij = phase*(get_mo_bielec_integral( & + exc(1,1,1), & + exc(2,1,1), & + exc(1,2,1), & + exc(2,2,1) ,mo_integrals_map) - & + get_mo_bielec_integral( & + exc(1,1,1), & + exc(2,1,1), & + exc(2,2,1), & + exc(1,2,1) ,mo_integrals_map) ) + else if (exc(0,1,2) == 2) then + ! Double beta + hij = phase*(get_mo_bielec_integral( & + exc(1,1,2), & + exc(2,1,2), & + exc(1,2,2), & + exc(2,2,2) ,mo_integrals_map) - & + get_mo_bielec_integral( & + exc(1,1,2), & + exc(2,1,2), & + exc(2,2,2), & + exc(1,2,2) ,mo_integrals_map) ) + endif + case (1) + call get_mono_excitation(key_i,key_j,exc,phase,Nint) + !DIR$ FORCEINLINE + call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) + has_mipi = .False. + logical :: is_i_in_active + double precision :: accu_a, accu_b, accu_core + accu_a = 0.d0 + accu_b = 0.d0 + if (exc(0,1,1) == 1) then + ! Mono alpha + m = exc(1,1,1) + p = exc(1,2,1) + do k = 1, elec_alpha_num + i = occ(k,1) + if (.not.has_mipi(i)) then + mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map) + has_mipi(i) = .True. + endif + if(.not.is_i_in_active(i))then + miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map) + else +! print*, i,get_mo_bielec_integral(m,i,i,p,mo_integrals_map) + miip(i) = 1.0d0 * get_mo_bielec_integral(m,i,i,p,mo_integrals_map) + accu_a += miip(i) + endif + enddo + do k = 1, elec_beta_num + i = occ(k,2) + if (.not.has_mipi(i)) then + mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map) + has_mipi(i) = .True. + endif + if(.not.is_i_in_active(i))then + miip_other(i) = 0.d0 + else +! print*, i,get_mo_bielec_integral(m,i,i,p,mo_integrals_map) + miip_other(i) = 1.0d0 * get_mo_bielec_integral(m,i,i,p,mo_integrals_map) + accu_b += miip(i) + endif + enddo +! print*, accu_a,accu_b,accu_a + accu_b + accu_a = 0.d0 + accu_b = 0.d0 + accu_core = mo_mono_elec_integral(m,p) + + do k = 1, elec_alpha_num + hij = hij + mipi(occ(k,1)) - miip(occ(k,1)) + accu_Core += mipi(occ(k,1)) + if(is_i_in_active(occ(k,1)))then + accu_a += miip(occ(k,1)) + else + accu_Core -= miip(occ(k,1)) + endif + enddo +! print*, hij,accu_core + do k = 1, elec_beta_num + hij = hij + mipi(occ(k,2)) - miip_other(occ(k,2)) + accu_Core += mipi(occ(k,2)) + if(is_i_in_active(occ(k,2)))then + accu_b += miip_other(occ(k,2)) + else + accu_Core -= miip_other(occ(k,2)) + endif + enddo +! print*, hij,accu_core,accu_core - accu_a - accu_b +! print*, accu_a,accu_b,accu_a + accu_b +! pause + + else + ! Mono beta + m = exc(1,1,2) + p = exc(1,2,2) + do k = 1, elec_beta_num + i = occ(k,2) + if (.not.has_mipi(i)) then + mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map) + has_mipi(i) = .True. + endif + if(.not.is_i_in_active(i))then + miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map) + else + miip(i) = 1.0d0 * get_mo_bielec_integral(m,i,i,p,mo_integrals_map) + endif + enddo + do k = 1, elec_alpha_num + i = occ(k,1) + if (.not.has_mipi(i)) then + mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map) + has_mipi(i) = .True. + endif + if(.not.is_i_in_active(i))then + miip_other(i) = 0.d0 + else + miip_other(i) = 1.0d0 * get_mo_bielec_integral(m,i,i,p,mo_integrals_map) + endif + enddo + do k = 1, elec_alpha_num + hij = hij + mipi(occ(k,1)) - miip_other(occ(k,1)) + enddo + do k = 1, elec_beta_num + hij = hij + mipi(occ(k,2)) - miip(occ(k,2)) + enddo + + endif + hij = phase*(hij + mo_mono_elec_integral(m,p)) + + case (0) + hij = diag_H_mat_elem(key_i,Nint) + end select +end + + + diff --git a/src/Bitmask/bitmask_cas_routines.irp.f b/src/Bitmask/bitmask_cas_routines.irp.f index 87a02d10..5c170632 100644 --- a/src/Bitmask/bitmask_cas_routines.irp.f +++ b/src/Bitmask/bitmask_cas_routines.irp.f @@ -560,3 +560,24 @@ logical function is_i_in_virtual(i) endif end + +logical function is_i_in_active(i) + implicit none + integer,intent(in) :: i + integer(bit_kind) :: key(N_int) + integer :: k,j + integer :: accu + is_i_in_active = .False. + key= 0_bit_kind + k = ishft(i-1,-bit_kind_shift)+1 + j = i-ishft(k-1,bit_kind_shift)-1 + key(k) = ibset(key(k),j) + accu = 0 + do k = 1, N_int + accu += popcnt(iand(key(k),cas_bitmask(k,1,1))) + enddo + if(accu .ne. 0)then + is_i_in_active= .True. + endif + +end From ed1c7eb6f46c55c5fc5f93e67666811a02397ae5 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 25 Nov 2016 19:23:09 +0100 Subject: [PATCH 08/64] minor modifs in printing --- plugins/MRPT_Utils/EZFIO.cfg | 7 + plugins/MRPT_Utils/MRPT_Utils.main.irp.f | 14 +- plugins/MRPT_Utils/energies_cas.irp.f | 21 +- plugins/MRPT_Utils/mrpt_dress.irp.f | 6 +- plugins/MRPT_Utils/mrpt_utils.irp.f | 235 ++++++++++++++--------- plugins/MRPT_Utils/print_1h2p.irp.f | 6 +- plugins/MRPT_Utils/special_hij.irp.f | 183 ------------------ plugins/loc_cele/loc_exchange_int.irp.f | 29 +-- src/Determinants/slater_rules.irp.f | 20 +- 9 files changed, 209 insertions(+), 312 deletions(-) delete mode 100644 plugins/MRPT_Utils/special_hij.irp.f diff --git a/plugins/MRPT_Utils/EZFIO.cfg b/plugins/MRPT_Utils/EZFIO.cfg index 2fcc26ad..948aa735 100644 --- a/plugins/MRPT_Utils/EZFIO.cfg +++ b/plugins/MRPT_Utils/EZFIO.cfg @@ -5,3 +5,10 @@ interface: ezfio,provider,ocaml default: True +[pure_state_specific_mrpt2] +type: logical +doc: If true, diagonalize the dressed matrix for each state and do a state following of the initial states +interface: ezfio,provider,ocaml +default: True + + diff --git a/plugins/MRPT_Utils/MRPT_Utils.main.irp.f b/plugins/MRPT_Utils/MRPT_Utils.main.irp.f index 13c8228a..72750f8c 100644 --- a/plugins/MRPT_Utils/MRPT_Utils.main.irp.f +++ b/plugins/MRPT_Utils/MRPT_Utils.main.irp.f @@ -10,16 +10,20 @@ end subroutine routine_3 implicit none + integer :: i !provide fock_virt_total_spin_trace provide delta_ij print *, 'N_det = ', N_det print *, 'N_states = ', N_states - print *, 'PT2 = ', second_order_pt_new(1) - print *, 'E = ', CI_energy(1) - print *, 'E+PT2 = ', CI_energy(1)+second_order_pt_new(1) - print *,'****** DIAGONALIZATION OF DRESSED MATRIX ******' - print *, 'E dressed= ', CI_dressed_pt2_new_energy(1) + do i = 1, N_States + print*,'State',i + write(*,'(A12,X,I3,A3,XX,F16.10)') ' PT2 ', i,' = ', second_order_pt_new(i) + write(*,'(A12,X,I3,A3,XX,F16.09)') ' E ', i,' = ', CI_energy(i) + write(*,'(A12,X,I3,A3,XX,F16.09)') ' E+PT2 ', i,' = ', CI_energy(i)+second_order_pt_new(i) + write(*,'(A12,X,I3,A3,XX,F16.09)') ' E dressed ', i,' = ', CI_dressed_pt2_new_energy(i) + write(*,'(A12,X,I3,A3,XX,F16.09)') ' S^2 ', i,' = ', CI_dressed_pt2_new_eigenvectors_s2(i) + enddo end diff --git a/plugins/MRPT_Utils/energies_cas.irp.f b/plugins/MRPT_Utils/energies_cas.irp.f index f09c30cb..8f29717c 100644 --- a/plugins/MRPT_Utils/energies_cas.irp.f +++ b/plugins/MRPT_Utils/energies_cas.irp.f @@ -241,13 +241,13 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2 norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) - if(orb_i == orb_j .and. ispin .ne. jspin)then + !if(orb_i == orb_j .and. ispin .ne. jspin)then call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) one_anhil_one_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) - else - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) - one_anhil_one_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) - endif + !else + ! call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) + ! one_anhil_one_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) + !endif enddo enddo enddo @@ -527,7 +527,7 @@ END_PROVIDER double precision :: thresh_norm - thresh_norm = 1.d-10 + thresh_norm = 1.d-20 @@ -552,14 +552,7 @@ END_PROVIDER call debug_det(psi_in_out,N_int) print*, 'pb, i_ok ne 0 !!!' endif -! call i_H_j_no_k_operators_from_act(psi_in_out(1,1,i),psi_det(1,1,i),N_int,hij_test) call i_H_j(psi_in_out(1,1,i),psi_det(1,1,i),N_int,hij) -! if(i==1.and.dabs(hij)>1.d-8)then -! if(dabs(hij)>1.d-8)then -! print*, ispin,vorb,iorb -! print*, i,hij,hij_test -! pause -! endif do j = 1, n_states double precision :: coef,contrib coef = psi_coef(i,j) !* psi_coef(i,j) @@ -635,7 +628,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta double precision :: thresh_norm - thresh_norm = 1.d-10 + thresh_norm = 1.d-20 do aorb = 1,n_act_orb orb_a = list_act(aorb) diff --git a/plugins/MRPT_Utils/mrpt_dress.irp.f b/plugins/MRPT_Utils/mrpt_dress.irp.f index 275af0e4..60bb2b69 100644 --- a/plugins/MRPT_Utils/mrpt_dress.irp.f +++ b/plugins/MRPT_Utils/mrpt_dress.irp.f @@ -84,7 +84,11 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip do i_state = 1, N_states coef_array(i_state) = psi_coef(index_i,i_state) enddo - call get_delta_e_dyall(psi_det(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e) + if(dabs(hialpha).le.1.d-10)then + delta_e = 1.d+20 + else + call get_delta_e_dyall(psi_det(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e) + endif hij_array(index_i) = hialpha call get_excitation(psi_det(1,1,index_i),tq(1,1,i_alpha),exc,degree,phase,N_int) ! phase_array(index_i) = phase diff --git a/plugins/MRPT_Utils/mrpt_utils.irp.f b/plugins/MRPT_Utils/mrpt_utils.irp.f index 4e8bc7d0..8ac8e3e0 100644 --- a/plugins/MRPT_Utils/mrpt_utils.irp.f +++ b/plugins/MRPT_Utils/mrpt_utils.irp.f @@ -121,8 +121,8 @@ ! 1h2p delta_ij_tmp = 0.d0 -!call give_1h2p_contrib(delta_ij_tmp) - call H_apply_mrpt_1h2p(delta_ij_tmp,N_det) + call give_1h2p_contrib(delta_ij_tmp) +!!!!call H_apply_mrpt_1h2p(delta_ij_tmp,N_det) accu = 0.d0 do i_state = 1, N_states do i = 1, N_det @@ -137,8 +137,8 @@ ! 2h1p delta_ij_tmp = 0.d0 -!call give_2h1p_contrib(delta_ij_tmp) - call H_apply_mrpt_2h1p(delta_ij_tmp,N_det) + call give_2h1p_contrib(delta_ij_tmp) +!!!! call H_apply_mrpt_2h1p(delta_ij_tmp,N_det) accu = 0.d0 do i_state = 1, N_states do i = 1, N_det @@ -152,19 +152,19 @@ print*, '2h1p = ',accu ! 2h2p -!delta_ij_tmp = 0.d0 -!call H_apply_mrpt_2h2p(delta_ij_tmp,N_det) -!accu = 0.d0 -!do i_state = 1, N_states -!do i = 1, N_det -! do j = 1, N_det -! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) -! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) -! enddo -!enddo -!second_order_pt_new_2h2p(i_state) = accu(i_state) -!enddo -!print*, '2h2p = ',accu + delta_ij_tmp = 0.d0 +!!!!!call H_apply_mrpt_2h2p(delta_ij_tmp,N_det) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det + do j = 1, N_det + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo + enddo + second_order_pt_new_2h2p(i_state) = accu(i_state) + enddo + print*, '2h2p = ',accu double precision :: contrib_2h2p(N_states) call give_2h2p(contrib_2h2p) @@ -236,13 +236,15 @@ END_PROVIDER logical, allocatable :: good_state_array(:) double precision, allocatable :: s2_values_tmp(:) integer :: i_other_state - double precision, allocatable :: eigenvectors(:,:), eigenvalues(:) + double precision, allocatable :: eigenvectors(:,:), eigenvalues(:), hmatrix_tmp(:,:) integer :: i_state double precision :: s2,e_0 integer :: i,j,k double precision, allocatable :: s2_eigvalues(:) double precision, allocatable :: e_array(:) integer, allocatable :: iorder(:) + double precision :: overlap(N_det) + double precision, allocatable :: psi_tmp(:) ! Guess values for the "N_states_diag" states of the CI_dressed_pt2_new_eigenvectors do j=1,min(N_states,N_det) @@ -265,82 +267,131 @@ END_PROVIDER else if (diag_algorithm == "Lapack") then allocate (eigenvectors(N_det,N_det)) allocate (eigenvalues(N_det)) - call lapack_diag(eigenvalues,eigenvectors, & - Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det,N_det) - CI_electronic_dressed_pt2_new_energy(:) = 0.d0 - if (s2_eig) then - i_state = 0 - allocate (s2_eigvalues(N_det)) - allocate(index_good_state_array(N_det),good_state_array(N_det)) - good_state_array = .False. - call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,& - N_det,size(eigenvectors,1)) - do j=1,N_det - ! Select at least n_states states with S^2 values closed to "expected_s2" - if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then - i_state += 1 - index_good_state_array(i_state) = j - good_state_array(j) = .True. - endif - if (i_state==N_states) then - exit - endif + if(pure_state_specific_mrpt2)then + allocate (hmatrix_tmp(N_det,N_det)) + allocate (iorder(N_det)) + allocate (psi_tmp(N_det)) + print*,'' + print*,'***************************' + do i_state = 1, N_states !! Big loop over states + print*,'' + print*,'Diagonalizing with the dressing for state',i_state + do i = 1, N_det + do j = 1, N_det + hmatrix_tmp(j,i) = Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) + enddo enddo - if (i_state /= 0) then - ! Fill the first "i_state" states that have a correct S^2 value - do j = 1, i_state - do i=1,N_det - CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j)) - enddo - CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(index_good_state_array(j)) - CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j)) - enddo - i_other_state = 0 - do j = 1, N_det - if(good_state_array(j))cycle - i_other_state +=1 - if(i_state+i_other_state.gt.n_states_diag)then - exit - endif - do i=1,N_det - CI_dressed_pt2_new_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j) - enddo - CI_electronic_dressed_pt2_new_energy(i_state+i_other_state) = eigenvalues(j) - CI_dressed_pt2_new_eigenvectors_s2(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state) - enddo - - else - print*,'' - print*,'!!!!!!!! WARNING !!!!!!!!!' - print*,' Within the ',N_det,'determinants selected' - print*,' and the ',N_states_diag,'states requested' - print*,' We did not find any state with S^2 values close to ',expected_s2 - print*,' We will then set the first N_states eigenvectors of the H matrix' - print*,' as the CI_dressed_pt2_new_eigenvectors' - print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space' - print*,'' - do j=1,min(N_states_diag,N_det) - do i=1,N_det - CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j) - enddo - CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j) - CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(j) - enddo - endif - deallocate(index_good_state_array,good_state_array) - deallocate(s2_eigvalues) - else - call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2,eigenvectors,N_det,psi_det,N_int,& - min(N_det,N_states_diag),size(eigenvectors,1)) - ! Select the "N_states_diag" states of lowest energy - do j=1,min(N_det,N_states_diag) - do i=1,N_det - CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j) - enddo - CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j) + call lapack_diag(eigenvalues,eigenvectors, & + Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det,N_det) + write(*,'(A86)')'Looking for the most overlapping state within all eigenvectors of the dressed matrix' + print*,'' + print*,'Calculating the overlap for ...' + do i = 1, N_det + overlap(i) = 0.d0 + iorder(i) = i + print*,'eigenvector',i + do j = 1, N_det + overlap(i)+= psi_coef(j,i_state) * eigenvectors(j,i) + enddo + overlap(i) = -dabs(overlap(i)) + print*,'energy = ',eigenvalues(i) + nuclear_repulsion + print*,'overlap = ',dabs(overlap(i)) enddo + print*,'' + print*,'Sorting the eigenvectors per overlap' + call dsort(overlap,iorder,n_states) + print*,'' + print*,'The most overlapping state is the ',iorder(1) + print*,'with the overlap of ',dabs(overlap(1)) + print*,'and an energy of ',eigenvalues(iorder(1)) + nuclear_repulsion + print*,'Calculating the S^2 value ...' + do i=1,N_det + CI_dressed_pt2_new_eigenvectors(i,i_state) = eigenvectors(i,iorder(1)) + psi_tmp(i) = eigenvectors(i,iorder(1)) + enddo + CI_electronic_dressed_pt2_new_energy(i_state) = eigenvalues(iorder(1)) + call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2(i_state),psi_tmp,N_det,psi_det,N_int,1,N_det) + print*,'S^2 = ', CI_dressed_pt2_new_eigenvectors_s2(i_state) + enddo + else + call lapack_diag(eigenvalues,eigenvectors, & + Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det,N_det) + CI_electronic_dressed_pt2_new_energy(:) = 0.d0 + if (s2_eig) then + i_state = 0 + allocate (s2_eigvalues(N_det)) + allocate(index_good_state_array(N_det),good_state_array(N_det)) + good_state_array = .False. + call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,& + N_det,size(eigenvectors,1)) + do j=1,N_det + ! Select at least n_states states with S^2 values closed to "expected_s2" + print*, eigenvalues(j)+nuclear_repulsion, s2_eigvalues(j) + if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then + i_state += 1 + index_good_state_array(i_state) = j + good_state_array(j) = .True. + endif + if (i_state==N_states) then + exit + endif + enddo + if (i_state /= 0) then + ! Fill the first "i_state" states that have a correct S^2 value + do j = 1, i_state + do i=1,N_det + CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j)) + enddo + CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(index_good_state_array(j)) + CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j)) + enddo + i_other_state = 0 + do j = 1, N_det + if(good_state_array(j))cycle + i_other_state +=1 + if(i_state+i_other_state.gt.n_states)then + exit + endif + do i=1,N_det + CI_dressed_pt2_new_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j) + enddo + CI_electronic_dressed_pt2_new_energy(i_state+i_other_state) = eigenvalues(j) + CI_dressed_pt2_new_eigenvectors_s2(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state) + enddo + + else + print*,'' + print*,'!!!!!!!! WARNING !!!!!!!!!' + print*,' Within the ',N_det,'determinants selected' + print*,' and the ',N_states_diag,'states requested' + print*,' We did not find any state with S^2 values close to ',expected_s2 + print*,' We will then set the first N_states eigenvectors of the H matrix' + print*,' as the CI_dressed_pt2_new_eigenvectors' + print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space' + print*,'' + do j=1,min(N_states_diag,N_det) + do i=1,N_det + CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j) + enddo + CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j) + CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(j) + enddo + endif + deallocate(index_good_state_array,good_state_array) + deallocate(s2_eigvalues) + else + call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2,eigenvectors,N_det,psi_det,N_int,& + min(N_det,N_states_diag),size(eigenvectors,1)) + ! Select the "N_states_diag" states of lowest energy + do j=1,min(N_det,N_states) + do i=1,N_det + CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j) + enddo + CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j) + enddo + endif + deallocate(eigenvectors,eigenvalues) endif - deallocate(eigenvectors,eigenvalues) endif @@ -361,7 +412,7 @@ BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_energy, (N_states_diag) ] CI_dressed_pt2_new_energy(j) = CI_electronic_dressed_pt2_new_energy(j) + nuclear_repulsion write(st,'(I4)') j call write_double(output_determinants,CI_dressed_pt2_new_energy(j),'Energy of state '//trim(st)) - call write_double(output_determinants,CI_eigenvectors_s2(j),'S^2 of state '//trim(st)) + call write_double(output_determinants, CI_dressed_pt2_new_eigenvectors_s2(j) ,'S^2 of state '//trim(st)) enddo END_PROVIDER diff --git a/plugins/MRPT_Utils/print_1h2p.irp.f b/plugins/MRPT_Utils/print_1h2p.irp.f index 03851d8a..747e2817 100644 --- a/plugins/MRPT_Utils/print_1h2p.irp.f +++ b/plugins/MRPT_Utils/print_1h2p.irp.f @@ -8,8 +8,10 @@ end subroutine routine_2 implicit none integer :: i,j - do i =1, n_inact_orb - write(*,'(100(F16.10,X))')one_anhil_one_creat_inact_virt(i,:,1) + do i =1, n_act_orb +!do i =1, 2 + write(*,'(I3,x,100(F16.10,X))')i,one_anhil_one_creat(i,:,:,:,1) +! write(*,'(I3,x,100(F16.10,X))')i,one_anhil_one_creat(1,4,1,2,1) enddo diff --git a/plugins/MRPT_Utils/special_hij.irp.f b/plugins/MRPT_Utils/special_hij.irp.f deleted file mode 100644 index 597d8ee3..00000000 --- a/plugins/MRPT_Utils/special_hij.irp.f +++ /dev/null @@ -1,183 +0,0 @@ - - -subroutine i_H_j_no_k_operators_from_act(key_i,key_j,Nint,hij) - use bitmasks - implicit none - BEGIN_DOC - ! Returns where i and j are determinants - END_DOC - integer, intent(in) :: Nint - integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) - double precision, intent(out) :: hij - - integer :: exc(0:2,2,2) - integer :: degree - double precision :: get_mo_bielec_integral, phase - integer :: m,n,p,q - integer :: i,j,k - integer :: occ(Nint*bit_kind_size,2) - double precision :: diag_H_mat_elem - integer :: n_occ_ab(2) - logical :: has_mipi(Nint*bit_kind_size) - double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size), miip_other(Nint*bit_kind_size) - PROVIDE mo_bielec_integrals_in_map mo_integrals_map - - ASSERT (Nint > 0) - ASSERT (Nint == N_int) - ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num) - ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num) - ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num) - ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num) - - hij = 0.d0 - !DIR$ FORCEINLINE - call get_excitation_degree(key_i,key_j,degree,Nint) - select case (degree) - case (2) - call get_double_excitation(key_i,key_j,exc,phase,Nint) - if (exc(0,1,1) == 1) then - ! Mono alpha, mono beta - hij = phase*get_mo_bielec_integral( & - exc(1,1,1), & - exc(1,1,2), & - exc(1,2,1), & - exc(1,2,2) ,mo_integrals_map) - else if (exc(0,1,1) == 2) then - ! Double alpha - hij = phase*(get_mo_bielec_integral( & - exc(1,1,1), & - exc(2,1,1), & - exc(1,2,1), & - exc(2,2,1) ,mo_integrals_map) - & - get_mo_bielec_integral( & - exc(1,1,1), & - exc(2,1,1), & - exc(2,2,1), & - exc(1,2,1) ,mo_integrals_map) ) - else if (exc(0,1,2) == 2) then - ! Double beta - hij = phase*(get_mo_bielec_integral( & - exc(1,1,2), & - exc(2,1,2), & - exc(1,2,2), & - exc(2,2,2) ,mo_integrals_map) - & - get_mo_bielec_integral( & - exc(1,1,2), & - exc(2,1,2), & - exc(2,2,2), & - exc(1,2,2) ,mo_integrals_map) ) - endif - case (1) - call get_mono_excitation(key_i,key_j,exc,phase,Nint) - !DIR$ FORCEINLINE - call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) - has_mipi = .False. - logical :: is_i_in_active - double precision :: accu_a, accu_b, accu_core - accu_a = 0.d0 - accu_b = 0.d0 - if (exc(0,1,1) == 1) then - ! Mono alpha - m = exc(1,1,1) - p = exc(1,2,1) - do k = 1, elec_alpha_num - i = occ(k,1) - if (.not.has_mipi(i)) then - mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map) - has_mipi(i) = .True. - endif - if(.not.is_i_in_active(i))then - miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map) - else -! print*, i,get_mo_bielec_integral(m,i,i,p,mo_integrals_map) - miip(i) = 1.0d0 * get_mo_bielec_integral(m,i,i,p,mo_integrals_map) - accu_a += miip(i) - endif - enddo - do k = 1, elec_beta_num - i = occ(k,2) - if (.not.has_mipi(i)) then - mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map) - has_mipi(i) = .True. - endif - if(.not.is_i_in_active(i))then - miip_other(i) = 0.d0 - else -! print*, i,get_mo_bielec_integral(m,i,i,p,mo_integrals_map) - miip_other(i) = 1.0d0 * get_mo_bielec_integral(m,i,i,p,mo_integrals_map) - accu_b += miip(i) - endif - enddo -! print*, accu_a,accu_b,accu_a + accu_b - accu_a = 0.d0 - accu_b = 0.d0 - accu_core = mo_mono_elec_integral(m,p) - - do k = 1, elec_alpha_num - hij = hij + mipi(occ(k,1)) - miip(occ(k,1)) - accu_Core += mipi(occ(k,1)) - if(is_i_in_active(occ(k,1)))then - accu_a += miip(occ(k,1)) - else - accu_Core -= miip(occ(k,1)) - endif - enddo -! print*, hij,accu_core - do k = 1, elec_beta_num - hij = hij + mipi(occ(k,2)) - miip_other(occ(k,2)) - accu_Core += mipi(occ(k,2)) - if(is_i_in_active(occ(k,2)))then - accu_b += miip_other(occ(k,2)) - else - accu_Core -= miip_other(occ(k,2)) - endif - enddo -! print*, hij,accu_core,accu_core - accu_a - accu_b -! print*, accu_a,accu_b,accu_a + accu_b -! pause - - else - ! Mono beta - m = exc(1,1,2) - p = exc(1,2,2) - do k = 1, elec_beta_num - i = occ(k,2) - if (.not.has_mipi(i)) then - mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map) - has_mipi(i) = .True. - endif - if(.not.is_i_in_active(i))then - miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map) - else - miip(i) = 1.0d0 * get_mo_bielec_integral(m,i,i,p,mo_integrals_map) - endif - enddo - do k = 1, elec_alpha_num - i = occ(k,1) - if (.not.has_mipi(i)) then - mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map) - has_mipi(i) = .True. - endif - if(.not.is_i_in_active(i))then - miip_other(i) = 0.d0 - else - miip_other(i) = 1.0d0 * get_mo_bielec_integral(m,i,i,p,mo_integrals_map) - endif - enddo - do k = 1, elec_alpha_num - hij = hij + mipi(occ(k,1)) - miip_other(occ(k,1)) - enddo - do k = 1, elec_beta_num - hij = hij + mipi(occ(k,2)) - miip(occ(k,2)) - enddo - - endif - hij = phase*(hij + mo_mono_elec_integral(m,p)) - - case (0) - hij = diag_H_mat_elem(key_i,Nint) - end select -end - - - diff --git a/plugins/loc_cele/loc_exchange_int.irp.f b/plugins/loc_cele/loc_exchange_int.irp.f index d7cc5c65..fa3cf8bf 100644 --- a/plugins/loc_cele/loc_exchange_int.irp.f +++ b/plugins/loc_cele/loc_exchange_int.irp.f @@ -13,21 +13,21 @@ program loc_int iorb = list_core_inact(i) exchange_int = 0.d0 iorder = 0 - print*,'' if(list_core_inact_check(iorb) == .False.)cycle do j = i+1, n_core_inact_orb jorb = list_core_inact(j) iorder(jorb) = jorb - exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb) + if(list_core_inact_check(jorb) == .False.)then + exchange_int(jorb) = 0.d0 + else + exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb) + endif enddo n_rot += 1 call dsort(exchange_int,iorder,mo_tot_num) indices(n_rot,1) = iorb indices(n_rot,2) = iorder(1) list_core_inact_check(iorder(1)) = .False. - print*,indices(n_rot,1),indices(n_rot,2) - print*,'' - print*,'' enddo print*,'****************************' print*,'-+++++++++++++++++++++++++' @@ -45,21 +45,21 @@ program loc_int iorb = list_act(i) exchange_int = 0.d0 iorder = 0 - print*,'' if(list_core_inact_check(iorb) == .False.)cycle do j = i+1, n_act_orb jorb = list_act(j) iorder(jorb) = jorb - exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb) + if(list_core_inact_check(jorb) == .False.)then + exchange_int(jorb) = 0.d0 + else + exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb) + endif enddo n_rot += 1 call dsort(exchange_int,iorder,mo_tot_num) indices(n_rot,1) = iorb indices(n_rot,2) = iorder(1) list_core_inact_check(iorder(1)) = .False. - print*,indices(n_rot,1),indices(n_rot,2) - print*,'' - print*,'' enddo print*,'****************************' print*,'-+++++++++++++++++++++++++' @@ -82,16 +82,17 @@ program loc_int do j = i+1, n_virt_orb jorb = list_virt(j) iorder(jorb) = jorb - exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb) + if(list_core_inact_check(jorb) == .False.)then + exchange_int(jorb) = 0.d0 + else + exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb) + endif enddo n_rot += 1 call dsort(exchange_int,iorder,mo_tot_num) indices(n_rot,1) = iorb indices(n_rot,2) = iorder(1) list_core_inact_check(iorder(1)) = .False. - print*,indices(n_rot,1),indices(n_rot,2) - print*,'' - print*,'' enddo print*,'****************************' print*,'-+++++++++++++++++++++++++' diff --git a/src/Determinants/slater_rules.irp.f b/src/Determinants/slater_rules.irp.f index ed299447..47d02758 100644 --- a/src/Determinants/slater_rules.irp.f +++ b/src/Determinants/slater_rules.irp.f @@ -2168,9 +2168,27 @@ subroutine H_u_0_stored(v_0,u_0,hmatrix,sze) double precision, intent(in) :: u_0(sze) v_0 = 0.d0 call matrix_vector_product(u_0,v_0,hmatrix,sze,sze) - end +subroutine H_s2_u_0_stored(v_0,u_0,hmatrix,s2matrix,sze) + use bitmasks + implicit none + BEGIN_DOC + ! Computes v_0 = H|u_0> + ! + ! n : number of determinants + ! + ! uses the big_matrix_stored array + END_DOC + integer, intent(in) :: sze + double precision, intent(in) :: hmatrix(sze,sze),s2matrix(sze,sze) + double precision, intent(out) :: v_0(sze) + double precision, intent(in) :: u_0(sze) + v_0 = 0.d0 + call matrix_vector_product(u_0,v_0,hmatrix,sze,sze) +end + + subroutine u_0_H_u_0_stored(e_0,u_0,hmatrix,sze) use bitmasks implicit none From 8c6bb03a234b02bff0b872a86706a681a914dc29 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 25 Nov 2016 23:07:45 +0100 Subject: [PATCH 09/64] Fixed the perturbation with psi_ref instead of psi_det --- .../Generators_CAS/Generators_full/.gitignore | 25 ++ .../Generators_full/NEEDED_CHILDREN_MODULES | 1 + .../Generators_CAS/Generators_full/README.rst | 61 +++++ .../Generators_full/generators.irp.f | 75 ++++++ .../Generators_full/tree_dependency.png | Bin 0 -> 82663 bytes plugins/Generators_CAS/generators.irp.f | 16 +- plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES | 2 +- plugins/MRCC_Utils/mrcc_utils.irp.f | 41 ++++ plugins/MRPT/NEEDED_CHILDREN_MODULES | 2 +- {src => plugins}/MRPT_Utils/EZFIO.cfg | 0 {src => plugins}/MRPT_Utils/H_apply.irp.f | 0 .../MRPT_Utils/NEEDED_CHILDREN_MODULES | 0 {src => plugins}/MRPT_Utils/README.rst | 0 .../MRPT_Utils/energies_cas.irp.f | 214 +++++++++--------- .../MRPT_Utils/excitations_cas.irp.f | 0 plugins/MRPT_Utils/ezfio_interface.irp.f | 42 ++++ .../MRPT_Utils/fock_like_operators.irp.f | 0 {src => plugins}/MRPT_Utils/give_2h2p.irp.f | 0 {src => plugins}/MRPT_Utils/mrpt_dress.irp.f | 42 ++-- {src => plugins}/MRPT_Utils/mrpt_utils.irp.f | 176 +++++++------- {src => plugins}/MRPT_Utils/new_way.irp.f | 20 +- .../new_way_second_order_coef.irp.f | 8 +- .../MRPT_Utils/psi_active_prov.irp.f | 0 .../MRPT_Utils/second_order_new.irp.f | 8 +- .../MRPT_Utils/second_order_new_2p.irp.f | 4 +- .../MRPT_Utils/utils_bitmask.irp.f | 0 plugins/mrcepa0/NEEDED_CHILDREN_MODULES | 2 +- scripts/generate_h_apply.py | 6 +- src/Determinants/H_apply_nozmq.template.f | 2 +- src/Determinants/H_apply_zmq.template.f | 2 +- 30 files changed, 499 insertions(+), 250 deletions(-) create mode 100644 plugins/Generators_CAS/Generators_full/.gitignore create mode 100644 plugins/Generators_CAS/Generators_full/NEEDED_CHILDREN_MODULES create mode 100644 plugins/Generators_CAS/Generators_full/README.rst create mode 100644 plugins/Generators_CAS/Generators_full/generators.irp.f create mode 100644 plugins/Generators_CAS/Generators_full/tree_dependency.png rename {src => plugins}/MRPT_Utils/EZFIO.cfg (100%) rename {src => plugins}/MRPT_Utils/H_apply.irp.f (100%) rename {src => plugins}/MRPT_Utils/NEEDED_CHILDREN_MODULES (100%) rename {src => plugins}/MRPT_Utils/README.rst (100%) rename {src => plugins}/MRPT_Utils/energies_cas.irp.f (80%) rename {src => plugins}/MRPT_Utils/excitations_cas.irp.f (100%) create mode 100644 plugins/MRPT_Utils/ezfio_interface.irp.f rename {src => plugins}/MRPT_Utils/fock_like_operators.irp.f (100%) rename {src => plugins}/MRPT_Utils/give_2h2p.irp.f (100%) rename {src => plugins}/MRPT_Utils/mrpt_dress.irp.f (78%) rename {src => plugins}/MRPT_Utils/mrpt_utils.irp.f (72%) rename {src => plugins}/MRPT_Utils/new_way.irp.f (98%) rename {src => plugins}/MRPT_Utils/new_way_second_order_coef.irp.f (99%) rename {src => plugins}/MRPT_Utils/psi_active_prov.irp.f (100%) rename {src => plugins}/MRPT_Utils/second_order_new.irp.f (99%) rename {src => plugins}/MRPT_Utils/second_order_new_2p.irp.f (99%) rename {src => plugins}/MRPT_Utils/utils_bitmask.irp.f (100%) diff --git a/plugins/Generators_CAS/Generators_full/.gitignore b/plugins/Generators_CAS/Generators_full/.gitignore new file mode 100644 index 00000000..8d85dede --- /dev/null +++ b/plugins/Generators_CAS/Generators_full/.gitignore @@ -0,0 +1,25 @@ +# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py +IRPF90_temp +IRPF90_man +irpf90_entities +tags +irpf90.make +Makefile +Makefile.depend +build.ninja +.ninja_log +.ninja_deps +ezfio_interface.irp.f +Ezfio_files +Determinants +Integrals_Monoelec +MO_Basis +Utils +Pseudo +Bitmask +AO_Basis +Electrons +MOGuess +Nuclei +Hartree_Fock +Integrals_Bielec \ No newline at end of file diff --git a/plugins/Generators_CAS/Generators_full/NEEDED_CHILDREN_MODULES b/plugins/Generators_CAS/Generators_full/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..54f54203 --- /dev/null +++ b/plugins/Generators_CAS/Generators_full/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Determinants Hartree_Fock diff --git a/plugins/Generators_CAS/Generators_full/README.rst b/plugins/Generators_CAS/Generators_full/README.rst new file mode 100644 index 00000000..c30193a2 --- /dev/null +++ b/plugins/Generators_CAS/Generators_full/README.rst @@ -0,0 +1,61 @@ +====================== +Generators_full Module +====================== + +All the determinants of the wave function are generators. In this way, the Full CI +space is explored. + +Needed Modules +============== + +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + +.. image:: tree_dependency.png + +* `Determinants `_ +* `Hartree_Fock `_ + +Needed Modules +============== +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +.. image:: tree_dependency.png + +* `Determinants `_ +* `Hartree_Fock `_ + +Documentation +============= +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +`degree_max_generators `_ + Max degree of excitation (respect to HF) of the generators + + +`n_det_generators `_ + For Single reference wave functions, the number of generators is 1 : the + Hartree-Fock determinant + + +`psi_coef_generators `_ + For Single reference wave functions, the generator is the + Hartree-Fock determinant + + +`psi_det_generators `_ + For Single reference wave functions, the generator is the + Hartree-Fock determinant + + +`select_max `_ + Memo to skip useless selectors + + +`size_select_max `_ + Size of the select_max array + diff --git a/plugins/Generators_CAS/Generators_full/generators.irp.f b/plugins/Generators_CAS/Generators_full/generators.irp.f new file mode 100644 index 00000000..eea5821b --- /dev/null +++ b/plugins/Generators_CAS/Generators_full/generators.irp.f @@ -0,0 +1,75 @@ +use bitmasks + +BEGIN_PROVIDER [ integer, N_det_generators ] + implicit none + BEGIN_DOC + ! For Single reference wave functions, the number of generators is 1 : the + ! Hartree-Fock determinant + END_DOC + integer :: i + double precision :: norm + call write_time(output_determinants) + norm = 0.d0 + N_det_generators = N_det + do i=1,N_det + norm = norm + psi_average_norm_contrib_sorted(i) + if (norm >= threshold_generators) then + N_det_generators = i + exit + endif + enddo + N_det_generators = max(N_det_generators,1) + call write_int(output_determinants,N_det_generators,'Number of generators') +END_PROVIDER + + BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ] +&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ] + implicit none + BEGIN_DOC + ! For Single reference wave functions, the generator is the + ! Hartree-Fock determinant + END_DOC + integer :: i, k + psi_coef_generators = 0.d0 + psi_det_generators = 0_bit_kind + do i=1,N_det_generators + do k=1,N_int + psi_det_generators(k,1,i) = psi_det_sorted(k,1,i) + psi_det_generators(k,2,i) = psi_det_sorted(k,2,i) + enddo + psi_coef_generators(i,:) = psi_coef_sorted(i,:) + enddo + +END_PROVIDER + +BEGIN_PROVIDER [integer, degree_max_generators] + implicit none + BEGIN_DOC +! Max degree of excitation (respect to HF) of the generators + END_DOC + integer :: i,degree + degree_max_generators = 0 + do i = 1, N_det_generators + call get_excitation_degree(HF_bitmask,psi_det_generators(1,1,i),degree,N_int) + if(degree .gt. degree_max_generators)then + degree_max_generators = degree + endif + enddo +END_PROVIDER + +BEGIN_PROVIDER [ integer, size_select_max] + implicit none + BEGIN_DOC + ! Size of the select_max array + END_DOC + size_select_max = 10000 +END_PROVIDER + +BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ] + implicit none + BEGIN_DOC + ! 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z$zguEmKh!*(YC8@NW}oX$&)i|BFyf8QvD>)tB*Ue*asAsnN(lJ>gi6QHq sc#wT$c;qqK2KHb#9;}4H|NgksR9Y=3??aU2C=s8D<2{^<9sOhe4`JvAZ~y=R literal 0 HcmV?d00001 diff --git a/plugins/Generators_CAS/generators.irp.f b/plugins/Generators_CAS/generators.irp.f index f47341de..10fbfaee 100644 --- a/plugins/Generators_CAS/generators.irp.f +++ b/plugins/Generators_CAS/generators.irp.f @@ -9,14 +9,14 @@ BEGIN_PROVIDER [ integer, N_det_generators ] logical :: good call write_time(output_determinants) N_det_generators = 0 - do i=1,N_det + do i=1,N_det_ref do l=1,n_cas_bitmask good = .True. do k=1,N_int good = good .and. ( & - iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == & + iand(not(cas_bitmask(k,1,l)), psi_ref(k,1,i)) == & iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) ) .and. ( & - iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == & + iand(not(cas_bitmask(k,2,l)), psi_ref(k,2,i)) == & iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2)) ) enddo if (good) then @@ -41,14 +41,14 @@ END_PROVIDER integer :: i, k, l, m logical :: good m=0 - do i=1,N_det + do i=1,N_det_ref do l=1,n_cas_bitmask good = .True. do k=1,N_int good = good .and. ( & - iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == & + iand(not(cas_bitmask(k,1,l)), psi_ref(k,1,i)) == & iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) .and. ( & - iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == & + iand(not(cas_bitmask(k,2,l)), psi_ref(k,2,i)) == & iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2) )) ) enddo if (good) then @@ -58,8 +58,8 @@ END_PROVIDER if (good) then m = m+1 do k=1,N_int - psi_det_generators(k,1,m) = psi_det(k,1,i) - psi_det_generators(k,2,m) = psi_det(k,2,i) + psi_det_generators(k,1,m) = psi_ref(k,1,i) + psi_det_generators(k,2,m) = psi_ref(k,2,i) enddo psi_coef_generators(m,:) = psi_coef(m,:) endif diff --git a/plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES b/plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES index 801d2f51..3dc21fd0 100644 --- a/plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES +++ b/plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Perturbation Selectors_full Generators_full Psiref_Utils Psiref_CAS +Perturbation Selectors_full Generators_full Psiref_Utils Psiref_CAS MRPT_Utils diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index 0540eed9..c1a277cf 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -629,6 +629,44 @@ END_PROVIDER call sort_det(psi_non_ref_sorted, psi_non_ref_sorted_idx, N_det_non_ref, N_int) END_PROVIDER + BEGIN_PROVIDER [ double precision, rho_mrpt, (N_det_non_ref, N_states) ] + implicit none + integer :: i, j, k + double precision :: coef_mrpt(N_States),coef_array(N_states),hij,delta_e(N_states) + double precision :: hij_array(N_det_Ref),delta_e_array(N_det_ref,N_states) + do i = 1, N_det_non_ref + do j = 1, N_det_ref + do k = 1, N_States + coef_array(j) = psi_ref_coef(j,k) + enddo + call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,i), N_int, Hij_array(j)) + call get_delta_e_dyall(psi_ref(1,1,j),psi_non_ref(1,1,i),coef_array,hij_array(j),delta_e) + print*,delta_e(:) + do k = 1, N_states + delta_e_Array(j,k) = delta_e(k) + enddo + enddo + do k = 1, N_states + do j = 1, N_det_Ref + coef_mrpt(k) += psi_ref_coef(j,k) * hij_array(j) / delta_e_array(j,k) + enddo + enddo + do k = 1, N_States + if(dabs(coef_mrpt(k)) .le.1.d-10)then + rho_mrpt(i,k) = 0.d0 + exit + endif + print*,k,psi_non_ref_coef(i,k) , coef_mrpt(k) + if(psi_non_ref_coef(i,k) / coef_mrpt(k) .lt.0d0)then + rho_mrpt(i,k) = 1.d0 + else + rho_mrpt(i,k) = psi_non_ref_coef(i,k) / coef_mrpt(k) + endif + enddo + enddo + + END_PROVIDER + BEGIN_PROVIDER [ double precision, dIj_unique, (hh_nex, N_states) ] &BEGIN_PROVIDER [ double precision, rho_mrcc, (N_det_non_ref, N_states) ] @@ -983,6 +1021,9 @@ double precision function get_dij_index(II, i, s, Nint) call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int) get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase get_dij_index = get_dij_index + else if(lambda_type == 3) then + call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi) + get_dij_index = HIi * rho_mrpt(i, s) end if end function diff --git a/plugins/MRPT/NEEDED_CHILDREN_MODULES b/plugins/MRPT/NEEDED_CHILDREN_MODULES index 7340c609..041b0136 100644 --- a/plugins/MRPT/NEEDED_CHILDREN_MODULES +++ b/plugins/MRPT/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -MRPT_Utils Selectors_full Generators_full +MRPT_Utils Selectors_full Psiref_CAS Generators_CAS diff --git a/src/MRPT_Utils/EZFIO.cfg b/plugins/MRPT_Utils/EZFIO.cfg similarity index 100% rename from src/MRPT_Utils/EZFIO.cfg rename to plugins/MRPT_Utils/EZFIO.cfg diff --git a/src/MRPT_Utils/H_apply.irp.f b/plugins/MRPT_Utils/H_apply.irp.f similarity index 100% rename from src/MRPT_Utils/H_apply.irp.f rename to plugins/MRPT_Utils/H_apply.irp.f diff --git a/src/MRPT_Utils/NEEDED_CHILDREN_MODULES b/plugins/MRPT_Utils/NEEDED_CHILDREN_MODULES similarity index 100% rename from src/MRPT_Utils/NEEDED_CHILDREN_MODULES rename to plugins/MRPT_Utils/NEEDED_CHILDREN_MODULES diff --git a/src/MRPT_Utils/README.rst b/plugins/MRPT_Utils/README.rst similarity index 100% rename from src/MRPT_Utils/README.rst rename to plugins/MRPT_Utils/README.rst diff --git a/src/MRPT_Utils/energies_cas.irp.f b/plugins/MRPT_Utils/energies_cas.irp.f similarity index 80% rename from src/MRPT_Utils/energies_cas.irp.f rename to plugins/MRPT_Utils/energies_cas.irp.f index 8f29717c..54e1a3f8 100644 --- a/src/MRPT_Utils/energies_cas.irp.f +++ b/plugins/MRPT_Utils/energies_cas.irp.f @@ -3,7 +3,7 @@ BEGIN_PROVIDER [ double precision, energy_cas_dyall, (N_states)] integer :: i double precision :: energies(N_states) do i = 1, N_states - call u0_H_dyall_u0(energies,psi_active,psi_coef,n_det,psi_det_size,psi_det_size,N_states,i) + call u0_H_dyall_u0(energies,psi_active,psi_ref_coef,n_det_ref,psi_det_size,psi_det_size,N_states,i) energy_cas_dyall(i) = energies(i) print*, 'energy_cas_dyall(i)', energy_cas_dyall(i) enddo @@ -15,7 +15,7 @@ BEGIN_PROVIDER [ double precision, energy_cas_dyall_no_exchange, (N_states)] integer :: i double precision :: energies(N_states) do i = 1, N_states - call u0_H_dyall_u0_no_exchange(energies,psi_active,psi_coef,n_det,psi_det_size,psi_det_size,N_states,i) + call u0_H_dyall_u0_no_exchange(energies,psi_active,psi_ref_coef,n_det_ref,psi_det_size,psi_det_size,N_states,i) energy_cas_dyall_no_exchange(i) = energies(i) print*, 'energy_cas_dyall(i)_no_exchange', energy_cas_dyall_no_exchange(i) enddo @@ -31,7 +31,7 @@ BEGIN_PROVIDER [ double precision, one_creat, (n_act_orb,2,N_states)] double precision :: norm_out(N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) use bitmasks integer :: iorb @@ -44,7 +44,7 @@ BEGIN_PROVIDER [ double precision, one_creat, (n_act_orb,2,N_states)] spin_exc = ispin do i = 1, n_det do j = 1, n_states - psi_in_out_coef(i,j) = psi_coef(i,j) + psi_in_out_coef(i,j) = psi_ref_coef(i,j) enddo do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) @@ -53,8 +53,8 @@ BEGIN_PROVIDER [ double precision, one_creat, (n_act_orb,2,N_states)] enddo do state_target = 1,N_states call apply_exc_to_psi(orb,hole_particle,spin_exc, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) one_creat(iorb,ispin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo @@ -72,7 +72,7 @@ BEGIN_PROVIDER [ double precision, one_anhil, (n_act_orb,2,N_states)] integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) integer :: iorb integer :: state_target @@ -84,7 +84,7 @@ BEGIN_PROVIDER [ double precision, one_anhil, (n_act_orb,2,N_states)] spin_exc = ispin do i = 1, n_det do j = 1, n_states - psi_in_out_coef(i,j) = psi_coef(i,j) + psi_in_out_coef(i,j) = psi_ref_coef(i,j) enddo do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) @@ -93,8 +93,8 @@ BEGIN_PROVIDER [ double precision, one_anhil, (n_act_orb,2,N_states)] enddo do state_target = 1, N_states call apply_exc_to_psi(orb,hole_particle,spin_exc, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) one_anhil(iorb,ispin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo @@ -113,7 +113,7 @@ BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2,N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) integer :: iorb,jorb integer :: state_target @@ -130,7 +130,7 @@ BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2,N_states) spin_exc_j = jspin do i = 1, n_det do j = 1, n_states - psi_in_out_coef(i,j) = psi_coef(i,j) + psi_in_out_coef(i,j) = psi_ref_coef(i,j) enddo do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) @@ -139,10 +139,10 @@ BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2,N_states) enddo do state_target = 1 , N_states call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) two_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo @@ -163,7 +163,7 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2,N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) integer :: iorb,jorb integer :: state_target @@ -181,7 +181,7 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2,N_states) spin_exc_j = jspin do i = 1, n_det do j = 1, n_states - psi_in_out_coef(i,j) = psi_coef(i,j) + psi_in_out_coef(i,j) = psi_ref_coef(i,j) enddo do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) @@ -189,10 +189,10 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2,N_states) enddo enddo call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) two_anhil(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo @@ -213,7 +213,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2 double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) integer :: iorb,jorb integer :: state_target double precision :: energies(n_states) @@ -229,7 +229,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2 spin_exc_j = jspin do i = 1, n_det do j = 1, n_states - psi_in_out_coef(i,j) = psi_coef(i,j) + psi_in_out_coef(i,j) = psi_ref_coef(i,j) enddo do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) @@ -238,14 +238,14 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2 enddo do state_target = 1, N_states call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) !if(orb_i == orb_j .and. ispin .ne. jspin)then - call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) + call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) one_anhil_one_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) !else - ! call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) + ! call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) ! one_anhil_one_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) !endif enddo @@ -268,7 +268,7 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) integer :: iorb,jorb integer :: korb @@ -291,7 +291,7 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a spin_exc_k = kspin do i = 1, n_det do j = 1, n_states - psi_in_out_coef(i,j) = psi_coef(i,j) + psi_in_out_coef(i,j) = psi_ref_coef(i,j) enddo do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) @@ -301,12 +301,12 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a do state_target = 1, N_states call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) two_anhil_one_creat(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo @@ -330,7 +330,7 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) integer :: iorb,jorb integer :: korb @@ -353,7 +353,7 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a spin_exc_k = kspin do i = 1, n_det do j = 1, n_states - psi_in_out_coef(i,j) = psi_coef(i,j) + psi_in_out_coef(i,j) = psi_ref_coef(i,j) enddo do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) @@ -362,12 +362,12 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a enddo do state_target = 1, N_states call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) two_creat_one_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo @@ -391,7 +391,7 @@ BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2 integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) integer :: iorb,jorb integer :: korb @@ -414,7 +414,7 @@ BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2 spin_exc_k = kspin do i = 1, n_det do j = 1, n_states - psi_in_out_coef(i,j) = psi_coef(i,j) + psi_in_out_coef(i,j) = psi_ref_coef(i,j) enddo do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) @@ -423,12 +423,12 @@ BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2 enddo do state_target = 1, N_states call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) three_creat(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo @@ -452,7 +452,7 @@ BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2 integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) integer :: iorb,jorb integer :: korb @@ -475,7 +475,7 @@ BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2 spin_exc_k = kspin do i = 1, n_det do j = 1, n_states - psi_in_out_coef(i,j) = psi_coef(i,j) + psi_in_out_coef(i,j) = psi_ref_coef(i,j) enddo do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) @@ -484,12 +484,12 @@ BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2 enddo do state_target = 1, N_states call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, & - norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) three_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo @@ -515,7 +515,7 @@ END_PROVIDER integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) integer :: iorb,jorb,i_ok integer :: state_target @@ -543,8 +543,8 @@ END_PROVIDER enddo do i = 1, n_det do j = 1, N_int - psi_in_out(j,1,i) = psi_det(j,1,i) - psi_in_out(j,2,i) = psi_det(j,2,i) + psi_in_out(j,1,i) = psi_ref(j,1,i) + psi_in_out(j,2,i) = psi_ref(j,2,i) enddo call do_mono_excitation(psi_in_out(1,1,i),orb_i,orb_v,ispin,i_ok) if(i_ok.ne.1)then @@ -552,10 +552,10 @@ END_PROVIDER call debug_det(psi_in_out,N_int) print*, 'pb, i_ok ne 0 !!!' endif - call i_H_j(psi_in_out(1,1,i),psi_det(1,1,i),N_int,hij) + call i_H_j(psi_in_out(1,1,i),psi_ref(1,1,i),N_int,hij) do j = 1, n_states double precision :: coef,contrib - coef = psi_coef(i,j) !* psi_coef(i,j) + coef = psi_ref_coef(i,j) !* psi_ref_coef(i,j) psi_in_out_coef(i,j) = coef * hij norm(j,ispin) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j) enddo @@ -571,7 +571,7 @@ END_PROVIDER norm(j,ispin) = 1.d0/dsqrt(norm(j,ispin)) endif enddo - do i = 1, N_det + do i = 1, N_det_ref do j = 1, N_states psi_in_out_coef(i,j) = psi_in_out_coef(i,j) * norm(j,ispin) norm_bis(j,ispin) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j) @@ -584,8 +584,8 @@ END_PROVIDER do state_target = 1, N_states energies_alpha_beta(state_target, ispin) = 0.d0 if(norm(state_target,ispin) .ne. 0.d0 .and. dabs(norm_no_inv(state_target,ispin)) .gt. thresh_norm)then -! call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) - call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) +! call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) + call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) energies_alpha_beta(state_target, ispin) += energies(state_target) endif enddo @@ -616,7 +616,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) integer :: jorb,i_ok,aorb,orb_a integer :: state_target @@ -643,8 +643,8 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta do ispin = 1,2 do i = 1, n_det do j = 1, N_int - psi_in_out(j,1,i) = psi_det(j,1,i) - psi_in_out(j,2,i) = psi_det(j,2,i) + psi_in_out(j,1,i) = psi_ref(j,1,i) + psi_in_out(j,2,i) = psi_ref(j,2,i) enddo call do_mono_excitation(psi_in_out(1,1,i),orb_i,orb_a,ispin,i_ok) if(i_ok.ne.1)then @@ -652,11 +652,11 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta psi_in_out_coef(i,j) = 0.d0 enddo else - call i_H_j(psi_in_out(1,1,i),psi_det(1,1,i),N_int,hij) + call i_H_j(psi_in_out(1,1,i),psi_ref(1,1,i),N_int,hij) do j = 1, n_states double precision :: coef,contrib - coef = psi_coef(i,j) !* psi_coef(i,j) - psi_in_out_coef(i,j) = sign(coef,psi_coef(i,j)) * hij + coef = psi_ref_coef(i,j) !* psi_ref_coef(i,j) + psi_in_out_coef(i,j) = sign(coef,psi_ref_coef(i,j)) * hij norm(j,ispin) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j) enddo endif @@ -671,7 +671,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta endif enddo double precision :: norm_bis(N_states,2) - do i = 1, N_det + do i = 1, N_det_ref do j = 1, N_states psi_in_out_coef(i,j) = psi_in_out_coef(i,j) * norm(j,ispin) norm_bis(j,ispin) += psi_in_out_coef(i,j)* psi_in_out_coef(i,j) @@ -684,7 +684,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta do state_target = 1, N_states energies_alpha_beta(state_target, ispin) = 0.d0 if(norm(state_target,ispin) .ne. 0.d0 .and. dabs(norm_no_inv(state_target,ispin)) .gt. thresh_norm)then - call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) + call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) energies_alpha_beta(state_target, ispin) += energies(state_target) endif enddo @@ -715,7 +715,7 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) integer :: iorb,jorb,i_ok,aorb,orb_a integer :: state_target @@ -742,8 +742,8 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State do ispin = 1,2 do i = 1, n_det do j = 1, N_int - psi_in_out(j,1,i) = psi_det(j,1,i) - psi_in_out(j,2,i) = psi_det(j,2,i) + psi_in_out(j,1,i) = psi_ref(j,1,i) + psi_in_out(j,2,i) = psi_ref(j,2,i) enddo call do_mono_excitation(psi_in_out(1,1,i),orb_a,orb_v,ispin,i_ok) if(i_ok.ne.1)then @@ -751,11 +751,11 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State psi_in_out_coef(i,j) = 0.d0 enddo else - call i_H_j(psi_in_out(1,1,i),psi_det(1,1,i),N_int,hij) + call i_H_j(psi_in_out(1,1,i),psi_ref(1,1,i),N_int,hij) do j = 1, n_states double precision :: coef,contrib - coef = psi_coef(i,j) !* psi_coef(i,j) - psi_in_out_coef(i,j) = sign(coef,psi_coef(i,j)) * hij + coef = psi_ref_coef(i,j) !* psi_ref_coef(i,j) + psi_in_out_coef(i,j) = sign(coef,psi_ref_coef(i,j)) * hij norm(j,ispin) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j) enddo endif @@ -770,7 +770,7 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State endif enddo double precision :: norm_bis(N_states,2) - do i = 1, N_det + do i = 1, N_det_ref do j = 1, N_states psi_in_out_coef(i,j) = psi_in_out_coef(i,j) * norm(j,ispin) norm_bis(j,ispin) += psi_in_out_coef(i,j)* psi_in_out_coef(i,j) @@ -783,8 +783,8 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State do state_target = 1, N_states energies_alpha_beta(state_target, ispin) = 0.d0 if(norm(state_target,ispin) .ne. 0.d0 .and. dabs(norm_no_inv(state_target,ispin)) .gt. thresh_norm)then -! call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) - call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states,state_target) +! call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) + call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) energies_alpha_beta(state_target, ispin) += energies(state_target) endif enddo @@ -812,38 +812,38 @@ END_PROVIDER subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from_1h1p_singles) implicit none - double precision , intent(inout) :: matrix_1h1p(N_det,N_det,N_states) + double precision , intent(inout) :: matrix_1h1p(N_det_ref,N_det_ref,N_states) double precision , intent(out) :: e_corr_from_1h1p_singles(N_states) integer :: i,vorb,j integer :: ispin,jspin integer :: orb_i, hole_particle_i integer :: orb_v - double precision :: norm_out(N_states),diag_elem(N_det),interact_psi0(N_det) + double precision :: norm_out(N_states),diag_elem(N_det_ref),interact_psi0(N_det_ref) double precision :: delta_e_inact_virt(N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) double precision, allocatable :: H_matrix(:,:),eigenvectors(:,:),eigenvalues(:),interact_cas(:,:) double precision, allocatable :: delta_e_det(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states),H_matrix(N_det+1,N_det+1)) - allocate (eigenvectors(size(H_matrix,1),N_det+1)) - allocate (eigenvalues(N_det+1),interact_cas(N_det,N_det)) - allocate (delta_e_det(N_det,N_det)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states),H_matrix(N_det_ref+1,N_det_ref+1)) + allocate (eigenvectors(size(H_matrix,1),N_det_ref+1)) + allocate (eigenvalues(N_det_ref+1),interact_cas(N_det_ref,N_det_ref)) + allocate (delta_e_det(N_det_ref,N_det_ref)) integer :: iorb,jorb,i_ok integer :: state_target double precision :: energies(n_states) double precision :: hij double precision :: energies_alpha_beta(N_states,2) - double precision :: lamda_pt2(N_det) + double precision :: lamda_pt2(N_det_ref) double precision :: accu(N_states),norm - double precision :: amplitudes_alpha_beta(N_det,2) - double precision :: delta_e_alpha_beta(N_det,2) + double precision :: amplitudes_alpha_beta(N_det_ref,2) + double precision :: delta_e_alpha_beta(N_det_ref,2) double precision :: coef_array(N_states) - double precision :: coef_perturb(N_det) - double precision :: coef_perturb_bis(N_det) + double precision :: coef_perturb(N_det_ref) + double precision :: coef_perturb_bis(N_det_ref) do vorb = 1,n_virt_orb orb_v = list_virt(vorb) @@ -856,8 +856,8 @@ subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from do ispin = 1,2 do i = 1, n_det do j = 1, N_int - psi_in_out(j,1,i) = psi_det(j,1,i) - psi_in_out(j,2,i) = psi_det(j,2,i) + psi_in_out(j,1,i) = psi_ref(j,1,i) + psi_in_out(j,2,i) = psi_ref(j,2,i) enddo call do_mono_excitation(psi_in_out(1,1,i),orb_i,orb_v,ispin,i_ok) if(i_ok.ne.1)then @@ -866,11 +866,11 @@ subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from print*, 'pb, i_ok ne 0 !!!' endif interact_psi0(i) = 0.d0 - do j = 1 , N_det - call i_H_j(psi_in_out(1,1,i),psi_det(1,1,j),N_int,hij) - call get_delta_e_dyall(psi_det(1,1,j),psi_in_out(1,1,i),coef_array,hij,delta_e_det(i,j)) + do j = 1 , N_det_ref + call i_H_j(psi_in_out(1,1,i),psi_ref(1,1,j),N_int,hij) + call get_delta_e_dyall(psi_ref(1,1,j),psi_in_out(1,1,i),coef_array,hij,delta_e_det(i,j)) interact_cas(i,j) = hij - interact_psi0(i) += hij * psi_coef(j,1) + interact_psi0(i) += hij * psi_ref_coef(j,1) enddo do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) @@ -882,27 +882,27 @@ subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from do state_target = 1, N_states ! Building the Hamiltonian matrix H_matrix(1,1) = energy_cas_dyall(state_target) - do i = 1, N_det + do i = 1, N_det_ref ! interaction with psi0 - H_matrix(1,i+1) = interact_psi0(i)!* psi_coef(i,state_target) - H_matrix(i+1,1) = interact_psi0(i)!* psi_coef(i,state_target) + H_matrix(1,i+1) = interact_psi0(i)!* psi_ref_coef(i,state_target) + H_matrix(i+1,1) = interact_psi0(i)!* psi_ref_coef(i,state_target) ! diagonal elements H_matrix(i+1,i+1) = diag_elem(i) - delta_e_inact_virt(state_target) ! print*, 'H_matrix(i+1,i+1)',H_matrix(i+1,i+1) - do j = i+1, N_det + do j = i+1, N_det_ref call i_H_j_dyall(psi_in_out(1,1,i),psi_in_out(1,1,j),N_int,hij) H_matrix(i+1,j+1) = hij !0.d0 ! H_matrix(j+1,i+1) = hij !0.d0 ! enddo enddo - call lapack_diag(eigenvalues,eigenvectors,H_matrix,size(H_matrix,1),N_det+1) + call lapack_diag(eigenvalues,eigenvectors,H_matrix,size(H_matrix,1),N_det_ref+1) e_corr_from_1h1p_singles(state_target) += eigenvalues(1) - energy_cas_dyall(state_target) - do i = 1, N_det + do i = 1, N_det_ref psi_in_out_coef(i,state_target) = eigenvectors(i+1,1)/eigenvectors(1,1) coef_perturb(i) = 0.d0 - do j = 1, N_det - coef_perturb(i) += psi_coef(j,state_target) * interact_cas(i,j) *1.d0/delta_e_det(i,j) + do j = 1, N_det_ref + coef_perturb(i) += psi_ref_coef(j,state_target) * interact_cas(i,j) *1.d0/delta_e_det(i,j) enddo coef_perturb_bis(i) = interact_psi0(i) / (eigenvalues(1) - H_matrix(i+1,i+1)) if(dabs(interact_psi0(i)) .gt. 1.d-12)then @@ -913,22 +913,22 @@ subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from enddo if(dabs(eigenvalues(1) - energy_cas_dyall(state_target)).gt.1.d-10)then print*, '' - do i = 1, N_det+1 + do i = 1, N_det_ref+1 write(*,'(100(F16.10))') H_matrix(i,:) enddo accu = 0.d0 - do i = 1, N_det + do i = 1, N_det_ref accu(state_target) += psi_in_out_coef(i,state_target) * interact_psi0(i) enddo print*, '' print*, 'e corr diagonal ',accu(state_target) accu = 0.d0 - do i = 1, N_det + do i = 1, N_det_ref accu(state_target) += coef_perturb(i) * interact_psi0(i) enddo print*, 'e corr perturb ',accu(state_target) accu = 0.d0 - do i = 1, N_det + do i = 1, N_det_ref accu(state_target) += coef_perturb_bis(i) * interact_psi0(i) enddo print*, 'e corr perturb EN',accu(state_target) @@ -941,10 +941,10 @@ subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from write(*,'(100(F16.10,X))')coef_perturb_bis(:) endif integer :: k - do k = 1, N_det - do i = 1, N_det + do k = 1, N_det_ref + do i = 1, N_det_ref matrix_1h1p(i,i,state_target) += interact_cas(k,i) * interact_cas(k,i) * lamda_pt2(k) - do j = i+1, N_det + do j = i+1, N_det_ref matrix_1h1p(i,j,state_target) += interact_cas(k,i) * interact_cas(k,j) * lamda_pt2(k) matrix_1h1p(j,i,state_target) += interact_cas(k,i) * interact_cas(k,j) * lamda_pt2(k) enddo diff --git a/src/MRPT_Utils/excitations_cas.irp.f b/plugins/MRPT_Utils/excitations_cas.irp.f similarity index 100% rename from src/MRPT_Utils/excitations_cas.irp.f rename to plugins/MRPT_Utils/excitations_cas.irp.f diff --git a/plugins/MRPT_Utils/ezfio_interface.irp.f b/plugins/MRPT_Utils/ezfio_interface.irp.f new file mode 100644 index 00000000..ebe0bf52 --- /dev/null +++ b/plugins/MRPT_Utils/ezfio_interface.irp.f @@ -0,0 +1,42 @@ +! DO NOT MODIFY BY HAND +! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py +! from file /home/giner/qp_bis/quantum_package/src/MRPT_Utils/EZFIO.cfg + + +BEGIN_PROVIDER [ logical, do_third_order_1h1p ] + implicit none + BEGIN_DOC +! If true, compute the third order contribution for the 1h1p + END_DOC + + logical :: has + PROVIDE ezfio_filename + + call ezfio_has_mrpt_utils_do_third_order_1h1p(has) + if (has) then + call ezfio_get_mrpt_utils_do_third_order_1h1p(do_third_order_1h1p) + else + print *, 'mrpt_utils/do_third_order_1h1p not found in EZFIO file' + stop 1 + endif + +END_PROVIDER + +BEGIN_PROVIDER [ logical, pure_state_specific_mrpt2 ] + implicit none + BEGIN_DOC +! If true, diagonalize the dressed matrix for each state and do a state following of the initial states + END_DOC + + logical :: has + PROVIDE ezfio_filename + + call ezfio_has_mrpt_utils_pure_state_specific_mrpt2(has) + if (has) then + call ezfio_get_mrpt_utils_pure_state_specific_mrpt2(pure_state_specific_mrpt2) + else + print *, 'mrpt_utils/pure_state_specific_mrpt2 not found in EZFIO file' + stop 1 + endif + +END_PROVIDER diff --git a/src/MRPT_Utils/fock_like_operators.irp.f b/plugins/MRPT_Utils/fock_like_operators.irp.f similarity index 100% rename from src/MRPT_Utils/fock_like_operators.irp.f rename to plugins/MRPT_Utils/fock_like_operators.irp.f diff --git a/src/MRPT_Utils/give_2h2p.irp.f b/plugins/MRPT_Utils/give_2h2p.irp.f similarity index 100% rename from src/MRPT_Utils/give_2h2p.irp.f rename to plugins/MRPT_Utils/give_2h2p.irp.f diff --git a/src/MRPT_Utils/mrpt_dress.irp.f b/plugins/MRPT_Utils/mrpt_dress.irp.f similarity index 78% rename from src/MRPT_Utils/mrpt_dress.irp.f rename to plugins/MRPT_Utils/mrpt_dress.irp.f index 60bb2b69..f5e7bd40 100644 --- a/src/MRPT_Utils/mrpt_dress.irp.f +++ b/plugins/MRPT_Utils/mrpt_dress.irp.f @@ -44,15 +44,15 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip integer :: N_miniList, leng double precision :: delta_e(N_states),hij_tmp integer :: index_i,index_j - double precision :: phase_array(N_det),phase + double precision :: phase_array(N_det_ref),phase integer :: exc(0:2,2,2),degree - leng = max(N_det_generators, N_det) + leng = max(N_det_ref, N_det_ref) allocate(miniList(Nint, 2, leng), idx_miniList(leng)) !create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint) - call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint) + call create_minilist_find_previous(key_mask, psi_ref, miniList, i_generator-1, N_miniList, fullMatch, Nint) if(fullMatch) then return @@ -62,7 +62,7 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip call find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist) if(N_tq > 0) then - call create_minilist(key_mask, psi_det, miniList, idx_miniList, N_det, N_minilist, Nint) + call create_minilist(key_mask, psi_ref, miniList, idx_miniList, N_det_ref, N_minilist, Nint) end if @@ -79,18 +79,18 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip phase_array =0.d0 do i = 1,idx_alpha(0) index_i = idx_alpha(i) - call i_h_j(tq(1,1,i_alpha),psi_det(1,1,index_i),Nint,hialpha) + call i_h_j(tq(1,1,i_alpha),psi_ref(1,1,index_i),Nint,hialpha) double precision :: coef_array(N_states) do i_state = 1, N_states - coef_array(i_state) = psi_coef(index_i,i_state) + coef_array(i_state) = psi_ref_coef(index_i,i_state) enddo if(dabs(hialpha).le.1.d-10)then delta_e = 1.d+20 else - call get_delta_e_dyall(psi_det(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e) + call get_delta_e_dyall(psi_ref(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e) endif hij_array(index_i) = hialpha - call get_excitation(psi_det(1,1,index_i),tq(1,1,i_alpha),exc,degree,phase,N_int) + call get_excitation(psi_ref(1,1,index_i),tq(1,1,i_alpha),exc,degree,phase,N_int) ! phase_array(index_i) = phase do i_state = 1,N_states delta_e_inv_array(index_i,i_state) = 1.d0/delta_e(i_state) @@ -103,12 +103,12 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip call omp_set_lock( psi_ref_bis_lock(index_i) ) do j = 1, idx_alpha(0) index_j = idx_alpha(j) -! call get_excitation(psi_det(1,1,index_i),psi_det(1,1,index_i),exc,degree,phase,N_int) +! call get_excitation(psi_ref(1,1,index_i),psi_ref(1,1,index_i),exc,degree,phase,N_int) ! if(index_j.ne.index_i)then ! if(phase_array(index_j) * phase_array(index_i) .ne. phase)then ! print*, phase_array(index_j) , phase_array(index_i) ,phase -! call debug_det(psi_det(1,1,index_i),N_int) -! call debug_det(psi_det(1,1,index_j),N_int) +! call debug_det(psi_ref(1,1,index_i),N_int) +! call debug_det(psi_ref(1,1,index_j),N_int) ! call debug_det(tq(1,1,i_alpha),N_int) ! stop ! endif @@ -126,14 +126,14 @@ end - BEGIN_PROVIDER [ integer(bit_kind), gen_det_sorted, (N_int,2,N_det_generators,2) ] -&BEGIN_PROVIDER [ integer, gen_det_shortcut, (0:N_det_generators,2) ] -&BEGIN_PROVIDER [ integer, gen_det_version, (N_int, N_det_generators,2) ] -&BEGIN_PROVIDER [ integer, gen_det_idx, (N_det_generators,2) ] - gen_det_sorted(:,:,:,1) = psi_det_generators(:,:,:N_det_generators) - gen_det_sorted(:,:,:,2) = psi_det_generators(:,:,:N_det_generators) - call sort_dets_ab_v(gen_det_sorted(:,:,:,1), gen_det_idx(:,1), gen_det_shortcut(0:,1), gen_det_version(:,:,1), N_det_generators, N_int) - call sort_dets_ba_v(gen_det_sorted(:,:,:,2), gen_det_idx(:,2), gen_det_shortcut(0:,2), gen_det_version(:,:,2), N_det_generators, N_int) + BEGIN_PROVIDER [ integer(bit_kind), gen_det_sorted, (N_int,2,N_det_ref,2) ] +&BEGIN_PROVIDER [ integer, gen_det_shortcut, (0:N_det_ref,2) ] +&BEGIN_PROVIDER [ integer, gen_det_version, (N_int, N_det_ref,2) ] +&BEGIN_PROVIDER [ integer, gen_det_idx, (N_det_ref,2) ] + gen_det_sorted(:,:,:,1) = psi_ref(:,:,:N_det_ref) + gen_det_sorted(:,:,:,2) = psi_ref(:,:,:N_det_ref) + call sort_dets_ab_v(gen_det_sorted(:,:,:,1), gen_det_idx(:,1), gen_det_shortcut(0:,1), gen_det_version(:,:,1), N_det_ref, N_int) + call sort_dets_ba_v(gen_det_sorted(:,:,:,2), gen_det_idx(:,2), gen_det_shortcut(0:,2), gen_det_version(:,:,2), N_det_ref, N_int) END_PROVIDER @@ -159,7 +159,7 @@ subroutine find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N logical, external :: is_connected_to - integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_generators) + integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_ref) integer,intent(in) :: N_miniList @@ -172,7 +172,7 @@ subroutine find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N cycle end if - if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint,N_det)) then + if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint,N_det_ref)) then N_tq += 1 do k=1,N_int tq(k,1,N_tq) = det_buffer(k,1,i) diff --git a/src/MRPT_Utils/mrpt_utils.irp.f b/plugins/MRPT_Utils/mrpt_utils.irp.f similarity index 72% rename from src/MRPT_Utils/mrpt_utils.irp.f rename to plugins/MRPT_Utils/mrpt_utils.irp.f index 8ac8e3e0..31013bb7 100644 --- a/src/MRPT_Utils/mrpt_utils.irp.f +++ b/plugins/MRPT_Utils/mrpt_utils.irp.f @@ -1,5 +1,5 @@ - BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ] + BEGIN_PROVIDER [ double precision, delta_ij, (N_det_ref,N_det_ref,N_states) ] &BEGIN_PROVIDER [ double precision, second_order_pt_new, (N_states) ] &BEGIN_PROVIDER [ double precision, second_order_pt_new_1h, (N_states) ] &BEGIN_PROVIDER [ double precision, second_order_pt_new_1p, (N_states) ] @@ -11,7 +11,7 @@ &BEGIN_PROVIDER [ double precision, second_order_pt_new_2h2p, (N_states) ] implicit none BEGIN_DOC - ! Dressing matrix in N_det basis + ! Dressing matrix in N_det_ref basis END_DOC integer :: i,j,m integer :: i_state @@ -21,17 +21,17 @@ delta_ij = 0.d0 - allocate (delta_ij_tmp(N_det,N_det,N_states)) + allocate (delta_ij_tmp(N_det_ref,N_det_ref,N_states)) ! 1h delta_ij_tmp = 0.d0 - call H_apply_mrpt_1h(delta_ij_tmp,N_det) + call H_apply_mrpt_1h(delta_ij_tmp,N_det_ref) accu = 0.d0 do i_state = 1, N_states - do i = 1, N_det - do j = 1, N_det - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) + do i = 1, N_det_ref + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo enddo @@ -41,12 +41,12 @@ ! 1p delta_ij_tmp = 0.d0 - call H_apply_mrpt_1p(delta_ij_tmp,N_det) + call H_apply_mrpt_1p(delta_ij_tmp,N_det_ref) accu = 0.d0 do i_state = 1, N_states - do i = 1, N_det - do j = 1, N_det - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) + do i = 1, N_det_ref + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo enddo @@ -56,15 +56,15 @@ ! 1h1p delta_ij_tmp = 0.d0 - call H_apply_mrpt_1h1p(delta_ij_tmp,N_det) + call H_apply_mrpt_1h1p(delta_ij_tmp,N_det_ref) double precision :: e_corr_from_1h1p_singles(N_states) !call give_singles_and_partial_doubles_1h1p_contrib(delta_ij_tmp,e_corr_from_1h1p_singles) !call give_1h1p_only_doubles_spin_cross(delta_ij_tmp) accu = 0.d0 do i_state = 1, N_states - do i = 1, N_det - do j = 1, N_det - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) + do i = 1, N_det_ref + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo enddo @@ -78,9 +78,9 @@ call give_1h1p_sec_order_singles_contrib(delta_ij_tmp) accu = 0.d0 do i_state = 1, N_states - do i = 1, N_det - do j = 1, N_det - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) + do i = 1, N_det_ref + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo enddo @@ -91,12 +91,12 @@ ! 2h delta_ij_tmp = 0.d0 - call H_apply_mrpt_2h(delta_ij_tmp,N_det) + call H_apply_mrpt_2h(delta_ij_tmp,N_det_ref) accu = 0.d0 do i_state = 1, N_states - do i = 1, N_det - do j = 1, N_det - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) + do i = 1, N_det_ref + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo enddo @@ -106,12 +106,12 @@ ! 2p delta_ij_tmp = 0.d0 - call H_apply_mrpt_2p(delta_ij_tmp,N_det) + call H_apply_mrpt_2p(delta_ij_tmp,N_det_ref) accu = 0.d0 do i_state = 1, N_states - do i = 1, N_det - do j = 1, N_det - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) + do i = 1, N_det_ref + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo enddo @@ -122,12 +122,12 @@ ! 1h2p delta_ij_tmp = 0.d0 call give_1h2p_contrib(delta_ij_tmp) -!!!!call H_apply_mrpt_1h2p(delta_ij_tmp,N_det) +!!!!call H_apply_mrpt_1h2p(delta_ij_tmp,N_det_ref) accu = 0.d0 do i_state = 1, N_states - do i = 1, N_det - do j = 1, N_det - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) + do i = 1, N_det_ref + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo enddo @@ -138,12 +138,12 @@ ! 2h1p delta_ij_tmp = 0.d0 call give_2h1p_contrib(delta_ij_tmp) -!!!! call H_apply_mrpt_2h1p(delta_ij_tmp,N_det) + !!!!call H_apply_mrpt_2h1p(delta_ij_tmp,N_det_ref) accu = 0.d0 do i_state = 1, N_states - do i = 1, N_det - do j = 1, N_det - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) + do i = 1, N_det_ref + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo enddo @@ -153,12 +153,12 @@ ! 2h2p delta_ij_tmp = 0.d0 -!!!!!call H_apply_mrpt_2h2p(delta_ij_tmp,N_det) +!!!!!call H_apply_mrpt_2h2p(delta_ij_tmp,N_det_ref) accu = 0.d0 do i_state = 1, N_states - do i = 1, N_det - do j = 1, N_det - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) + do i = 1, N_det_ref + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo enddo @@ -169,7 +169,7 @@ double precision :: contrib_2h2p(N_states) call give_2h2p(contrib_2h2p) do i_state = 1, N_states - do i = 1, N_det + do i = 1, N_det_ref delta_ij(i,i,i_state) += contrib_2h2p(i_state) enddo second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state) @@ -180,10 +180,10 @@ ! total accu = 0.d0 do i_state = 1, N_states - do i = 1, N_det + do i = 1, N_det_ref ! write(*,'(1000(F16.10,x))')delta_ij(i,:,:) - do j = i_state, N_det - accu(i_state) += delta_ij(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) + do j = i_state, N_det_ref + accu(i_state) += delta_ij(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) enddo enddo second_order_pt_new(i_state) = accu(i_state) @@ -195,13 +195,15 @@ END_PROVIDER - BEGIN_PROVIDER [double precision, Hmatrix_dressed_pt2_new, (N_det,N_det,N_states)] + BEGIN_PROVIDER [double precision, Hmatrix_dressed_pt2_new, (N_det_ref,N_det_ref,N_states)] implicit none integer :: i,j,i_state + double precision :: hij do i_state = 1, N_states - do i = 1,N_det - do j = 1,N_det - Hmatrix_dressed_pt2_new(j,i,i_state) = H_matrix_all_dets(j,i) + delta_ij(j,i,i_state) + do i = 1,N_det_ref + do j = 1,N_det_ref + call i_h_j(psi_ref(1,1,j),psi_ref(1,1,i),N_int,hij) + Hmatrix_dressed_pt2_new(j,i,i_state) = hij + delta_ij(j,i,i_state) enddo enddo enddo @@ -209,13 +211,15 @@ END_PROVIDER - BEGIN_PROVIDER [double precision, Hmatrix_dressed_pt2_new_symmetrized, (N_det,N_det,N_states)] + BEGIN_PROVIDER [double precision, Hmatrix_dressed_pt2_new_symmetrized, (N_det_ref,N_det_ref,N_states)] implicit none integer :: i,j,i_state + double precision :: hij do i_state = 1, N_states - do i = 1,N_det - do j = i,N_det - Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) = H_matrix_all_dets(j,i) & + do i = 1,N_det_ref + do j = i,N_det_ref + call i_h_j(psi_ref(1,1,j),psi_ref(1,1,i),N_int,hij) + Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) = hij & + 0.5d0 * ( delta_ij(j,i,i_state) + delta_ij(i,j,i_state) ) Hmatrix_dressed_pt2_new_symmetrized(i,j,i_state) = Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) enddo @@ -224,7 +228,7 @@ END_PROVIDER END_PROVIDER BEGIN_PROVIDER [ double precision, CI_electronic_dressed_pt2_new_energy, (N_states_diag) ] - &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors, (N_det,N_states_diag) ] + &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors, (N_det_ref,N_states_diag) ] &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors_s2, (N_states_diag) ] BEGIN_DOC ! Eigenvectors/values of the CI matrix @@ -243,18 +247,18 @@ END_PROVIDER double precision, allocatable :: s2_eigvalues(:) double precision, allocatable :: e_array(:) integer, allocatable :: iorder(:) - double precision :: overlap(N_det) + double precision :: overlap(N_det_ref) double precision, allocatable :: psi_tmp(:) ! Guess values for the "N_states_diag" states of the CI_dressed_pt2_new_eigenvectors - do j=1,min(N_states,N_det) - do i=1,N_det - CI_dressed_pt2_new_eigenvectors(i,j) = psi_coef(i,j) + do j=1,min(N_states,N_det_ref) + do i=1,N_det_ref + CI_dressed_pt2_new_eigenvectors(i,j) = psi_ref_coef(i,j) enddo enddo - do j=min(N_states,N_det)+1,N_states_diag - do i=1,N_det + do j=min(N_states,N_det_ref)+1,N_states_diag + do i=1,N_det_ref CI_dressed_pt2_new_eigenvectors(i,j) = 0.d0 enddo enddo @@ -265,33 +269,33 @@ END_PROVIDER stop else if (diag_algorithm == "Lapack") then - allocate (eigenvectors(N_det,N_det)) - allocate (eigenvalues(N_det)) + allocate (eigenvectors(N_det_ref,N_det_ref)) + allocate (eigenvalues(N_det_ref)) if(pure_state_specific_mrpt2)then - allocate (hmatrix_tmp(N_det,N_det)) - allocate (iorder(N_det)) - allocate (psi_tmp(N_det)) + allocate (hmatrix_tmp(N_det_ref,N_det_ref)) + allocate (iorder(N_det_ref)) + allocate (psi_tmp(N_det_ref)) print*,'' print*,'***************************' do i_state = 1, N_states !! Big loop over states print*,'' print*,'Diagonalizing with the dressing for state',i_state - do i = 1, N_det - do j = 1, N_det + do i = 1, N_det_ref + do j = 1, N_det_ref hmatrix_tmp(j,i) = Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) enddo enddo call lapack_diag(eigenvalues,eigenvectors, & - Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det,N_det) + Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det_ref,N_det_ref) write(*,'(A86)')'Looking for the most overlapping state within all eigenvectors of the dressed matrix' print*,'' print*,'Calculating the overlap for ...' - do i = 1, N_det + do i = 1, N_det_ref overlap(i) = 0.d0 iorder(i) = i print*,'eigenvector',i - do j = 1, N_det - overlap(i)+= psi_coef(j,i_state) * eigenvectors(j,i) + do j = 1, N_det_ref + overlap(i)+= psi_ref_coef(j,i_state) * eigenvectors(j,i) enddo overlap(i) = -dabs(overlap(i)) print*,'energy = ',eigenvalues(i) + nuclear_repulsion @@ -305,26 +309,26 @@ END_PROVIDER print*,'with the overlap of ',dabs(overlap(1)) print*,'and an energy of ',eigenvalues(iorder(1)) + nuclear_repulsion print*,'Calculating the S^2 value ...' - do i=1,N_det + do i=1,N_det_ref CI_dressed_pt2_new_eigenvectors(i,i_state) = eigenvectors(i,iorder(1)) psi_tmp(i) = eigenvectors(i,iorder(1)) enddo CI_electronic_dressed_pt2_new_energy(i_state) = eigenvalues(iorder(1)) - call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2(i_state),psi_tmp,N_det,psi_det,N_int,1,N_det) + call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2(i_state),psi_tmp,N_det_ref,psi_det,N_int,1,N_det_ref) print*,'S^2 = ', CI_dressed_pt2_new_eigenvectors_s2(i_state) enddo else call lapack_diag(eigenvalues,eigenvectors, & - Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det,N_det) + Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det_ref,N_det_ref) CI_electronic_dressed_pt2_new_energy(:) = 0.d0 if (s2_eig) then i_state = 0 - allocate (s2_eigvalues(N_det)) - allocate(index_good_state_array(N_det),good_state_array(N_det)) + allocate (s2_eigvalues(N_det_ref)) + allocate(index_good_state_array(N_det_ref),good_state_array(N_det_ref)) good_state_array = .False. - call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,& - N_det,size(eigenvectors,1)) - do j=1,N_det + call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det_ref,psi_det,N_int,& + N_det_ref,size(eigenvectors,1)) + do j=1,N_det_ref ! Select at least n_states states with S^2 values closed to "expected_s2" print*, eigenvalues(j)+nuclear_repulsion, s2_eigvalues(j) if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then @@ -339,20 +343,20 @@ END_PROVIDER if (i_state /= 0) then ! Fill the first "i_state" states that have a correct S^2 value do j = 1, i_state - do i=1,N_det + do i=1,N_det_ref CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j)) enddo CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(index_good_state_array(j)) CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j)) enddo i_other_state = 0 - do j = 1, N_det + do j = 1, N_det_ref if(good_state_array(j))cycle i_other_state +=1 if(i_state+i_other_state.gt.n_states)then exit endif - do i=1,N_det + do i=1,N_det_ref CI_dressed_pt2_new_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j) enddo CI_electronic_dressed_pt2_new_energy(i_state+i_other_state) = eigenvalues(j) @@ -362,15 +366,15 @@ END_PROVIDER else print*,'' print*,'!!!!!!!! WARNING !!!!!!!!!' - print*,' Within the ',N_det,'determinants selected' + print*,' Within the ',N_det_ref,'determinants selected' print*,' and the ',N_states_diag,'states requested' print*,' We did not find any state with S^2 values close to ',expected_s2 print*,' We will then set the first N_states eigenvectors of the H matrix' print*,' as the CI_dressed_pt2_new_eigenvectors' print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space' print*,'' - do j=1,min(N_states_diag,N_det) - do i=1,N_det + do j=1,min(N_states_diag,N_det_ref) + do i=1,N_det_ref CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j) enddo CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j) @@ -380,11 +384,11 @@ END_PROVIDER deallocate(index_good_state_array,good_state_array) deallocate(s2_eigvalues) else - call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2,eigenvectors,N_det,psi_det,N_int,& - min(N_det,N_states_diag),size(eigenvectors,1)) + call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2,eigenvectors,N_det_ref,psi_det,N_int,& + min(N_det_ref,N_states_diag),size(eigenvectors,1)) ! Select the "N_states_diag" states of lowest energy - do j=1,min(N_det,N_states) - do i=1,N_det + do j=1,min(N_det_ref,N_states) + do i=1,N_det_ref CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j) enddo CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j) diff --git a/src/MRPT_Utils/new_way.irp.f b/plugins/MRPT_Utils/new_way.irp.f similarity index 98% rename from src/MRPT_Utils/new_way.irp.f rename to plugins/MRPT_Utils/new_way.irp.f index 3624b7d3..a4bbe93a 100644 --- a/src/MRPT_Utils/new_way.irp.f +++ b/plugins/MRPT_Utils/new_way.irp.f @@ -38,8 +38,8 @@ subroutine give_2h1p_contrib(matrix_2h1p) active_int(a,2) = get_mo_bielec_integral(iorb,jorb,aorb,rorb,mo_integrals_map) ! exchange enddo - integer :: degree(N_det) - integer :: idx(0:N_det) + integer :: degree(N_det_Ref) + integer :: idx(0:N_det_Ref) double precision :: delta_e(n_act_orb,2,N_states) integer :: istate integer :: index_orb_act_mono(N_det,3) @@ -232,8 +232,8 @@ subroutine give_1h2p_contrib(matrix_1h2p) active_int(a,2) = get_mo_bielec_integral(iorb,aorb,vorb,rorb,mo_integrals_map) ! exchange enddo - integer :: degree(N_det) - integer :: idx(0:N_det) + integer :: degree(N_det_Ref) + integer :: idx(0:N_det_Ref) double precision :: delta_e(n_act_orb,2,N_states) integer :: istate integer :: index_orb_act_mono(N_det,3) @@ -413,8 +413,8 @@ subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p) double precision :: get_mo_bielec_integral double precision :: active_int(n_act_orb,2) double precision :: hij,phase - integer :: degree(N_det) - integer :: idx(0:N_det) + integer :: degree(N_det_Ref) + integer :: idx(0:N_det_Ref) integer :: istate double precision :: hja,delta_e_inact_virt(N_states) integer :: kspin,degree_scalar @@ -572,8 +572,8 @@ subroutine give_1p_sec_order_singles_contrib(matrix_1p) integer :: accu_elec double precision :: get_mo_bielec_integral double precision :: hij,phase - integer :: degree(N_det) - integer :: idx(0:N_det) + integer :: degree(N_det_Ref) + integer :: idx(0:N_det_Ref) integer :: istate double precision :: hja,delta_e_act_virt(N_states) integer :: kspin,degree_scalar @@ -715,8 +715,8 @@ subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p) double precision :: get_mo_bielec_integral double precision :: active_int(n_act_orb,2) double precision :: hij,phase - integer :: degree(N_det) - integer :: idx(0:N_det) + integer :: degree(N_det_Ref) + integer :: idx(0:N_det_Ref) integer :: istate double precision :: hja,delta_e_inact_virt(N_states) integer(bit_kind) :: pert_det(N_int,2,n_act_orb,n_act_orb,2) diff --git a/src/MRPT_Utils/new_way_second_order_coef.irp.f b/plugins/MRPT_Utils/new_way_second_order_coef.irp.f similarity index 99% rename from src/MRPT_Utils/new_way_second_order_coef.irp.f rename to plugins/MRPT_Utils/new_way_second_order_coef.irp.f index 4c12dbe1..676e14e9 100644 --- a/src/MRPT_Utils/new_way_second_order_coef.irp.f +++ b/plugins/MRPT_Utils/new_way_second_order_coef.irp.f @@ -44,8 +44,8 @@ subroutine give_2h1p_contrib_sec_order(matrix_2h1p) perturb_dets_phase(a,2,1) = -1000.d0 enddo - integer :: degree(N_det) - integer :: idx(0:N_det) + integer :: degree(N_det_Ref) + integer :: idx(0:N_det_Ref) double precision :: delta_e(n_act_orb,2,N_states) integer :: istate @@ -379,8 +379,8 @@ subroutine give_1h2p_contrib_sec_order(matrix_1h2p) double precision :: active_int(n_act_orb,2) double precision :: hij,phase double precision :: accu_contrib - integer :: degree(N_det) - integer :: idx(0:N_det) + integer :: degree(N_det_Ref) + integer :: idx(0:N_det_Ref) double precision :: delta_e(n_act_orb,2,N_states) integer :: istate integer :: index_orb_act_mono(N_det,6) diff --git a/src/MRPT_Utils/psi_active_prov.irp.f b/plugins/MRPT_Utils/psi_active_prov.irp.f similarity index 100% rename from src/MRPT_Utils/psi_active_prov.irp.f rename to plugins/MRPT_Utils/psi_active_prov.irp.f diff --git a/src/MRPT_Utils/second_order_new.irp.f b/plugins/MRPT_Utils/second_order_new.irp.f similarity index 99% rename from src/MRPT_Utils/second_order_new.irp.f rename to plugins/MRPT_Utils/second_order_new.irp.f index ba3b421b..2a61eece 100644 --- a/src/MRPT_Utils/second_order_new.irp.f +++ b/plugins/MRPT_Utils/second_order_new.irp.f @@ -22,8 +22,8 @@ subroutine give_1h2p_new(matrix_1h2p) double precision :: active_int(n_act_orb,2) double precision :: hij,phase double precision :: accu_contrib(N_states) - integer :: degree(N_det) - integer :: idx(0:N_det) + integer :: degree(N_det_Ref) + integer :: idx(0:N_det_Ref) double precision :: delta_e(n_act_orb,2,N_states) double precision :: delta_e_inv(n_act_orb,2,N_states) double precision :: delta_e_inactive_virt(N_states) @@ -502,8 +502,8 @@ subroutine give_2h1p_new(matrix_2h1p) double precision :: delta_e_inv(n_act_orb,2,N_states) double precision :: fock_operator_local(n_act_orb,n_act_orb,2) double precision :: delta_e_inactive_virt(N_states) - integer :: degree(N_det) - integer :: idx(0:N_det) + integer :: degree(N_det_Ref) + integer :: idx(0:N_det_Ref) double precision :: delta_e(n_act_orb,2,N_states) integer :: istate integer :: index_orb_act_mono(N_det,3) diff --git a/src/MRPT_Utils/second_order_new_2p.irp.f b/plugins/MRPT_Utils/second_order_new_2p.irp.f similarity index 99% rename from src/MRPT_Utils/second_order_new_2p.irp.f rename to plugins/MRPT_Utils/second_order_new_2p.irp.f index 11ae18da..d086b6c5 100644 --- a/src/MRPT_Utils/second_order_new_2p.irp.f +++ b/plugins/MRPT_Utils/second_order_new_2p.irp.f @@ -21,8 +21,8 @@ subroutine give_2p_new(matrix_2p) double precision :: active_int(n_act_orb,n_act_orb,2) double precision :: hij,phase double precision :: accu_contrib(N_states) - integer :: degree(N_det) - integer :: idx(0:N_det) + integer :: degree(N_det_Ref) + integer :: idx(0:N_det_Ref) double precision :: delta_e(n_act_orb,n_act_orb,2,2,N_states) double precision :: delta_e_inv(n_act_orb,n_act_orb,2,2,N_states) double precision :: delta_e_inactive_virt(N_states) diff --git a/src/MRPT_Utils/utils_bitmask.irp.f b/plugins/MRPT_Utils/utils_bitmask.irp.f similarity index 100% rename from src/MRPT_Utils/utils_bitmask.irp.f rename to plugins/MRPT_Utils/utils_bitmask.irp.f diff --git a/plugins/mrcepa0/NEEDED_CHILDREN_MODULES b/plugins/mrcepa0/NEEDED_CHILDREN_MODULES index 8b6c5a18..fe8255d1 100644 --- a/plugins/mrcepa0/NEEDED_CHILDREN_MODULES +++ b/plugins/mrcepa0/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ +Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py index c7714e8a..5dd1e4f3 100755 --- a/scripts/generate_h_apply.py +++ b/scripts/generate_h_apply.py @@ -343,7 +343,7 @@ class H_apply(object): """ self.data["size_max"] = "8192" self.data["initialization"] = """ - PROVIDE psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit +! PROVIDE psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit """ if self.do_double_exc == True: self.data["keys_work"] = """ @@ -370,7 +370,7 @@ class H_apply(object): double precision, intent(inout):: norm_pert(N_st) double precision, intent(inout):: H_pert_diag(N_st) double precision :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st) - PROVIDE N_det_generators +! PROVIDE N_det_generators do k=1,N_st pt2(k) = 0.d0 norm_pert(k) = 0.d0 @@ -478,7 +478,7 @@ class H_apply_zmq(H_apply): double precision, intent(inout):: norm_pert(N_st) double precision, intent(inout):: H_pert_diag(N_st) double precision :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st) - PROVIDE N_det_generators +! PROVIDE N_det_generators do k=1,N_st pt2(k) = 0.d0 norm_pert(k) = 0.d0 diff --git a/src/Determinants/H_apply_nozmq.template.f b/src/Determinants/H_apply_nozmq.template.f index 0c319fe3..5550d9d1 100644 --- a/src/Determinants/H_apply_nozmq.template.f +++ b/src/Determinants/H_apply_nozmq.template.f @@ -17,7 +17,7 @@ subroutine $subroutine($params_main) double precision, allocatable :: fock_diag_tmp(:,:) $initialization - PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators + PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map !psi_det_generators psi_coef_generators nmax = mod( N_det_generators,nproc ) diff --git a/src/Determinants/H_apply_zmq.template.f b/src/Determinants/H_apply_zmq.template.f index 59544b79..3e4c1867 100644 --- a/src/Determinants/H_apply_zmq.template.f +++ b/src/Determinants/H_apply_zmq.template.f @@ -20,7 +20,7 @@ subroutine $subroutine($params_main) double precision, allocatable :: fock_diag_tmp(:,:) $initialization - PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators +! PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators integer(ZMQ_PTR), external :: new_zmq_pair_socket integer(ZMQ_PTR) :: zmq_socket_pair From 38ccfc0cf1aabfa504049da09d51cbe6623ad56f Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Mon, 28 Nov 2016 14:51:12 +0100 Subject: [PATCH 10/64] Trying do really fo sin free multiple excitations --- plugins/Full_CI/H_apply.irp.f | 5 - plugins/MRCC_Utils/mrcc_utils.irp.f | 9 +- plugins/MRPT/print_1h2p.irp.f | 46 +-- plugins/MRPT_Utils/energies_cas.irp.f | 82 +++--- plugins/MRPT_Utils/mrpt_dress.irp.f | 21 +- plugins/MRPT_Utils/mrpt_utils.irp.f | 267 +++++++++--------- plugins/MRPT_Utils/psi_active_prov.irp.f | 44 ++- .../pt2_new.irp.f | 0 plugins/Perturbation/NEEDED_CHILDREN_MODULES | 2 +- plugins/Perturbation/pt2_equations.irp.f | 30 -- 10 files changed, 235 insertions(+), 271 deletions(-) rename plugins/{Perturbation => MRPT_Utils}/pt2_new.irp.f (100%) diff --git a/plugins/Full_CI/H_apply.irp.f b/plugins/Full_CI/H_apply.irp.f index 79599065..8977b7fd 100644 --- a/plugins/Full_CI/H_apply.irp.f +++ b/plugins/Full_CI/H_apply.irp.f @@ -12,11 +12,6 @@ s.set_perturbation("epstein_nesbet_2x2") s.unset_openmp() print s -s = H_apply("FCI_PT2_new") -s.set_perturbation("decontracted") -s.unset_openmp() -print s - s = H_apply("FCI_no_skip") s.set_selection_pt2("epstein_nesbet_2x2") diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index c1a277cf..92425eb0 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -635,34 +635,37 @@ END_PROVIDER double precision :: coef_mrpt(N_States),coef_array(N_states),hij,delta_e(N_states) double precision :: hij_array(N_det_Ref),delta_e_array(N_det_ref,N_states) do i = 1, N_det_non_ref + print*,'i',i do j = 1, N_det_ref do k = 1, N_States - coef_array(j) = psi_ref_coef(j,k) + coef_array(k) = psi_ref_coef(j,k) enddo call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,i), N_int, Hij_array(j)) call get_delta_e_dyall(psi_ref(1,1,j),psi_non_ref(1,1,i),coef_array,hij_array(j),delta_e) - print*,delta_e(:) +! write(*,'(A7,x,100(F16.10,x))')'delta_e',delta_e(:) do k = 1, N_states delta_e_Array(j,k) = delta_e(k) enddo enddo + coef_mrpt = 0.d0 do k = 1, N_states do j = 1, N_det_Ref coef_mrpt(k) += psi_ref_coef(j,k) * hij_array(j) / delta_e_array(j,k) enddo enddo + write(*,'(A7,X,100(F16.10,x))')'coef ',psi_non_ref_coef(i,1) , coef_mrpt(1),psi_non_ref_coef(i,2) , coef_mrpt(2) do k = 1, N_States if(dabs(coef_mrpt(k)) .le.1.d-10)then rho_mrpt(i,k) = 0.d0 exit endif - print*,k,psi_non_ref_coef(i,k) , coef_mrpt(k) if(psi_non_ref_coef(i,k) / coef_mrpt(k) .lt.0d0)then rho_mrpt(i,k) = 1.d0 else rho_mrpt(i,k) = psi_non_ref_coef(i,k) / coef_mrpt(k) endif enddo + print*,'rho',rho_mrpt(i,:) enddo END_PROVIDER diff --git a/plugins/MRPT/print_1h2p.irp.f b/plugins/MRPT/print_1h2p.irp.f index 747e2817..a3500e49 100644 --- a/plugins/MRPT/print_1h2p.irp.f +++ b/plugins/MRPT/print_1h2p.irp.f @@ -2,7 +2,7 @@ program print_1h2p implicit none read_wf = .True. touch read_wf - call routine_2 + call routine end subroutine routine_2 @@ -20,44 +20,20 @@ end subroutine routine implicit none double precision,allocatable :: matrix_1h2p(:,:,:) - allocate (matrix_1h2p(N_det,N_det,N_states)) + double precision :: accu(2) + allocate (matrix_1h2p(N_det_ref,N_det_ref,N_states)) integer :: i,j,istate - do i = 1, N_det - do j = 1, N_det - do istate = 1, N_states - matrix_1h2p(i,j,istate) = 0.d0 + accu = 0.d0 + matrix_1h2p = 0.d0 + call H_apply_mrpt_2p(matrix_1h2p,N_det_ref) + do istate = 1, N_states + do i = 1, N_det + do j = 1, N_det + accu(istate) += matrix_1h2p(i,j,istate) * psi_coef(i,istate) * psi_coef(j,istate) enddo enddo + print*,accu(istate) enddo - if(.False.)then - call give_1h2p_contrib(matrix_1h2p) - double precision :: accu - accu = 0.d0 - do i = 1, N_det - do j = 1, N_det - accu += matrix_1h2p(i,j,1) * psi_coef(i,1) * psi_coef(j,1) - enddo - enddo - print*, 'second order ', accu - endif - - if(.True.)then - do i = 1, N_det - do j = 1, N_det - do istate = 1, N_states - matrix_1h2p(i,j,istate) = 0.d0 - enddo - enddo - enddo - call give_1h2p_new(matrix_1h2p) - accu = 0.d0 - do i = 1, N_det - do j = 1, N_det - accu += matrix_1h2p(i,j,1) * psi_coef(i,1) * psi_coef(j,1) - enddo - enddo - endif - print*, 'third order ', accu deallocate (matrix_1h2p) end diff --git a/plugins/MRPT_Utils/energies_cas.irp.f b/plugins/MRPT_Utils/energies_cas.irp.f index 54e1a3f8..33baeb6a 100644 --- a/plugins/MRPT_Utils/energies_cas.irp.f +++ b/plugins/MRPT_Utils/energies_cas.irp.f @@ -31,7 +31,7 @@ BEGIN_PROVIDER [ double precision, one_creat, (n_act_orb,2,N_states)] double precision :: norm_out(N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) use bitmasks integer :: iorb @@ -42,7 +42,7 @@ BEGIN_PROVIDER [ double precision, one_creat, (n_act_orb,2,N_states)] orb = list_act(iorb) hole_particle = 1 spin_exc = ispin - do i = 1, n_det + do i = 1, n_det_ref do j = 1, n_states psi_in_out_coef(i,j) = psi_ref_coef(i,j) enddo @@ -54,8 +54,8 @@ BEGIN_PROVIDER [ double precision, one_creat, (n_act_orb,2,N_states)] do state_target = 1,N_states call apply_exc_to_psi(orb,hole_particle,spin_exc, & norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) - one_creat(iorb,ispin,state_target) = energy_cas_dyall(state_target) - energies(state_target) + call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) + one_creat(iorb,ispin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) enddo enddo enddo @@ -72,7 +72,7 @@ BEGIN_PROVIDER [ double precision, one_anhil, (n_act_orb,2,N_states)] integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) integer :: iorb integer :: state_target @@ -82,7 +82,7 @@ BEGIN_PROVIDER [ double precision, one_anhil, (n_act_orb,2,N_states)] orb = list_act(iorb) hole_particle = -1 spin_exc = ispin - do i = 1, n_det + do i = 1, n_det_ref do j = 1, n_states psi_in_out_coef(i,j) = psi_ref_coef(i,j) enddo @@ -94,8 +94,8 @@ BEGIN_PROVIDER [ double precision, one_anhil, (n_act_orb,2,N_states)] do state_target = 1, N_states call apply_exc_to_psi(orb,hole_particle,spin_exc, & norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) - one_anhil(iorb,ispin,state_target) = energy_cas_dyall(state_target) - energies(state_target) + call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) + one_anhil(iorb,ispin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) enddo enddo enddo @@ -113,7 +113,7 @@ BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2,N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) integer :: iorb,jorb integer :: state_target @@ -128,7 +128,7 @@ BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2,N_states) orb_j = list_act(jorb) hole_particle_j = 1 spin_exc_j = jspin - do i = 1, n_det + do i = 1, n_det_ref do j = 1, n_states psi_in_out_coef(i,j) = psi_ref_coef(i,j) enddo @@ -142,8 +142,8 @@ BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2,N_states) norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) - two_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) + call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) + two_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) enddo enddo enddo @@ -163,7 +163,7 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2,N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) integer :: iorb,jorb integer :: state_target @@ -179,7 +179,7 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2,N_states) orb_j = list_act(jorb) hole_particle_j = -1 spin_exc_j = jspin - do i = 1, n_det + do i = 1, n_det_ref do j = 1, n_states psi_in_out_coef(i,j) = psi_ref_coef(i,j) enddo @@ -192,8 +192,8 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2,N_states) norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) - two_anhil(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) + call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) + two_anhil(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) enddo enddo enddo @@ -213,7 +213,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2 double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) integer :: iorb,jorb integer :: state_target double precision :: energies(n_states) @@ -227,7 +227,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2 orb_j = list_act(jorb) hole_particle_j = -1 spin_exc_j = jspin - do i = 1, n_det + do i = 1, n_det_ref do j = 1, n_states psi_in_out_coef(i,j) = psi_ref_coef(i,j) enddo @@ -289,7 +289,7 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a orb_k = list_act(korb) hole_particle_k = -1 spin_exc_k = kspin - do i = 1, n_det + do i = 1, n_det_ref do j = 1, n_states psi_in_out_coef(i,j) = psi_ref_coef(i,j) enddo @@ -306,8 +306,8 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) - two_anhil_one_creat(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) + call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) + two_anhil_one_creat(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) enddo enddo enddo @@ -330,7 +330,7 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) integer :: iorb,jorb integer :: korb @@ -351,7 +351,7 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a orb_k = list_act(korb) hole_particle_k = -1 spin_exc_k = kspin - do i = 1, n_det + do i = 1, n_det_ref do j = 1, n_states psi_in_out_coef(i,j) = psi_ref_coef(i,j) enddo @@ -367,8 +367,8 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) - two_creat_one_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) + call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) + two_creat_one_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) enddo enddo enddo @@ -391,7 +391,7 @@ BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2 integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) integer :: iorb,jorb integer :: korb @@ -412,7 +412,7 @@ BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2 orb_k = list_act(korb) hole_particle_k = 1 spin_exc_k = kspin - do i = 1, n_det + do i = 1, n_det_ref do j = 1, n_states psi_in_out_coef(i,j) = psi_ref_coef(i,j) enddo @@ -428,8 +428,8 @@ BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2 norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, & norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) - three_creat(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) + call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) + three_creat(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) enddo enddo enddo @@ -452,7 +452,7 @@ BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2 integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) integer :: iorb,jorb integer :: korb @@ -473,7 +473,7 @@ BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2 orb_k = list_act(korb) hole_particle_k = -1 spin_exc_k = kspin - do i = 1, n_det + do i = 1, n_det_ref do j = 1, n_states psi_in_out_coef(i,j) = psi_ref_coef(i,j) enddo @@ -489,8 +489,8 @@ BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2 norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, & norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) - three_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) + call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) + three_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) enddo enddo enddo @@ -515,7 +515,7 @@ END_PROVIDER integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) integer :: iorb,jorb,i_ok integer :: state_target @@ -541,7 +541,7 @@ END_PROVIDER do state_target =1 , N_states one_anhil_one_creat_inact_virt_norm(iorb,vorb,state_target,ispin) = 0.d0 enddo - do i = 1, n_det + do i = 1, n_det_ref do j = 1, N_int psi_in_out(j,1,i) = psi_ref(j,1,i) psi_in_out(j,2,i) = psi_ref(j,2,i) @@ -616,7 +616,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) integer :: jorb,i_ok,aorb,orb_a integer :: state_target @@ -641,7 +641,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta norm = 0.d0 norm_bis = 0.d0 do ispin = 1,2 - do i = 1, n_det + do i = 1, n_det_ref do j = 1, N_int psi_in_out(j,1,i) = psi_ref(j,1,i) psi_in_out(j,2,i) = psi_ref(j,2,i) @@ -715,7 +715,7 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) integer :: iorb,jorb,i_ok,aorb,orb_a integer :: state_target @@ -740,7 +740,7 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State norm = 0.d0 norm_bis = 0.d0 do ispin = 1,2 - do i = 1, n_det + do i = 1, n_det_ref do j = 1, N_int psi_in_out(j,1,i) = psi_ref(j,1,i) psi_in_out(j,2,i) = psi_ref(j,2,i) @@ -825,7 +825,7 @@ subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from double precision, allocatable :: H_matrix(:,:),eigenvectors(:,:),eigenvalues(:),interact_cas(:,:) double precision, allocatable :: delta_e_det(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states),H_matrix(N_det_ref+1,N_det_ref+1)) + allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states),H_matrix(N_det_ref+1,N_det_ref+1)) allocate (eigenvectors(size(H_matrix,1),N_det_ref+1)) allocate (eigenvalues(N_det_ref+1),interact_cas(N_det_ref,N_det_ref)) allocate (delta_e_det(N_det_ref,N_det_ref)) @@ -854,7 +854,7 @@ subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from - fock_virt_total_spin_trace(orb_v,j) enddo do ispin = 1,2 - do i = 1, n_det + do i = 1, n_det_ref do j = 1, N_int psi_in_out(j,1,i) = psi_ref(j,1,i) psi_in_out(j,2,i) = psi_ref(j,2,i) diff --git a/plugins/MRPT_Utils/mrpt_dress.irp.f b/plugins/MRPT_Utils/mrpt_dress.irp.f index f5e7bd40..eccdae0a 100644 --- a/plugins/MRPT_Utils/mrpt_dress.irp.f +++ b/plugins/MRPT_Utils/mrpt_dress.irp.f @@ -84,14 +84,21 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip do i_state = 1, N_states coef_array(i_state) = psi_ref_coef(index_i,i_state) enddo - if(dabs(hialpha).le.1.d-10)then + integer :: degree_scalar + + call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,index_i),degree_scalar,N_int) + if(dabs(hialpha).le.1.d-20)then delta_e = 1.d+20 else call get_delta_e_dyall(psi_ref(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e) endif + if(degree .ne. 2)then + do i_state = 1, N_states + delta_e(i_state) = 1.d+20 + enddo + endif hij_array(index_i) = hialpha call get_excitation(psi_ref(1,1,index_i),tq(1,1,i_alpha),exc,degree,phase,N_int) -! phase_array(index_i) = phase do i_state = 1,N_states delta_e_inv_array(index_i,i_state) = 1.d0/delta_e(i_state) enddo @@ -103,16 +110,6 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip call omp_set_lock( psi_ref_bis_lock(index_i) ) do j = 1, idx_alpha(0) index_j = idx_alpha(j) -! call get_excitation(psi_ref(1,1,index_i),psi_ref(1,1,index_i),exc,degree,phase,N_int) -! if(index_j.ne.index_i)then -! if(phase_array(index_j) * phase_array(index_i) .ne. phase)then -! print*, phase_array(index_j) , phase_array(index_i) ,phase -! call debug_det(psi_ref(1,1,index_i),N_int) -! call debug_det(psi_ref(1,1,index_j),N_int) -! call debug_det(tq(1,1,i_alpha),N_int) -! stop -! endif -! endif do i_state=1,N_states ! standard dressing first order delta_ij_(index_i,index_j,i_state) += hij_array(index_j) * hij_tmp * delta_e_inv_array(index_j,i_state) diff --git a/plugins/MRPT_Utils/mrpt_utils.irp.f b/plugins/MRPT_Utils/mrpt_utils.irp.f index 31013bb7..cb007199 100644 --- a/plugins/MRPT_Utils/mrpt_utils.irp.f +++ b/plugins/MRPT_Utils/mrpt_utils.irp.f @@ -39,155 +39,141 @@ enddo print*, '1h = ',accu - ! 1p - delta_ij_tmp = 0.d0 - call H_apply_mrpt_1p(delta_ij_tmp,N_det_ref) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det_ref - do j = 1, N_det_ref - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - enddo - second_order_pt_new_1p(i_state) = accu(i_state) - enddo - print*, '1p = ',accu +!! 1p +!delta_ij_tmp = 0.d0 +!call H_apply_mrpt_1p(delta_ij_tmp,N_det_ref) +!accu = 0.d0 +!do i_state = 1, N_states +!do i = 1, N_det_ref +! do j = 1, N_det_ref +! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) +! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) +! enddo +!enddo +!second_order_pt_new_1p(i_state) = accu(i_state) +!enddo +!print*, '1p = ',accu - ! 1h1p - delta_ij_tmp = 0.d0 - call H_apply_mrpt_1h1p(delta_ij_tmp,N_det_ref) - double precision :: e_corr_from_1h1p_singles(N_states) -!call give_singles_and_partial_doubles_1h1p_contrib(delta_ij_tmp,e_corr_from_1h1p_singles) -!call give_1h1p_only_doubles_spin_cross(delta_ij_tmp) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det_ref - do j = 1, N_det_ref - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - enddo - second_order_pt_new_1h1p(i_state) = accu(i_state) - enddo - print*, '1h1p = ',accu +!! 1h1p +!delta_ij_tmp = 0.d0 +!call H_apply_mrpt_1h1p(delta_ij_tmp,N_det_ref) +!double precision :: e_corr_from_1h1p_singles(N_states) +!accu = 0.d0 +!do i_state = 1, N_states +!do i = 1, N_det_ref +! do j = 1, N_det_ref +! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) +! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) +! enddo +!enddo +!second_order_pt_new_1h1p(i_state) = accu(i_state) +!enddo +!print*, '1h1p = ',accu - ! 1h1p third order - if(do_third_order_1h1p)then - delta_ij_tmp = 0.d0 - call give_1h1p_sec_order_singles_contrib(delta_ij_tmp) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det_ref - do j = 1, N_det_ref - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - enddo - second_order_pt_new_1h1p(i_state) = accu(i_state) - enddo - print*, '1h1p(3)',accu - endif +!! 1h1p third order +!if(do_third_order_1h1p)then +! delta_ij_tmp = 0.d0 +! call give_1h1p_sec_order_singles_contrib(delta_ij_tmp) +! accu = 0.d0 +! do i_state = 1, N_states +! do i = 1, N_det_ref +! do j = 1, N_det_ref +! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) +! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) +! enddo +! enddo +! second_order_pt_new_1h1p(i_state) = accu(i_state) +! enddo +! print*, '1h1p(3)',accu +!endif - ! 2h - delta_ij_tmp = 0.d0 - call H_apply_mrpt_2h(delta_ij_tmp,N_det_ref) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det_ref - do j = 1, N_det_ref - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - enddo - second_order_pt_new_2h(i_state) = accu(i_state) - enddo - print*, '2h = ',accu +!! 2h +!delta_ij_tmp = 0.d0 +!call H_apply_mrpt_2h(delta_ij_tmp,N_det_ref) +!accu = 0.d0 +!do i_state = 1, N_states +!do i = 1, N_det_ref +! do j = 1, N_det_ref +! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) +! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) +! enddo +!enddo +!second_order_pt_new_2h(i_state) = accu(i_state) +!enddo +!print*, '2h = ',accu - ! 2p - delta_ij_tmp = 0.d0 - call H_apply_mrpt_2p(delta_ij_tmp,N_det_ref) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det_ref - do j = 1, N_det_ref - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - enddo - second_order_pt_new_2p(i_state) = accu(i_state) - enddo - print*, '2p = ',accu +!! 2p +!delta_ij_tmp = 0.d0 +!call H_apply_mrpt_2p(delta_ij_tmp,N_det_ref) +!accu = 0.d0 +!do i_state = 1, N_states +!do i = 1, N_det_ref +! do j = 1, N_det_ref +! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) +! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) +! enddo +!enddo +!second_order_pt_new_2p(i_state) = accu(i_state) +!enddo +!print*, '2p = ',accu - ! 1h2p - delta_ij_tmp = 0.d0 - call give_1h2p_contrib(delta_ij_tmp) +!! 1h2p +!delta_ij_tmp = 0.d0 +!call give_1h2p_contrib(delta_ij_tmp) !!!!call H_apply_mrpt_1h2p(delta_ij_tmp,N_det_ref) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det_ref - do j = 1, N_det_ref - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - enddo - second_order_pt_new_1h2p(i_state) = accu(i_state) - enddo - print*, '1h2p = ',accu +!accu = 0.d0 +!do i_state = 1, N_states +!do i = 1, N_det_ref +! do j = 1, N_det_ref +! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) +! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) +! enddo +!enddo +!second_order_pt_new_1h2p(i_state) = accu(i_state) +!enddo +!print*, '1h2p = ',accu - ! 2h1p - delta_ij_tmp = 0.d0 - call give_2h1p_contrib(delta_ij_tmp) - !!!!call H_apply_mrpt_2h1p(delta_ij_tmp,N_det_ref) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det_ref - do j = 1, N_det_ref - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - enddo - second_order_pt_new_2h1p(i_state) = accu(i_state) - enddo - print*, '2h1p = ',accu +!! 2h1p +!delta_ij_tmp = 0.d0 +!call give_2h1p_contrib(delta_ij_tmp) +!!!!!call H_apply_mrpt_2h1p(delta_ij_tmp,N_det_ref) +!accu = 0.d0 +!do i_state = 1, N_states +!do i = 1, N_det_ref +! do j = 1, N_det_ref +! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) +! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) +! enddo +!enddo +!second_order_pt_new_2h1p(i_state) = accu(i_state) +!enddo +!print*, '2h1p = ',accu - ! 2h2p - delta_ij_tmp = 0.d0 -!!!!!call H_apply_mrpt_2h2p(delta_ij_tmp,N_det_ref) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det_ref - do j = 1, N_det_ref - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - enddo - second_order_pt_new_2h2p(i_state) = accu(i_state) - enddo - print*, '2h2p = ',accu +!! 2h2p - double precision :: contrib_2h2p(N_states) - call give_2h2p(contrib_2h2p) - do i_state = 1, N_states - do i = 1, N_det_ref - delta_ij(i,i,i_state) += contrib_2h2p(i_state) - enddo - second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state) - enddo - print*, '2h2p = ',contrib_2h2p(1) +!double precision :: contrib_2h2p(N_states) +!call give_2h2p(contrib_2h2p) +!do i_state = 1, N_states +! do i = 1, N_det_ref +! delta_ij(i,i,i_state) += contrib_2h2p(i_state) +! enddo +!second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state) +!enddo +!print*, '2h2p = ',contrib_2h2p(:) ! total - accu = 0.d0 + accu = 0.d0 do i_state = 1, N_states - do i = 1, N_det_ref -! write(*,'(1000(F16.10,x))')delta_ij(i,:,:) - do j = i_state, N_det_ref - accu(i_state) += delta_ij(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) + print*,'state ',i_state + do i = 1, N_det_ref + write(*,'(1000(F16.10,x))')delta_ij(i,:,i_state) + do j = i , N_det_ref + accu(i_state) += delta_ij(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) + enddo enddo - enddo - second_order_pt_new(i_state) = accu(i_state) - print*, 'total= ',accu(i_state) + second_order_pt_new(i_state) = accu(i_state) + print*, 'total= ',accu(i_state) enddo @@ -217,7 +203,7 @@ END_PROVIDER double precision :: hij do i_state = 1, N_states do i = 1,N_det_ref - do j = i,N_det_ref + do j = 1,N_det_ref call i_h_j(psi_ref(1,1,j),psi_ref(1,1,i),N_int,hij) Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) = hij & + 0.5d0 * ( delta_ij(j,i,i_state) + delta_ij(i,j,i_state) ) @@ -284,9 +270,9 @@ END_PROVIDER do j = 1, N_det_ref hmatrix_tmp(j,i) = Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) enddo +! print*,i,hmatrix_tmp(i,i)+nuclear_repulsion enddo - call lapack_diag(eigenvalues,eigenvectors, & - Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det_ref,N_det_ref) + call lapack_diag(eigenvalues,eigenvectors,hmatrix_tmp,N_det_ref,N_det_ref) write(*,'(A86)')'Looking for the most overlapping state within all eigenvectors of the dressed matrix' print*,'' print*,'Calculating the overlap for ...' @@ -303,7 +289,10 @@ END_PROVIDER enddo print*,'' print*,'Sorting the eigenvectors per overlap' - call dsort(overlap,iorder,n_states) + call dsort(overlap,iorder,n_det_ref) + do j = 1, N_det_ref + print*,overlap(j),iorder(j) + enddo print*,'' print*,'The most overlapping state is the ',iorder(1) print*,'with the overlap of ',dabs(overlap(1)) diff --git a/plugins/MRPT_Utils/psi_active_prov.irp.f b/plugins/MRPT_Utils/psi_active_prov.irp.f index 33cb5d5b..e3b0986a 100644 --- a/plugins/MRPT_Utils/psi_active_prov.irp.f +++ b/plugins/MRPT_Utils/psi_active_prov.irp.f @@ -180,7 +180,7 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) double precision :: delta_e_inactive(N_states) - integer :: i_hole_inact + integer :: i_hole_inact, list_holes_inact(n_inact_orb,2) call get_excitation_degree(det_1,det_2,degree,N_int) if(degree>2)then @@ -190,8 +190,13 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) call give_holes_in_inactive_space(det_2,n_holes_spin,n_holes,holes_list) delta_e_inactive = 0.d0 + integer :: n_holes_total + n_holes_total = 0 do i = 1, n_holes_spin(1) i_hole_inact = holes_list(i,1) + n_holes_total +=1 + list_holes_inact(n_holes_total,1) = i_hole_inact + list_holes_inact(n_holes_total,2) = 1 do i_state = 1, N_states delta_e_inactive += fock_core_inactive_total_spin_trace(i_hole_inact,i_state) enddo @@ -199,6 +204,9 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) do i = 1, n_holes_spin(2) i_hole_inact = holes_list(i,2) + n_holes_total +=1 + list_holes_inact(n_holes_total,1) = i_hole_inact + list_holes_inact(n_holes_total,2) = 2 do i_state = 1, N_states delta_e_inactive(i_state) += fock_core_inactive_total_spin_trace(i_hole_inact,i_state) enddo @@ -370,15 +378,41 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) enddo else if (n_holes_act == 1 .and. n_particles_act == 2) then + ! First find the particle that has been added from the inactive + ! + integer :: spin_hole_inact, spin_hole_part_act + spin_hole_inact = list_holes_inact(1,2) +! spin_hole_part_act = + if(jspin == spin_hole_inact )then + kspin = spin_hole_part_act + ispin = spin_hole_part_act + else + jspin = spin_hole_part_act + ispin = spin_hole_part_act + endif + ! by convention, you first make a movement in the cas ! first hole - ispin = hole_list_practical(1,1) - i_hole_act = hole_list_practical(2,1) + i_hole_act = hole_list_practical(2,1) + jspin = spin_hole_inact ! first particle - jspin = particle_list_practical(1,1) i_particle_act = particle_list_practical(2,1) ! second particle - kspin = particle_list_practical(1,2) j_particle_act = particle_list_practical(2,2) + call get_excitation_degree(det_1,det_2,degree,N_int) + if(degree == 2)then + print*, '' + call debug_det(det_1,N_int) + call debug_det(det_2,N_int) + call get_excitation(det_1,det_2,exc,degree,phase,N_int) + call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) + print*, s1,h1,p1 + print*, s2,h2,p2 + print*, '---' + print*, ispin, i_hole_act + print*, jspin, i_particle_act + print*, kspin, j_particle_act + pause + endif do i_state = 1, N_states delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,jspin,kspin,ispin,i_state) diff --git a/plugins/Perturbation/pt2_new.irp.f b/plugins/MRPT_Utils/pt2_new.irp.f similarity index 100% rename from plugins/Perturbation/pt2_new.irp.f rename to plugins/MRPT_Utils/pt2_new.irp.f diff --git a/plugins/Perturbation/NEEDED_CHILDREN_MODULES b/plugins/Perturbation/NEEDED_CHILDREN_MODULES index 25b89c5f..f7999340 100644 --- a/plugins/Perturbation/NEEDED_CHILDREN_MODULES +++ b/plugins/Perturbation/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Determinants Properties Hartree_Fock Davidson MRPT_Utils +Determinants Properties Hartree_Fock Davidson diff --git a/plugins/Perturbation/pt2_equations.irp.f b/plugins/Perturbation/pt2_equations.irp.f index b29e130f..5839c20c 100644 --- a/plugins/Perturbation/pt2_equations.irp.f +++ b/plugins/Perturbation/pt2_equations.irp.f @@ -46,36 +46,6 @@ subroutine pt2_epstein_nesbet ($arguments) end -subroutine pt2_decontracted ($arguments) - use bitmasks - implicit none - $declarations - - BEGIN_DOC - END_DOC - - integer :: i,j - double precision :: diag_H_mat_elem_fock, h - double precision :: i_H_psi_array(N_st) - double precision :: coef_pert - PROVIDE selection_criterion - - ASSERT (Nint == N_int) - ASSERT (Nint > 0) - !call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array) - call i_H_psi_pert_new_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array,coef_pert) - H_pert_diag = 0.d0 - - - c_pert(1) = coef_pert - e_2_pert(1) = coef_pert * i_H_psi_array(1) -! print*,coef_pert,i_H_psi_array(1) - -end - - - - subroutine pt2_epstein_nesbet_2x2 ($arguments) use bitmasks implicit none From a946fc615b5304a2e59b45e6180636b095b4bb3b Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Tue, 29 Nov 2016 16:48:24 +0100 Subject: [PATCH 11/64] Beginning to merge MRCC and MRPT --- plugins/MRCC_Utils/mrcc_utils.irp.f | 11 +- plugins/MRPT_Utils/H_apply.irp.f | 2 + plugins/MRPT_Utils/energies_cas.irp.f | 88 ++++-- plugins/MRPT_Utils/mrpt_dress.irp.f | 38 ++- plugins/MRPT_Utils/mrpt_utils.irp.f | 225 +++++++------ plugins/MRPT_Utils/psi_active_prov.irp.f | 385 ++++++++++++++++++++--- 6 files changed, 549 insertions(+), 200 deletions(-) diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index 92425eb0..9cf0330b 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -634,8 +634,11 @@ END_PROVIDER integer :: i, j, k double precision :: coef_mrpt(N_States),coef_array(N_states),hij,delta_e(N_states) double precision :: hij_array(N_det_Ref),delta_e_array(N_det_ref,N_states) + integer :: number_of_holes, number_of_particles,nh,np do i = 1, N_det_non_ref print*,'i',i + nh = number_of_holes(psi_non_ref(1,1,i)) + np = number_of_particles(psi_non_ref(1,1,i)) do j = 1, N_det_ref do k = 1, N_States coef_array(k) = psi_ref_coef(j,k) @@ -653,7 +656,9 @@ END_PROVIDER coef_mrpt(k) += psi_ref_coef(j,k) * hij_array(j) / delta_e_array(j,k) enddo enddo + write(*,'(A7,X,100(F16.10,x))')'coef ',psi_non_ref_coef(i,1) , coef_mrpt(1),psi_non_ref_coef(i,2) , coef_mrpt(2) + print*, nh,np do k = 1, N_States if(dabs(coef_mrpt(k)) .le.1.d-10)then rho_mrpt(i,k) = 0.d0 @@ -666,6 +671,7 @@ END_PROVIDER endif enddo print*,'rho',rho_mrpt(i,:) + write(33,*)i,rho_mrpt(i,:) enddo END_PROVIDER @@ -1011,7 +1017,7 @@ END_PROVIDER double precision function get_dij_index(II, i, s, Nint) integer, intent(in) :: II, i, s, Nint double precision, external :: get_dij - double precision :: HIi, phase + double precision :: HIi, phase,delta_e_final(N_states) if(lambda_type == 0) then call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int) @@ -1026,7 +1032,8 @@ double precision function get_dij_index(II, i, s, Nint) get_dij_index = get_dij_index else if(lambda_type == 3) then call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi) - get_dij_index = HIi * rho_mrpt(i, s) + call get_delta_e_dyall_fast(psi_ref(1,1,II),psi_non_ref(1,1,i),delta_e_final) + get_dij_index = HIi * rho_mrpt(i, s) / delta_e_final(s) end if end function diff --git a/plugins/MRPT_Utils/H_apply.irp.f b/plugins/MRPT_Utils/H_apply.irp.f index 6f17ab05..56f8a0c7 100644 --- a/plugins/MRPT_Utils/H_apply.irp.f +++ b/plugins/MRPT_Utils/H_apply.irp.f @@ -23,6 +23,7 @@ print s s = H_apply("mrpt_1h") s.filter_only_1h() +s.unset_skip() s.data["parameters"] = ", delta_ij_, Ndet" s.data["declarations"] += """ integer, intent(in) :: Ndet @@ -63,6 +64,7 @@ print s s = H_apply("mrpt_1h1p") s.filter_only_1h1p() +s.unset_skip() s.data["parameters"] = ", delta_ij_, Ndet" s.data["declarations"] += """ integer, intent(in) :: Ndet diff --git a/plugins/MRPT_Utils/energies_cas.irp.f b/plugins/MRPT_Utils/energies_cas.irp.f index 33baeb6a..02ff8302 100644 --- a/plugins/MRPT_Utils/energies_cas.irp.f +++ b/plugins/MRPT_Utils/energies_cas.irp.f @@ -188,12 +188,14 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2,N_states) psi_in_out(j,2,i) = psi_active(j,2,i) enddo enddo - call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) - two_anhil(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) + do state_target = 1 , N_states + call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) + two_anhil(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) + enddo enddo enddo enddo @@ -319,7 +321,7 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a END_PROVIDER -BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)] +BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_act_orb,N_states)] implicit none integer :: i,j integer :: ispin,jspin,kspin @@ -336,45 +338,69 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a integer :: korb integer :: state_target double precision :: energies(n_states) + double precision :: norm_spins(2,2,N_states), energies_spins(2,2,N_states) + double precision :: thresh_norm + thresh_norm = 1.d-10 do iorb = 1,n_act_orb - do ispin = 1,2 orb_i = list_act(iorb) hole_particle_i = 1 - spin_exc_i = ispin do jorb = 1, n_act_orb - do jspin = 1,2 orb_j = list_act(jorb) hole_particle_j = 1 - spin_exc_j = jspin do korb = 1, n_act_orb - do kspin = 1,2 orb_k = list_act(korb) hole_particle_k = -1 - spin_exc_k = kspin - do i = 1, n_det_ref - do j = 1, n_states - psi_in_out_coef(i,j) = psi_ref_coef(i,j) - enddo - do j = 1, N_int - psi_in_out(j,1,i) = psi_active(j,1,i) - psi_in_out(j,2,i) = psi_active(j,2,i) + + ! loop on the spins + ! By definition, orb_i is the particle of spin ispin + ! a^+_{ispin , orb_i} + do ispin = 1, 2 + do jspin = 1, 2 + ! By definition, orb_j and orb_k are the couple of particle/hole of spin jspin + ! a^+_{jspin , orb_j} a_{jspin , orb_k} + ! norm_spins(ispin,jspin) :: norm of the wave function a^+_{ispin , orb_i} a^+_{jspin , orb_j} a_{jspin , orb_k} | Psi > + ! energies_spins(ispin,jspin) :: Dyall energu of the wave function a^+_{ispin , orb_i} a^+_{jspin , orb_j} a_{jspin , orb_k} | Psi > + do i = 1, n_det_ref + do j = 1, n_states + psi_in_out_coef(i,j) = psi_ref_coef(i,j) + enddo + do j = 1, N_int + psi_in_out(j,1,i) = psi_active(j,1,i) + psi_in_out(j,2,i) = psi_active(j,2,i) + enddo + enddo + do state_target = 1, N_states + ! hole :: hole_particle_k, jspin + call apply_exc_to_psi(orb_k,hole_particle_k,jspin, & + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + call apply_exc_to_psi(orb_j,hole_particle_j,jspin, & + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + call apply_exc_to_psi(orb_i,hole_particle_i,ispin, & + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + if(dabs(norm_out(state_target)).lt.thresh_norm)then + norm_spins(ispin,jspin,state_target) = 0.d0 + else + norm_spins(ispin,jspin,state_target) = 1.d0 + endif + call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) + energies_spins(ispin,jspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) + enddo enddo enddo + integer :: icount + ! averaging over all possible spin permutations with Heaviside norm do state_target = 1, N_states - call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) - two_creat_one_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) + icount = 0 + do jspin = 1, 2 + do ispin = 1, 2 + icount += 1 + two_creat_one_anhil(iorb,jorb,korb,state_target) = energies_spins(ispin,jspin,state_target) * norm_spins(ispin,jspin,state_target) + enddo + enddo + two_creat_one_anhil(iorb,jorb,korb,state_target) = two_creat_one_anhil(iorb,jorb,korb,state_target) / dble(icount) enddo - enddo enddo - enddo enddo - enddo enddo deallocate(psi_in_out,psi_in_out_coef) diff --git a/plugins/MRPT_Utils/mrpt_dress.irp.f b/plugins/MRPT_Utils/mrpt_dress.irp.f index eccdae0a..c50e4221 100644 --- a/plugins/MRPT_Utils/mrpt_dress.irp.f +++ b/plugins/MRPT_Utils/mrpt_dress.irp.f @@ -48,18 +48,18 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip integer :: exc(0:2,2,2),degree - leng = max(N_det_ref, N_det_ref) + leng = max(N_det_generators, N_det_generators) allocate(miniList(Nint, 2, leng), idx_miniList(leng)) !create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint) - call create_minilist_find_previous(key_mask, psi_ref, miniList, i_generator-1, N_miniList, fullMatch, Nint) + call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint) if(fullMatch) then return end if - call find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist) + call find_connections_previous(n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist) if(N_tq > 0) then call create_minilist(key_mask, psi_ref, miniList, idx_miniList, N_det_ref, N_minilist, Nint) @@ -88,17 +88,28 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,index_i),degree_scalar,N_int) if(dabs(hialpha).le.1.d-20)then - delta_e = 1.d+20 - else - call get_delta_e_dyall(psi_ref(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e) - endif - if(degree .ne. 2)then do i_state = 1, N_states delta_e(i_state) = 1.d+20 enddo + else + call get_delta_e_dyall(psi_ref(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e) + do i_state = 1, N_states + if(isnan(delta_e(i_state)))then + print*, 'i_state',i_state + call debug_det(psi_ref(1,1,index_i),N_int) + call debug_det(tq(1,1,i_alpha),N_int) + print*, delta_e(:) + stop + endif + enddo endif +! if(degree_scalar .ne. 1)then +! do i_state = 1, N_states +! delta_e(i_state) = 1.d+20 +! enddo +! endif hij_array(index_i) = hialpha - call get_excitation(psi_ref(1,1,index_i),tq(1,1,i_alpha),exc,degree,phase,N_int) +! call get_excitation(psi_ref(1,1,index_i),tq(1,1,i_alpha),exc,degree,phase,N_int) do i_state = 1,N_states delta_e_inv_array(index_i,i_state) = 1.d0/delta_e(i_state) enddo @@ -134,12 +145,12 @@ end END_PROVIDER -subroutine find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList) +subroutine find_connections_previous(n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList) use bitmasks implicit none - integer, intent(in) :: i_generator,n_selected, Nint + integer, intent(in) :: n_selected, Nint integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected) integer :: i,j,k,m @@ -180,8 +191,3 @@ subroutine find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N end - - - - - diff --git a/plugins/MRPT_Utils/mrpt_utils.irp.f b/plugins/MRPT_Utils/mrpt_utils.irp.f index cb007199..39cf46db 100644 --- a/plugins/MRPT_Utils/mrpt_utils.irp.f +++ b/plugins/MRPT_Utils/mrpt_utils.irp.f @@ -39,127 +39,126 @@ enddo print*, '1h = ',accu -!! 1p -!delta_ij_tmp = 0.d0 -!call H_apply_mrpt_1p(delta_ij_tmp,N_det_ref) -!accu = 0.d0 -!do i_state = 1, N_states -!do i = 1, N_det_ref -! do j = 1, N_det_ref -! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) -! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) -! enddo -!enddo -!second_order_pt_new_1p(i_state) = accu(i_state) -!enddo -!print*, '1p = ',accu + ! 1p + delta_ij_tmp = 0.d0 + call H_apply_mrpt_1p(delta_ij_tmp,N_det_ref) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det_ref + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo + enddo + second_order_pt_new_1p(i_state) = accu(i_state) + enddo + print*, '1p = ',accu -!! 1h1p -!delta_ij_tmp = 0.d0 -!call H_apply_mrpt_1h1p(delta_ij_tmp,N_det_ref) -!double precision :: e_corr_from_1h1p_singles(N_states) -!accu = 0.d0 -!do i_state = 1, N_states -!do i = 1, N_det_ref -! do j = 1, N_det_ref -! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) -! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) -! enddo -!enddo -!second_order_pt_new_1h1p(i_state) = accu(i_state) -!enddo -!print*, '1h1p = ',accu + ! 1h1p + delta_ij_tmp = 0.d0 + call H_apply_mrpt_1h1p(delta_ij_tmp,N_det_ref) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det_ref + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo + enddo + second_order_pt_new_1h1p(i_state) = accu(i_state) + enddo + print*, '1h1p = ',accu -!! 1h1p third order -!if(do_third_order_1h1p)then -! delta_ij_tmp = 0.d0 -! call give_1h1p_sec_order_singles_contrib(delta_ij_tmp) -! accu = 0.d0 -! do i_state = 1, N_states -! do i = 1, N_det_ref -! do j = 1, N_det_ref -! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) -! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) -! enddo -! enddo -! second_order_pt_new_1h1p(i_state) = accu(i_state) -! enddo -! print*, '1h1p(3)',accu -!endif + ! 1h1p third order + if(do_third_order_1h1p)then + delta_ij_tmp = 0.d0 + call give_1h1p_sec_order_singles_contrib(delta_ij_tmp) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det_ref + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo + enddo + second_order_pt_new_1h1p(i_state) = accu(i_state) + enddo + print*, '1h1p(3)',accu + endif -!! 2h -!delta_ij_tmp = 0.d0 -!call H_apply_mrpt_2h(delta_ij_tmp,N_det_ref) -!accu = 0.d0 -!do i_state = 1, N_states -!do i = 1, N_det_ref -! do j = 1, N_det_ref -! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) -! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) -! enddo -!enddo -!second_order_pt_new_2h(i_state) = accu(i_state) -!enddo -!print*, '2h = ',accu + ! 2h + delta_ij_tmp = 0.d0 + call H_apply_mrpt_2h(delta_ij_tmp,N_det_ref) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det_ref + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo + enddo + second_order_pt_new_2h(i_state) = accu(i_state) + enddo + print*, '2h = ',accu -!! 2p -!delta_ij_tmp = 0.d0 -!call H_apply_mrpt_2p(delta_ij_tmp,N_det_ref) -!accu = 0.d0 -!do i_state = 1, N_states -!do i = 1, N_det_ref -! do j = 1, N_det_ref -! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) -! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) -! enddo -!enddo -!second_order_pt_new_2p(i_state) = accu(i_state) -!enddo -!print*, '2p = ',accu + ! 2p + delta_ij_tmp = 0.d0 + call H_apply_mrpt_2p(delta_ij_tmp,N_det_ref) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det_ref + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo + enddo + second_order_pt_new_2p(i_state) = accu(i_state) + enddo + print*, '2p = ',accu -!! 1h2p -!delta_ij_tmp = 0.d0 -!call give_1h2p_contrib(delta_ij_tmp) -!!!!call H_apply_mrpt_1h2p(delta_ij_tmp,N_det_ref) -!accu = 0.d0 -!do i_state = 1, N_states -!do i = 1, N_det_ref -! do j = 1, N_det_ref -! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) -! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) -! enddo -!enddo -!second_order_pt_new_1h2p(i_state) = accu(i_state) -!enddo -!print*, '1h2p = ',accu + ! 1h2p + delta_ij_tmp = 0.d0 + call give_1h2p_contrib(delta_ij_tmp) + !!!call H_apply_mrpt_1h2p(delta_ij_tmp,N_det_ref) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det_ref + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo + enddo + second_order_pt_new_1h2p(i_state) = accu(i_state) + enddo + print*, '1h2p = ',accu -!! 2h1p -!delta_ij_tmp = 0.d0 -!call give_2h1p_contrib(delta_ij_tmp) -!!!!!call H_apply_mrpt_2h1p(delta_ij_tmp,N_det_ref) -!accu = 0.d0 -!do i_state = 1, N_states -!do i = 1, N_det_ref -! do j = 1, N_det_ref -! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) -! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) -! enddo -!enddo -!second_order_pt_new_2h1p(i_state) = accu(i_state) -!enddo -!print*, '2h1p = ',accu + ! 2h1p + delta_ij_tmp = 0.d0 + call give_2h1p_contrib(delta_ij_tmp) + !!!!call H_apply_mrpt_2h1p(delta_ij_tmp,N_det_ref) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det_ref + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo + enddo + second_order_pt_new_2h1p(i_state) = accu(i_state) + enddo + print*, '2h1p = ',accu -!! 2h2p + ! 2h2p -!double precision :: contrib_2h2p(N_states) -!call give_2h2p(contrib_2h2p) -!do i_state = 1, N_states -! do i = 1, N_det_ref -! delta_ij(i,i,i_state) += contrib_2h2p(i_state) -! enddo -!second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state) -!enddo -!print*, '2h2p = ',contrib_2h2p(:) + double precision :: contrib_2h2p(N_states) + call give_2h2p(contrib_2h2p) + do i_state = 1, N_states + do i = 1, N_det_ref + delta_ij(i,i,i_state) += contrib_2h2p(i_state) + enddo + second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state) + enddo + print*, '2h2p = ',contrib_2h2p(:) ! total diff --git a/plugins/MRPT_Utils/psi_active_prov.irp.f b/plugins/MRPT_Utils/psi_active_prov.irp.f index e3b0986a..55e8aefb 100644 --- a/plugins/MRPT_Utils/psi_active_prov.irp.f +++ b/plugins/MRPT_Utils/psi_active_prov.irp.f @@ -9,10 +9,10 @@ BEGIN_PROVIDER [integer(bit_kind), psi_active, (N_int,2,psi_det_size)] integer :: i,j,k,l provide cas_bitmask !print*, 'psi_active ' - do i = 1, N_det + do i = 1, N_det_ref do j = 1, N_int - psi_active(j,1,i) = iand(psi_det(j,1,i),cas_bitmask(j,1,1)) - psi_active(j,2,i) = iand(psi_det(j,2,i),cas_bitmask(j,1,1)) + psi_active(j,1,i) = iand(psi_ref(j,1,i),cas_bitmask(j,1,1)) + psi_active(j,2,i) = iand(psi_ref(j,2,i),cas_bitmask(j,1,1)) enddo enddo END_PROVIDER @@ -184,7 +184,9 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) call get_excitation_degree(det_1,det_2,degree,N_int) if(degree>2)then - delta_e_final = -1.d+10 + do i_state = 1, N_States + delta_e_final(i_state) = -1.d+10 + enddo return endif @@ -198,7 +200,7 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) list_holes_inact(n_holes_total,1) = i_hole_inact list_holes_inact(n_holes_total,2) = 1 do i_state = 1, N_states - delta_e_inactive += fock_core_inactive_total_spin_trace(i_hole_inact,i_state) + delta_e_inactive(i_state) += fock_core_inactive_total_spin_trace(i_hole_inact,i_state) enddo enddo @@ -223,14 +225,14 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) do i = 1, n_particles_spin(1) i_part_virt = particles_list(i,1) do i_state = 1, N_states - delta_e_virt += fock_virt_total_spin_trace(i_part_virt,i_state) + delta_e_virt(i_state) += fock_virt_total_spin_trace(i_part_virt,i_state) enddo enddo do i = 1, n_particles_spin(2) i_part_virt = particles_list(i,2) do i_state = 1, N_states - delta_e_virt += fock_virt_total_spin_trace(i_part_virt,i_state) + delta_e_virt(i_state) += fock_virt_total_spin_trace(i_part_virt,i_state) enddo enddo @@ -382,40 +384,27 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) ! integer :: spin_hole_inact, spin_hole_part_act spin_hole_inact = list_holes_inact(1,2) -! spin_hole_part_act = - if(jspin == spin_hole_inact )then - kspin = spin_hole_part_act - ispin = spin_hole_part_act - else - jspin = spin_hole_part_act - ispin = spin_hole_part_act - endif - ! by convention, you first make a movement in the cas - ! first hole + +! ! by convention, you first make a movement in the cas +! ! first hole i_hole_act = hole_list_practical(2,1) - jspin = spin_hole_inact - ! first particle - i_particle_act = particle_list_practical(2,1) - ! second particle - j_particle_act = particle_list_practical(2,2) - call get_excitation_degree(det_1,det_2,degree,N_int) - if(degree == 2)then - print*, '' - call debug_det(det_1,N_int) - call debug_det(det_2,N_int) - call get_excitation(det_1,det_2,exc,degree,phase,N_int) - call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) - print*, s1,h1,p1 - print*, s2,h2,p2 - print*, '---' - print*, ispin, i_hole_act - print*, jspin, i_particle_act - print*, kspin, j_particle_act - pause + if(particle_list_practical(1,1) == spin_hole_inact)then +! ! first particle + i_particle_act = particle_list_practical(2,2) +! ! second particle + j_particle_act = particle_list_practical(1,2) + else if (particle_list_practical(1,2) == spin_hole_inact)then +! ! first particle + i_particle_act = particle_list_practical(1,2) +! ! second particle + j_particle_act = particle_list_practical(2,2) + else + print*, 'pb in n_holes_act == 1 .and. n_particles_act == 2 !!' + stop endif do i_state = 1, N_states - delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,jspin,kspin,ispin,i_state) + delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,i_state) enddo else if (n_holes_act == 3 .and. n_particles_act == 0) then @@ -464,7 +453,9 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) enddo endif else if (n_holes_act .ge. 2 .and. n_particles_act .ge.2) then - delta_e_act = -10000000.d0 + do i = 1, N_states + delta_e_act(i_state) = -10000000.d0 + enddo endif !print*, 'one_anhil_spin_trace' @@ -478,3 +469,321 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) end + +subroutine get_delta_e_dyall_fast(det_1,det_2,delta_e_final) + BEGIN_DOC + ! routine that returns the delta_e with the Moller Plesset and Dyall operators + ! + ! with det_1 being a determinant from the cas, and det_2 being a perturber + ! + ! Delta_e(det_1,det_2) = sum (hole) epsilon(hole) + sum(part) espilon(part) + delta_e(act) + ! + ! where hole is necessary in the inactive, part necessary in the virtuals + ! + ! and delta_e(act) is obtained from the contracted application of the excitation + ! + ! operator in the active space that lead from det_1 to det_2 + END_DOC + implicit none + use bitmasks + double precision, intent(out) :: delta_e_final(N_states) + integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2) + integer :: i,j,k,l + integer :: i_state + + integer :: n_holes_spin(2) + integer :: n_holes + integer :: holes_list(N_int*bit_kind_size,2) + + + double precision :: delta_e_inactive(N_states) + integer :: i_hole_inact, list_holes_inact(n_inact_orb,2) + + call get_excitation_degree(det_1,det_2,degree,N_int) + if(degree>2)then + do i_state = 1, N_States + delta_e_final(i_state) = -1.d+10 + enddo + return + endif + + call give_holes_in_inactive_space(det_2,n_holes_spin,n_holes,holes_list) + delta_e_inactive = 0.d0 + integer :: n_holes_total + n_holes_total = 0 + do i = 1, n_holes_spin(1) + i_hole_inact = holes_list(i,1) + n_holes_total +=1 + list_holes_inact(n_holes_total,1) = i_hole_inact + list_holes_inact(n_holes_total,2) = 1 + do i_state = 1, N_states + delta_e_inactive(i_state) += fock_core_inactive_total_spin_trace(i_hole_inact,i_state) + enddo + enddo + + do i = 1, n_holes_spin(2) + i_hole_inact = holes_list(i,2) + n_holes_total +=1 + list_holes_inact(n_holes_total,1) = i_hole_inact + list_holes_inact(n_holes_total,2) = 2 + do i_state = 1, N_states + delta_e_inactive(i_state) += fock_core_inactive_total_spin_trace(i_hole_inact,i_state) + enddo + enddo + + double precision :: delta_e_virt(N_states) + integer :: i_part_virt + integer :: n_particles_spin(2) + integer :: n_particles + integer :: particles_list(N_int*bit_kind_size,2) + + call give_particles_in_virt_space(det_2,n_particles_spin,n_particles,particles_list) + delta_e_virt = 0.d0 + do i = 1, n_particles_spin(1) + i_part_virt = particles_list(i,1) + do i_state = 1, N_states + delta_e_virt(i_state) += fock_virt_total_spin_trace(i_part_virt,i_state) + enddo + enddo + + do i = 1, n_particles_spin(2) + i_part_virt = particles_list(i,2) + do i_state = 1, N_states + delta_e_virt(i_state) += fock_virt_total_spin_trace(i_part_virt,i_state) + enddo + enddo + + + integer :: n_holes_spin_act(2),n_particles_spin_act(2) + integer :: n_holes_act,n_particles_act + integer :: holes_active_list(2*n_act_orb,2) + integer :: holes_active_list_spin_traced(4*n_act_orb) + integer :: particles_active_list(2*n_act_orb,2) + integer :: particles_active_list_spin_traced(4*n_act_orb) + double precision :: delta_e_act(N_states) + delta_e_act = 0.d0 + call give_holes_and_particles_in_active_space(det_1,det_2,n_holes_spin_act,n_particles_spin_act, & + n_holes_act,n_particles_act,holes_active_list,particles_active_list) + integer :: icount,icountbis + integer :: hole_list_practical(2,elec_num_tab(1)+elec_num_tab(2)), particle_list_practical(2,elec_num_tab(1)+elec_num_tab(2)) + icount = 0 + icountbis = 0 + do i = 1, n_holes_spin_act(1) + icount += 1 + icountbis += 1 + hole_list_practical(1,icountbis) = 1 + hole_list_practical(2,icountbis) = holes_active_list(i,1) + holes_active_list_spin_traced(icount) = holes_active_list(i,1) + enddo + do i = 1, n_holes_spin_act(2) + icount += 1 + icountbis += 1 + hole_list_practical(1,icountbis) = 2 + hole_list_practical(2,icountbis) = holes_active_list(i,2) + holes_active_list_spin_traced(icount) = holes_active_list(i,2) + enddo + if(icount .ne. n_holes_act) then + print*,'' + print*, icount, n_holes_act + print * , 'pb in holes_active_list_spin_traced !!' + stop + endif + + icount = 0 + icountbis = 0 + do i = 1, n_particles_spin_act(1) + icount += 1 + icountbis += 1 + particle_list_practical(1,icountbis) = 1 + particle_list_practical(2,icountbis) = particles_active_list(i,1) + particles_active_list_spin_traced(icount) = particles_active_list(i,1) + enddo + do i = 1, n_particles_spin_act(2) + icount += 1 + icountbis += 1 + particle_list_practical(1,icountbis) = 2 + particle_list_practical(2,icountbis) = particles_active_list(i,2) + particles_active_list_spin_traced(icount) = particles_active_list(i,2) + enddo + if(icount .ne. n_particles_act) then + print*, icount, n_particles_act + print * , 'pb in particles_active_list_spin_traced !!' + stop + endif + + + integer :: i_hole_act, j_hole_act, k_hole_act + integer :: i_particle_act, j_particle_act, k_particle_act + + + integer :: ispin,jspin,kspin + if (n_holes_act == 0 .and. n_particles_act == 1) then + ispin = particle_list_practical(1,1) + i_particle_act = particle_list_practical(2,1) + call get_excitation_degree(det_1,det_2,degree,N_int) + if(degree == 1)then + call get_excitation(det_1,det_2,exc,degree,phase,N_int) + call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) + i_hole = list_inact_reverse(h1) + i_part = list_act_reverse(p1) + do i_state = 1, N_states + delta_e_act(i_state) += one_anhil_inact(i_hole,i_part,i_state) + enddo + else if (degree == 2)then + do i_state = 1, N_states + delta_e_act(i_state) += one_creat(i_particle_act,ispin,i_state) + enddo + endif + + else if (n_holes_act == 1 .and. n_particles_act == 0) then + ispin = hole_list_practical(1,1) + i_hole_act = hole_list_practical(2,1) + call get_excitation_degree(det_1,det_2,degree,N_int) + if(degree == 1)then + call get_excitation(det_1,det_2,exc,degree,phase,N_int) + call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) + i_hole = list_act_reverse(h1) + i_part = list_virt_reverse(p1) + do i_state = 1, N_states + delta_e_act(i_state) += one_creat_virt(i_hole,i_part,i_state) + enddo + else if (degree == 2)then + do i_state = 1, N_states + delta_e_act(i_state) += one_anhil(i_hole_act , ispin,i_state) + enddo + endif + + else if (n_holes_act == 1 .and. n_particles_act == 1) then + ! first hole + ispin = hole_list_practical(1,1) + i_hole_act = hole_list_practical(2,1) + ! first particle + jspin = particle_list_practical(1,1) + i_particle_act = particle_list_practical(2,1) + do i_state = 1, N_states + delta_e_act(i_state) += one_anhil_one_creat(i_particle_act,i_hole_act,jspin,ispin,i_state) + enddo + + else if (n_holes_act == 2 .and. n_particles_act == 0) then + ispin = hole_list_practical(1,1) + i_hole_act = hole_list_practical(2,1) + jspin = hole_list_practical(1,2) + j_hole_act = hole_list_practical(2,2) + do i_state = 1, N_states + delta_e_act(i_state) += two_anhil(i_hole_act,j_hole_act,ispin,jspin,i_state) + enddo + + else if (n_holes_act == 0 .and. n_particles_act == 2) then + ispin = particle_list_practical(1,1) + i_particle_act = particle_list_practical(2,1) + jspin = particle_list_practical(1,2) + j_particle_act = particle_list_practical(2,2) + do i_state = 1, N_states + delta_e_act(i_state) += two_creat(i_particle_act,j_particle_act,ispin,jspin,i_state) + enddo + + else if (n_holes_act == 2 .and. n_particles_act == 1) then + ! first hole + ispin = hole_list_practical(1,1) + i_hole_act = hole_list_practical(2,1) + ! second hole + jspin = hole_list_practical(1,2) + j_hole_act = hole_list_practical(2,2) + ! first particle + kspin = particle_list_practical(1,1) + i_particle_act = particle_list_practical(2,1) + do i_state = 1, N_states + delta_e_act(i_state) += two_anhil_one_creat(i_particle_act,i_hole_act,j_hole_act,kspin,ispin,jspin,i_state) + enddo + + else if (n_holes_act == 1 .and. n_particles_act == 2) then + ! First find the particle that has been added from the inactive + ! + integer :: spin_hole_inact, spin_hole_part_act + spin_hole_inact = list_holes_inact(1,2) + +! ! by convention, you first make a movement in the cas +! ! first hole + i_hole_act = hole_list_practical(2,1) + if(particle_list_practical(1,1) == spin_hole_inact)then +! ! first particle + i_particle_act = particle_list_practical(2,2) +! ! second particle + j_particle_act = particle_list_practical(1,2) + else if (particle_list_practical(1,2) == spin_hole_inact)then +! ! first particle + i_particle_act = particle_list_practical(1,2) +! ! second particle + j_particle_act = particle_list_practical(2,2) + else + print*, 'pb in n_holes_act == 1 .and. n_particles_act == 2 !!' + stop + endif + + do i_state = 1, N_states + delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,i_state) + enddo + + else if (n_holes_act == 3 .and. n_particles_act == 0) then + ! first hole + ispin = hole_list_practical(1,1) + i_hole_act = hole_list_practical(2,1) + ! second hole + jspin = hole_list_practical(1,2) + j_hole_act = hole_list_practical(2,2) + ! third hole + kspin = hole_list_practical(1,3) + k_hole_act = hole_list_practical(2,3) + do i_state = 1, N_states + delta_e_act(i_state) += three_anhil(i_hole_act,j_hole_act,k_hole_act,ispin,jspin,kspin,i_state) + enddo + + else if (n_holes_act == 0 .and. n_particles_act == 3) then + ! first particle + ispin = particle_list_practical(1,1) + i_particle_act = particle_list_practical(2,1) + ! second particle + jspin = particle_list_practical(1,2) + j_particle_act = particle_list_practical(2,2) + ! second particle + kspin = particle_list_practical(1,3) + k_particle_act = particle_list_practical(2,3) + do i_state = 1, N_states + delta_e_act(i_state) += three_creat(i_particle_act,j_particle_act,k_particle_act,ispin,jspin,kspin,i_state) + enddo + + else if (n_holes_act .eq. 0 .and. n_particles_act .eq.0)then + integer :: degree + integer(bit_kind) :: det_1_active(N_int,2) + integer :: h1,h2,p1,p2,s1,s2 + integer :: exc(0:2,2,2) + integer :: i_hole, i_part + double precision :: phase + call get_excitation_degree(det_1,det_2,degree,N_int) + if(degree == 1)then + call get_excitation(det_1,det_2,exc,degree,phase,N_int) + call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) + i_hole = list_inact_reverse(h1) + i_part = list_virt_reverse(p1) + do i_state = 1, N_states + delta_e_act(i_state) += one_anhil_one_creat_inact_virt(i_hole,i_part,i_state) + enddo + endif + else if (n_holes_act .ge. 2 .and. n_particles_act .ge.2) then + do i = 1, N_states + delta_e_act(i_state) = -10000000.d0 + enddo + endif + +!print*, 'one_anhil_spin_trace' +!print*, one_anhil_spin_trace(1), one_anhil_spin_trace(2) + + + do i_state = 1, n_states + delta_e_final(i_state) = delta_e_act(i_state) + delta_e_inactive(i_state) - delta_e_virt(i_state) + enddo +!write(*,'(100(f16.10,X))'), delta_e_final(1) , delta_e_act(1) , delta_e_inactive(1) , delta_e_virt(1) + +end + + From eda249e631c50e058d429e6ac555fb406a949de0 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Mon, 5 Dec 2016 15:10:53 +0100 Subject: [PATCH 12/64] final version of MRPT, at least I hope --- plugins/MRPT/MRPT_Utils.main.irp.f | 6 +- plugins/MRPT/print_1h2p.irp.f | 10 +- plugins/MRPT_Utils/H_apply.irp.f | 6 + plugins/MRPT_Utils/energies_cas.irp.f | 188 +++++++++----- plugins/MRPT_Utils/mrpt_dress.irp.f | 64 +++-- plugins/MRPT_Utils/mrpt_utils.irp.f | 303 +++++++++++++---------- plugins/MRPT_Utils/new_way.irp.f | 140 +++++------ plugins/MRPT_Utils/psi_active_prov.irp.f | 88 +++---- 8 files changed, 485 insertions(+), 320 deletions(-) diff --git a/plugins/MRPT/MRPT_Utils.main.irp.f b/plugins/MRPT/MRPT_Utils.main.irp.f index 72750f8c..e5d925a3 100644 --- a/plugins/MRPT/MRPT_Utils.main.irp.f +++ b/plugins/MRPT/MRPT_Utils.main.irp.f @@ -10,7 +10,7 @@ end subroutine routine_3 implicit none - integer :: i + integer :: i,j !provide fock_virt_total_spin_trace provide delta_ij @@ -23,6 +23,10 @@ subroutine routine_3 write(*,'(A12,X,I3,A3,XX,F16.09)') ' E+PT2 ', i,' = ', CI_energy(i)+second_order_pt_new(i) write(*,'(A12,X,I3,A3,XX,F16.09)') ' E dressed ', i,' = ', CI_dressed_pt2_new_energy(i) write(*,'(A12,X,I3,A3,XX,F16.09)') ' S^2 ', i,' = ', CI_dressed_pt2_new_eigenvectors_s2(i) + print*,'coef before and after' + do j = 1, N_det_ref + print*,psi_ref_coef(j,i),CI_dressed_pt2_new_eigenvectors(j,i) + enddo enddo end diff --git a/plugins/MRPT/print_1h2p.irp.f b/plugins/MRPT/print_1h2p.irp.f index a3500e49..2739340b 100644 --- a/plugins/MRPT/print_1h2p.irp.f +++ b/plugins/MRPT/print_1h2p.irp.f @@ -2,16 +2,18 @@ program print_1h2p implicit none read_wf = .True. touch read_wf - call routine + call routine_2 end subroutine routine_2 implicit none - integer :: i,j + integer :: i,j,degree + double precision :: hij +!provide one_creat_virt do i =1, n_act_orb -!do i =1, 2 - write(*,'(I3,x,100(F16.10,X))')i,one_anhil_one_creat(i,:,:,:,1) + write(*,'(I3,x,100(F16.10,X))')i,one_creat(i,:,1) ! write(*,'(I3,x,100(F16.10,X))')i,one_anhil_one_creat(1,4,1,2,1) +! enddo diff --git a/plugins/MRPT_Utils/H_apply.irp.f b/plugins/MRPT_Utils/H_apply.irp.f index 56f8a0c7..a7adc480 100644 --- a/plugins/MRPT_Utils/H_apply.irp.f +++ b/plugins/MRPT_Utils/H_apply.irp.f @@ -44,6 +44,7 @@ print s s = H_apply("mrpt_1p") s.filter_only_1p() +s.unset_skip() s.data["parameters"] = ", delta_ij_, Ndet" s.data["declarations"] += """ integer, intent(in) :: Ndet @@ -85,6 +86,7 @@ print s s = H_apply("mrpt_2p") s.filter_only_2p() +s.unset_skip() s.data["parameters"] = ", delta_ij_, Ndet" s.data["declarations"] += """ integer, intent(in) :: Ndet @@ -105,6 +107,7 @@ print s s = H_apply("mrpt_2h") s.filter_only_2h() +s.unset_skip() s.data["parameters"] = ", delta_ij_, Ndet" s.data["declarations"] += """ integer, intent(in) :: Ndet @@ -126,6 +129,7 @@ print s s = H_apply("mrpt_1h2p") s.filter_only_1h2p() +s.unset_skip() s.data["parameters"] = ", delta_ij_, Ndet" s.data["declarations"] += """ integer, intent(in) :: Ndet @@ -146,6 +150,7 @@ print s s = H_apply("mrpt_2h1p") s.filter_only_2h1p() +s.unset_skip() s.data["parameters"] = ", delta_ij_, Ndet" s.data["declarations"] += """ integer, intent(in) :: Ndet @@ -166,6 +171,7 @@ print s s = H_apply("mrpt_2h2p") s.filter_only_2h2p() +s.unset_skip() s.data["parameters"] = ", delta_ij_, Ndet" s.data["declarations"] += """ integer, intent(in) :: Ndet diff --git a/plugins/MRPT_Utils/energies_cas.irp.f b/plugins/MRPT_Utils/energies_cas.irp.f index 02ff8302..8f6a7eb6 100644 --- a/plugins/MRPT_Utils/energies_cas.irp.f +++ b/plugins/MRPT_Utils/energies_cas.irp.f @@ -321,8 +321,8 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a END_PROVIDER -BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_act_orb,N_states)] - implicit none +BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)] +implicit none integer :: i,j integer :: ispin,jspin,kspin integer :: orb_i, hole_particle_i,spin_exc_i @@ -332,80 +332,142 @@ BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_a integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) integer :: iorb,jorb integer :: korb integer :: state_target double precision :: energies(n_states) - double precision :: norm_spins(2,2,N_states), energies_spins(2,2,N_states) - double precision :: thresh_norm - thresh_norm = 1.d-10 do iorb = 1,n_act_orb + do ispin = 1,2 orb_i = list_act(iorb) hole_particle_i = 1 + spin_exc_i = ispin do jorb = 1, n_act_orb + do jspin = 1,2 orb_j = list_act(jorb) hole_particle_j = 1 + spin_exc_j = jspin do korb = 1, n_act_orb + do kspin = 1,2 orb_k = list_act(korb) hole_particle_k = -1 + spin_exc_k = kspin + do i = 1, n_det_ref + do j = 1, n_states + psi_in_out_coef(i,j) = psi_ref_coef(i,j) + enddo + do j = 1, N_int + psi_in_out(j,1,i) = psi_active(j,1,i) + psi_in_out(j,2,i) = psi_active(j,2,i) + enddo + enddo - ! loop on the spins - ! By definition, orb_i is the particle of spin ispin - ! a^+_{ispin , orb_i} - do ispin = 1, 2 - do jspin = 1, 2 - ! By definition, orb_j and orb_k are the couple of particle/hole of spin jspin - ! a^+_{jspin , orb_j} a_{jspin , orb_k} - ! norm_spins(ispin,jspin) :: norm of the wave function a^+_{ispin , orb_i} a^+_{jspin , orb_j} a_{jspin , orb_k} | Psi > - ! energies_spins(ispin,jspin) :: Dyall energu of the wave function a^+_{ispin , orb_i} a^+_{jspin , orb_j} a_{jspin , orb_k} | Psi > - do i = 1, n_det_ref - do j = 1, n_states - psi_in_out_coef(i,j) = psi_ref_coef(i,j) - enddo - do j = 1, N_int - psi_in_out(j,1,i) = psi_active(j,1,i) - psi_in_out(j,2,i) = psi_active(j,2,i) - enddo - enddo - do state_target = 1, N_states - ! hole :: hole_particle_k, jspin - call apply_exc_to_psi(orb_k,hole_particle_k,jspin, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call apply_exc_to_psi(orb_j,hole_particle_j,jspin, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call apply_exc_to_psi(orb_i,hole_particle_i,ispin, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - if(dabs(norm_out(state_target)).lt.thresh_norm)then - norm_spins(ispin,jspin,state_target) = 0.d0 - else - norm_spins(ispin,jspin,state_target) = 1.d0 - endif - call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) - energies_spins(ispin,jspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) - enddo - enddo - enddo - integer :: icount - ! averaging over all possible spin permutations with Heaviside norm - do state_target = 1, N_states - icount = 0 - do jspin = 1, 2 - do ispin = 1, 2 - icount += 1 - two_creat_one_anhil(iorb,jorb,korb,state_target) = energies_spins(ispin,jspin,state_target) * norm_spins(ispin,jspin,state_target) - enddo - enddo - two_creat_one_anhil(iorb,jorb,korb,state_target) = two_creat_one_anhil(iorb,jorb,korb,state_target) / dble(icount) + do state_target = 1, N_states + call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, & + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & + norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) + two_creat_one_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) enddo + enddo enddo + enddo enddo + enddo enddo deallocate(psi_in_out,psi_in_out_coef) END_PROVIDER +!BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_act_orb,N_states)] +!implicit none +!integer :: i,j +!integer :: ispin,jspin,kspin +!integer :: orb_i, hole_particle_i,spin_exc_i +!integer :: orb_j, hole_particle_j,spin_exc_j +!integer :: orb_k, hole_particle_k,spin_exc_k +!double precision :: norm_out(N_states) +!integer(bit_kind), allocatable :: psi_in_out(:,:,:) +!double precision, allocatable :: psi_in_out_coef(:,:) +!use bitmasks +!allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) + +!integer :: iorb,jorb +!integer :: korb +!integer :: state_target +!double precision :: energies(n_states) +!double precision :: norm_spins(2,2,N_states), energies_spins(2,2,N_states) +!double precision :: thresh_norm +!thresh_norm = 1.d-10 +!do iorb = 1,n_act_orb +! orb_i = list_act(iorb) +! hole_particle_i = 1 +! do jorb = 1, n_act_orb +! orb_j = list_act(jorb) +! hole_particle_j = 1 +! do korb = 1, n_act_orb +! orb_k = list_act(korb) +! hole_particle_k = -1 + +! ! loop on the spins +! ! By definition, orb_i is the particle of spin ispin +! ! a^+_{ispin , orb_i} +! do ispin = 1, 2 +! do jspin = 1, 2 +! ! By definition, orb_j and orb_k are the couple of particle/hole of spin jspin +! ! a^+_{jspin , orb_j} a_{jspin , orb_k} +! ! norm_spins(ispin,jspin) :: norm of the wave function a^+_{ispin , orb_i} a^+_{jspin , orb_j} a_{jspin , orb_k} | Psi > +! ! energies_spins(ispin,jspin) :: Dyall energu of the wave function a^+_{ispin , orb_i} a^+_{jspin , orb_j} a_{jspin , orb_k} | Psi > +! do i = 1, n_det_ref +! do j = 1, n_states +! psi_in_out_coef(i,j) = psi_ref_coef(i,j) +! enddo +! do j = 1, N_int +! psi_in_out(j,1,i) = psi_active(j,1,i) +! psi_in_out(j,2,i) = psi_active(j,2,i) +! enddo +! enddo +! do state_target = 1, N_states +! ! hole :: hole_particle_k, jspin +! call apply_exc_to_psi(orb_k,hole_particle_k,jspin, & +! norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) +! call apply_exc_to_psi(orb_j,hole_particle_j,jspin, & +! norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) +! call apply_exc_to_psi(orb_i,hole_particle_i,ispin, & +! norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) +! if(dabs(norm_out(state_target)).lt.thresh_norm)then +! norm_spins(ispin,jspin,state_target) = 0.d0 +! else +! norm_spins(ispin,jspin,state_target) = 1.d0 +! endif +! call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) +! energies_spins(ispin,jspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) +! enddo +! enddo +! enddo +! integer :: icount +! ! averaging over all possible spin permutations with Heaviside norm +! do state_target = 1, N_states +! icount = 0 +! do jspin = 1, 2 +! do ispin = 1, 2 +! icount += 1 +! two_creat_one_anhil(iorb,jorb,korb,state_target) = energies_spins(ispin,jspin,state_target) * norm_spins(ispin,jspin,state_target) +! enddo +! enddo +! two_creat_one_anhil(iorb,jorb,korb,state_target) = two_creat_one_anhil(iorb,jorb,korb,state_target) / dble(icount) +! enddo +! enddo +! enddo +!enddo +!deallocate(psi_in_out,psi_in_out_coef) + +!END_PROVIDER + BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)] implicit none integer :: i,j @@ -767,6 +829,9 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State norm_bis = 0.d0 do ispin = 1,2 do i = 1, n_det_ref +! if(orb_a == 6 .and. orb_v == 12)then +! print*, 'i ref = ',i +! endif do j = 1, N_int psi_in_out(j,1,i) = psi_ref(j,1,i) psi_in_out(j,2,i) = psi_ref(j,2,i) @@ -778,15 +843,25 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State enddo else call i_H_j(psi_in_out(1,1,i),psi_ref(1,1,i),N_int,hij) + if(orb_a == 6 .and. orb_v == 12)then + call debug_det(psi_ref(1,1,i),N_int) + call debug_det(psi_in_out(1,1,i),N_int) + print*, hij + endif do j = 1, n_states - double precision :: coef,contrib - coef = psi_ref_coef(i,j) !* psi_ref_coef(i,j) - psi_in_out_coef(i,j) = sign(coef,psi_ref_coef(i,j)) * hij + double precision :: contrib + psi_in_out_coef(i,j) = psi_ref_coef(i,j) * hij norm(j,ispin) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j) + !if(orb_a == 6 .and. orb_v == 12)then + ! print*, j,psi_ref_coef(i,j),psi_in_out_coef(i,j) + !endif enddo endif enddo do j = 1, N_states +! if(orb_a == 6 .and. orb_v == 12)then +! print*, 'norm',norm(j,ispin) +! endif if (dabs(norm(j,ispin)) .le. thresh_norm)then norm(j,ispin) = 0.d0 norm_no_inv(j,ispin) = norm(j,ispin) @@ -822,6 +897,7 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State ( energies_alpha_beta(state_target,1) + energies_alpha_beta(state_target,2) ) & /( norm_bis(state_target,1) + norm_bis(state_target,2) ) else +! one_creat_virt(aorb,vorb,state_target) = 0.5d0 * (one_anhil(aorb, 1,state_target) + one_anhil(aorb, 2,state_target) ) one_creat_virt(aorb,vorb,state_target) = 0.d0 endif ! print*, '********' diff --git a/plugins/MRPT_Utils/mrpt_dress.irp.f b/plugins/MRPT_Utils/mrpt_dress.irp.f index c50e4221..f241d35a 100644 --- a/plugins/MRPT_Utils/mrpt_dress.irp.f +++ b/plugins/MRPT_Utils/mrpt_dress.irp.f @@ -66,21 +66,47 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip end if + double precision :: coef_array(N_states) do i_alpha=1,N_tq +! do i = 1, N_det_ref +! do i_state = 1, N_states +! coef_array(i_state) = psi_ref_coef(i,i_state) +! enddo +! call i_H_j(psi_ref(1,1,i),tq(1,1,i_alpha),n_int,hialpha) +! if(dabs(hialpha).le.1.d-20)then +! do i_state = 1, N_states +! delta_e(i_state) = 1.d+20 +! enddo +! else +! call get_delta_e_dyall(psi_ref(1,1,i),tq(1,1,i_alpha),coef_array,hialpha,delta_e) +! endif +! hij_array(i) = hialpha +! do i_state = 1,N_states +! delta_e_inv_array(i,i_state) = 1.d0/delta_e(i_state) +! enddo +! enddo +! do i = 1, N_det_ref +! do j = 1, N_det_ref +! do i_state = 1, N_states +! delta_ij_(i,j,i_state) += hij_array(i) * hij_array(j)* delta_e_inv_array(j,i_state) +! enddo +! enddo +! enddo +! cycle + + + + ! call get_excitation_degree_vector(psi_ref,tq(1,1,i_alpha),degree_alpha,Nint,N_det_ref,idx_alpha) call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha) do j=1,idx_alpha(0) idx_alpha(j) = idx_miniList(idx_alpha(j)) enddo -! double precision :: ihpsi0,coef_pert -! ihpsi0 = 0.d0 -! coef_pert = 0.d0 phase_array =0.d0 do i = 1,idx_alpha(0) index_i = idx_alpha(i) call i_h_j(tq(1,1,i_alpha),psi_ref(1,1,index_i),Nint,hialpha) - double precision :: coef_array(N_states) do i_state = 1, N_states coef_array(i_state) = psi_ref_coef(index_i,i_state) enddo @@ -91,25 +117,21 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip do i_state = 1, N_states delta_e(i_state) = 1.d+20 enddo - else + !else if(degree_scalar== 1)then + else call get_delta_e_dyall(psi_ref(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e) - do i_state = 1, N_states - if(isnan(delta_e(i_state)))then - print*, 'i_state',i_state - call debug_det(psi_ref(1,1,index_i),N_int) - call debug_det(tq(1,1,i_alpha),N_int) - print*, delta_e(:) - stop - endif - enddo + !if(dabs(delta_e(2)) .le. dabs(0.01d0))then + !print*, delta_e(2) + !call debug_det(psi_ref(1,1,index_i),N_int) + !call debug_det(tq(1,1,i_alpha),N_int) + !endif + + !else + !do i_state = 1, N_states + ! delta_e(i_state) = 1.d+20 + !enddo endif -! if(degree_scalar .ne. 1)then -! do i_state = 1, N_states -! delta_e(i_state) = 1.d+20 -! enddo -! endif hij_array(index_i) = hialpha -! call get_excitation(psi_ref(1,1,index_i),tq(1,1,i_alpha),exc,degree,phase,N_int) do i_state = 1,N_states delta_e_inv_array(index_i,i_state) = 1.d0/delta_e(i_state) enddo @@ -122,7 +144,7 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip do j = 1, idx_alpha(0) index_j = idx_alpha(j) do i_state=1,N_states -! standard dressing first order + ! standard dressing first order delta_ij_(index_i,index_j,i_state) += hij_array(index_j) * hij_tmp * delta_e_inv_array(index_j,i_state) enddo enddo diff --git a/plugins/MRPT_Utils/mrpt_utils.irp.f b/plugins/MRPT_Utils/mrpt_utils.irp.f index 39cf46db..09efc536 100644 --- a/plugins/MRPT_Utils/mrpt_utils.irp.f +++ b/plugins/MRPT_Utils/mrpt_utils.irp.f @@ -30,6 +30,7 @@ accu = 0.d0 do i_state = 1, N_states do i = 1, N_det_ref + write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state) do j = 1, N_det_ref accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) @@ -39,141 +40,174 @@ enddo print*, '1h = ',accu - ! 1p - delta_ij_tmp = 0.d0 - call H_apply_mrpt_1p(delta_ij_tmp,N_det_ref) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det_ref - do j = 1, N_det_ref - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - enddo - second_order_pt_new_1p(i_state) = accu(i_state) - enddo - print*, '1p = ',accu - - ! 1h1p - delta_ij_tmp = 0.d0 - call H_apply_mrpt_1h1p(delta_ij_tmp,N_det_ref) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det_ref - do j = 1, N_det_ref - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - enddo - second_order_pt_new_1h1p(i_state) = accu(i_state) - enddo - print*, '1h1p = ',accu - - ! 1h1p third order - if(do_third_order_1h1p)then - delta_ij_tmp = 0.d0 - call give_1h1p_sec_order_singles_contrib(delta_ij_tmp) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det_ref - do j = 1, N_det_ref - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + ! 1p + delta_ij_tmp = 0.d0 + call H_apply_mrpt_1p(delta_ij_tmp,N_det_ref) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det_ref + write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state) + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo enddo - enddo - second_order_pt_new_1h1p(i_state) = accu(i_state) - enddo - print*, '1h1p(3)',accu - endif - - ! 2h - delta_ij_tmp = 0.d0 - call H_apply_mrpt_2h(delta_ij_tmp,N_det_ref) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det_ref - do j = 1, N_det_ref - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - enddo - second_order_pt_new_2h(i_state) = accu(i_state) - enddo - print*, '2h = ',accu - - ! 2p - delta_ij_tmp = 0.d0 - call H_apply_mrpt_2p(delta_ij_tmp,N_det_ref) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det_ref - do j = 1, N_det_ref - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - enddo - second_order_pt_new_2p(i_state) = accu(i_state) - enddo - print*, '2p = ',accu - - ! 1h2p - delta_ij_tmp = 0.d0 - call give_1h2p_contrib(delta_ij_tmp) - !!!call H_apply_mrpt_1h2p(delta_ij_tmp,N_det_ref) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det_ref - do j = 1, N_det_ref - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - enddo - second_order_pt_new_1h2p(i_state) = accu(i_state) - enddo - print*, '1h2p = ',accu - - ! 2h1p - delta_ij_tmp = 0.d0 - call give_2h1p_contrib(delta_ij_tmp) - !!!!call H_apply_mrpt_2h1p(delta_ij_tmp,N_det_ref) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det_ref - do j = 1, N_det_ref - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - enddo - second_order_pt_new_2h1p(i_state) = accu(i_state) - enddo - print*, '2h1p = ',accu - - ! 2h2p - - double precision :: contrib_2h2p(N_states) - call give_2h2p(contrib_2h2p) - do i_state = 1, N_states - do i = 1, N_det_ref - delta_ij(i,i,i_state) += contrib_2h2p(i_state) - enddo - second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state) - enddo - print*, '2h2p = ',contrib_2h2p(:) - + second_order_pt_new_1p(i_state) = accu(i_state) + enddo + print*, '1p = ',accu + + ! 1h1p + delta_ij_tmp = 0.d0 + call H_apply_mrpt_1h1p(delta_ij_tmp,N_det_ref) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det_ref + write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state) + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo + enddo + second_order_pt_new_1h1p(i_state) = accu(i_state) + enddo + print*, '1h1p = ',accu + + ! 1h1p third order + if(do_third_order_1h1p)then + delta_ij_tmp = 0.d0 + call give_1h1p_sec_order_singles_contrib(delta_ij_tmp) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det_ref + write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state) + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo + enddo + second_order_pt_new_1h1p(i_state) = accu(i_state) + enddo + print*, '1h1p(3)',accu + endif + + ! 2h + delta_ij_tmp = 0.d0 + call H_apply_mrpt_2h(delta_ij_tmp,N_det_ref) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det_ref + write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state) + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo + enddo + second_order_pt_new_2h(i_state) = accu(i_state) + enddo + print*, '2h = ',accu + + ! 2p + delta_ij_tmp = 0.d0 + call H_apply_mrpt_2p(delta_ij_tmp,N_det_ref) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det_ref + write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state) + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo + enddo + second_order_pt_new_2p(i_state) = accu(i_state) + enddo + print*, '2p = ',accu + + ! 1h2p + delta_ij_tmp = 0.d0 + call give_1h2p_contrib(delta_ij_tmp) + !!!call H_apply_mrpt_1h2p(delta_ij_tmp,N_det_ref) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det_ref + write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state) + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo + enddo + second_order_pt_new_1h2p(i_state) = accu(i_state) + enddo + print*, '1h2p = ',accu + + ! 2h1p + delta_ij_tmp = 0.d0 + call give_2h1p_contrib(delta_ij_tmp) + !!!!call H_apply_mrpt_2h1p(delta_ij_tmp,N_det_ref) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det_ref + write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state) + do j = 1, N_det_ref + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo + enddo + second_order_pt_new_2h1p(i_state) = accu(i_state) + enddo + print*, '2h1p = ',accu + + ! 2h2p + + double precision :: contrib_2h2p(N_states) + call give_2h2p(contrib_2h2p) + do i_state = 1, N_states + do i = 1, N_det_ref + delta_ij(i,i,i_state) += contrib_2h2p(i_state) + enddo + second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state) + enddo + print*, '2h2p = ',contrib_2h2p(:) + ! total - accu = 0.d0 + accu = 0.d0 + print*, 'naked matrix' + double precision, allocatable :: hmatrix(:,:) + double precision:: hij,h00 + allocate(hmatrix(N_det_ref, N_det_ref)) + call i_h_j(psi_ref(1,1,1),psi_ref(1,1,1),N_int,h00) + do i = 1, N_det_ref + do j = 1, N_det_Ref + call i_h_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij) + hmatrix(i,j) = hij + enddo + print*, hmatrix(i,i), h00 + hmatrix(i,i) += - h00 + enddo + do i = 1, N_det_ref + write(*,'(1000(F16.10,x))')hmatrix(i,:) + enddo + print*, '' + print*, '' + print*, '' do i_state = 1, N_states print*,'state ',i_state do i = 1, N_det_ref write(*,'(1000(F16.10,x))')delta_ij(i,:,i_state) - do j = i , N_det_ref + do j = 1 , N_det_ref accu(i_state) += delta_ij(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) + hmatrix(i,j) += delta_ij(j,i,i_state) enddo enddo second_order_pt_new(i_state) = accu(i_state) print*, 'total= ',accu(i_state) + + do i = 1, N_det_ref + write(*,'(1000(F16.10,x))')hmatrix(i,:) + enddo + enddo + deallocate(hmatrix) @@ -206,7 +240,7 @@ END_PROVIDER call i_h_j(psi_ref(1,1,j),psi_ref(1,1,i),N_int,hij) Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) = hij & + 0.5d0 * ( delta_ij(j,i,i_state) + delta_ij(i,j,i_state) ) - Hmatrix_dressed_pt2_new_symmetrized(i,j,i_state) = Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) +! Hmatrix_dressed_pt2_new_symmetrized(i,j,i_state) = Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) enddo enddo enddo @@ -260,8 +294,8 @@ END_PROVIDER allocate (hmatrix_tmp(N_det_ref,N_det_ref)) allocate (iorder(N_det_ref)) allocate (psi_tmp(N_det_ref)) - print*,'' - print*,'***************************' + print*,'' + print*,'***************************' do i_state = 1, N_states !! Big loop over states print*,'' print*,'Diagonalizing with the dressing for state',i_state @@ -305,7 +339,26 @@ END_PROVIDER call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2(i_state),psi_tmp,N_det_ref,psi_det,N_int,1,N_det_ref) print*,'S^2 = ', CI_dressed_pt2_new_eigenvectors_s2(i_state) enddo + !else if(state_average)then + ! print*,'' + ! print*,'***************************' + ! print*,'' + ! print*,'Doing state average dressings' + ! allocate (hmatrix_tmp(N_det_ref,N_det_ref)) + ! hmatrix_tmp = 0.d0 + ! do i_state = 1, N_states !! Big loop over states + ! do i = 1, N_det_ref + ! do j = 1, N_det_ref + ! hmatrix_tmp(j,i) += Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) + ! enddo + ! enddo + ! enddo + + + ! deallocate(hmatrix_tmp) + else + call lapack_diag(eigenvalues,eigenvectors, & Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det_ref,N_det_ref) CI_electronic_dressed_pt2_new_energy(:) = 0.d0 diff --git a/plugins/MRPT_Utils/new_way.irp.f b/plugins/MRPT_Utils/new_way.irp.f index a4bbe93a..dc921551 100644 --- a/plugins/MRPT_Utils/new_way.irp.f +++ b/plugins/MRPT_Utils/new_way.irp.f @@ -1,7 +1,7 @@ subroutine give_2h1p_contrib(matrix_2h1p) use bitmasks implicit none - double precision , intent(inout) :: matrix_2h1p(N_det,N_det,*) + double precision , intent(inout) :: matrix_2h1p(N_det_ref,N_det_ref,*) integer :: i,j,r,a,b integer :: iorb, jorb, rorb, aorb, borb integer :: ispin,jspin @@ -22,8 +22,8 @@ subroutine give_2h1p_contrib(matrix_2h1p) elec_num_tab_local = 0 do inint = 1, N_int - elec_num_tab_local(1) += popcnt(psi_det(inint,1,1)) - elec_num_tab_local(2) += popcnt(psi_det(inint,2,1)) + elec_num_tab_local(1) += popcnt(psi_ref(inint,1,1)) + elec_num_tab_local(2) += popcnt(psi_ref(inint,2,1)) enddo do i = 1, n_inact_orb ! First inactive iorb = list_inact(i) @@ -38,14 +38,14 @@ subroutine give_2h1p_contrib(matrix_2h1p) active_int(a,2) = get_mo_bielec_integral(iorb,jorb,aorb,rorb,mo_integrals_map) ! exchange enddo - integer :: degree(N_det_Ref) - integer :: idx(0:N_det_Ref) + integer :: degree(N_det_ref) + integer :: idx(0:N_det_ref) double precision :: delta_e(n_act_orb,2,N_states) integer :: istate - integer :: index_orb_act_mono(N_det,3) + integer :: index_orb_act_mono(N_det_ref,3) - do idet = 1, N_det - call get_excitation_degree_vector_mono(psi_det,psi_det(1,1,idet),degree,N_int,N_det,idx) + do idet = 1, N_det_ref + call get_excitation_degree_vector_mono(psi_ref,psi_ref(1,1,idet),degree,N_int,N_det_ref,idx) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Precomputation of matrix elements do ispin = 1, 2 ! spin of the couple a-a^dagger (i,r) do jspin = 1, 2 ! spin of the couple z-a^dagger (j,a) @@ -53,8 +53,8 @@ subroutine give_2h1p_contrib(matrix_2h1p) do a = 1, n_act_orb ! First active aorb = list_act(a) do inint = 1, N_int - det_tmp(inint,1) = psi_det(inint,1,idet) - det_tmp(inint,2) = psi_det(inint,2,idet) + det_tmp(inint,1) = psi_ref(inint,1,idet) + det_tmp(inint,2) = psi_ref(inint,2,idet) enddo ! Do the excitation inactive -- > virtual call clear_bit_to_integer(iorb,det_tmp(1,ispin),N_int) ! hole in "iorb" of spin Ispin @@ -64,7 +64,7 @@ subroutine give_2h1p_contrib(matrix_2h1p) call clear_bit_to_integer(jorb,det_tmp(1,jspin),N_int) ! hole in "jorb" of spin Jspin call set_bit_to_integer(aorb,det_tmp(1,jspin),N_int) ! particle in "aorb" of spin Jspin - ! Check if the excitation is possible or not on psi_det(idet) + ! Check if the excitation is possible or not on psi_ref(idet) accu_elec= 0 do inint = 1, N_int accu_elec+= popcnt(det_tmp(inint,jspin)) @@ -81,7 +81,7 @@ subroutine give_2h1p_contrib(matrix_2h1p) perturb_dets(inint,1,a,jspin,ispin) = det_tmp(inint,1) perturb_dets(inint,2,a,jspin,ispin) = det_tmp(inint,2) enddo - call get_double_excitation(psi_det(1,1,idet),det_tmp,exc,phase,N_int) + call get_double_excitation(psi_ref(1,1,idet),det_tmp,exc,phase,N_int) perturb_dets_phase(a,jspin,ispin) = phase do istate = 1, N_states delta_e(a,jspin,istate) = one_creat(a,jspin,istate) & @@ -109,7 +109,7 @@ subroutine give_2h1p_contrib(matrix_2h1p) !!!!!!!!!!!!!!!!!!!!!!!!!!!! do jdet = 1, idx(0) if(idx(jdet).ne.idet)then - call get_mono_excitation(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),exc,phase,N_int) + call get_mono_excitation(psi_ref(1,1,idet),psi_ref(1,1,idx(jdet)),exc,phase,N_int) if (exc(0,1,1) == 1) then ! Mono alpha index_orb_act_mono(idx(jdet),1) = list_act_reverse(exc(1,2,1)) !!! a^{\dagger}_a @@ -150,7 +150,7 @@ subroutine give_2h1p_contrib(matrix_2h1p) ! you determine the interaction between the excited determinant and the other parent | Jdet > ! | det_tmp > = a^{\dagger}_{rorb,ispin} a^{\dagger}_{borb,kspin} a_{jorb,kspin} a_{iorb,ispin} | Jdet > ! hja = < det_tmp | H | Jdet > - call get_double_excitation(psi_det(1,1,idx(jdet)),det_tmp,exc,phase,N_int) + call get_double_excitation(psi_ref(1,1,idx(jdet)),det_tmp,exc,phase,N_int) if(kspin == ispin)then hja = phase * (active_int(borb,2) - active_int(borb,1) ) else @@ -195,7 +195,7 @@ end subroutine give_1h2p_contrib(matrix_1h2p) use bitmasks implicit none - double precision , intent(inout) :: matrix_1h2p(N_det,N_det,*) + double precision , intent(inout) :: matrix_1h2p(N_det_ref,N_det_ref,*) integer :: i,v,r,a,b integer :: iorb, vorb, rorb, aorb, borb integer :: ispin,jspin @@ -216,8 +216,8 @@ subroutine give_1h2p_contrib(matrix_1h2p) elec_num_tab_local = 0 do inint = 1, N_int - elec_num_tab_local(1) += popcnt(psi_det(inint,1,1)) - elec_num_tab_local(2) += popcnt(psi_det(inint,2,1)) + elec_num_tab_local(1) += popcnt(psi_ref(inint,1,1)) + elec_num_tab_local(2) += popcnt(psi_ref(inint,2,1)) enddo do i = 1, n_inact_orb ! First inactive iorb = list_inact(i) @@ -232,14 +232,14 @@ subroutine give_1h2p_contrib(matrix_1h2p) active_int(a,2) = get_mo_bielec_integral(iorb,aorb,vorb,rorb,mo_integrals_map) ! exchange enddo - integer :: degree(N_det_Ref) - integer :: idx(0:N_det_Ref) + integer :: degree(N_det_ref) + integer :: idx(0:N_det_ref) double precision :: delta_e(n_act_orb,2,N_states) integer :: istate - integer :: index_orb_act_mono(N_det,3) + integer :: index_orb_act_mono(N_det_ref,3) - do idet = 1, N_det - call get_excitation_degree_vector_mono(psi_det,psi_det(1,1,idet),degree,N_int,N_det,idx) + do idet = 1, N_det_ref + call get_excitation_degree_vector_mono(psi_ref,psi_ref(1,1,idet),degree,N_int,N_det_ref,idx) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Precomputation of matrix elements do ispin = 1, 2 ! spin of the couple a-a^dagger (iorb,rorb) do jspin = 1, 2 ! spin of the couple a-a^dagger (aorb,vorb) @@ -247,8 +247,8 @@ subroutine give_1h2p_contrib(matrix_1h2p) aorb = list_act(a) if(ispin == jspin .and. vorb.le.rorb)cycle ! condition not to double count do inint = 1, N_int - det_tmp(inint,1) = psi_det(inint,1,idet) - det_tmp(inint,2) = psi_det(inint,2,idet) + det_tmp(inint,1) = psi_ref(inint,1,idet) + det_tmp(inint,2) = psi_ref(inint,2,idet) enddo ! Do the excitation inactive -- > virtual call clear_bit_to_integer(iorb,det_tmp(1,ispin),N_int) ! hole in "iorb" of spin Ispin @@ -258,7 +258,7 @@ subroutine give_1h2p_contrib(matrix_1h2p) call clear_bit_to_integer(aorb,det_tmp(1,jspin),N_int) ! hole in "aorb" of spin Jspin call set_bit_to_integer(vorb,det_tmp(1,jspin),N_int) ! particle in "vorb" of spin Jspin - ! Check if the excitation is possible or not on psi_det(idet) + ! Check if the excitation is possible or not on psi_ref(idet) accu_elec= 0 do inint = 1, N_int accu_elec+= popcnt(det_tmp(inint,jspin)) @@ -280,7 +280,7 @@ subroutine give_1h2p_contrib(matrix_1h2p) det_tmp(inint,2) = perturb_dets(inint,2,a,jspin,ispin) enddo - call get_double_excitation(psi_det(1,1,idet),det_tmp,exc,phase,N_int) + call get_double_excitation(psi_ref(1,1,idet),det_tmp,exc,phase,N_int) perturb_dets_phase(a,jspin,ispin) = phase do istate = 1, N_states delta_e(a,jspin,istate) = one_anhil(a,jspin,istate) & @@ -308,7 +308,7 @@ subroutine give_1h2p_contrib(matrix_1h2p) !!!!!!!!!!!!!!!!!!!!!!!!!!!! do jdet = 1, idx(0) if(idx(jdet).ne.idet)then - call get_mono_excitation(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),exc,phase,N_int) + call get_mono_excitation(psi_ref(1,1,idet),psi_ref(1,1,idx(jdet)),exc,phase,N_int) if (exc(0,1,1) == 1) then ! Mono alpha index_orb_act_mono(idx(jdet),1) = list_act_reverse(exc(1,1,1)) !!! a_a @@ -350,7 +350,7 @@ subroutine give_1h2p_contrib(matrix_1h2p) ! | det_tmp > = a^{\dagger}_{rorb,ispin} a^{\dagger}_{vorb,kspin} a_{borb,kspin} a_{iorb,ispin} | Jdet > ! hja = < det_tmp | H | Jdet > - call get_double_excitation(psi_det(1,1,idx(jdet)),det_tmp,exc,phase,N_int) + call get_double_excitation(psi_ref(1,1,idx(jdet)),det_tmp,exc,phase,N_int) if(kspin == ispin)then hja = phase * (active_int(borb,1) - active_int(borb,2) ) else @@ -396,7 +396,7 @@ end subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p) use bitmasks implicit none - double precision , intent(inout) :: matrix_1h1p(N_det,N_det,*) + double precision , intent(inout) :: matrix_1h1p(N_det_ref,N_det_ref,*) integer :: i,j,r,a,b integer :: iorb, jorb, rorb, aorb, borb,s,sorb integer :: ispin,jspin @@ -413,8 +413,8 @@ subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p) double precision :: get_mo_bielec_integral double precision :: active_int(n_act_orb,2) double precision :: hij,phase - integer :: degree(N_det_Ref) - integer :: idx(0:N_det_Ref) + integer :: degree(N_det_ref) + integer :: idx(0:N_det_ref) integer :: istate double precision :: hja,delta_e_inact_virt(N_states) integer :: kspin,degree_scalar @@ -422,13 +422,13 @@ subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p) elec_num_tab_local = 0 do inint = 1, N_int - elec_num_tab_local(1) += popcnt(psi_det(inint,1,1)) - elec_num_tab_local(2) += popcnt(psi_det(inint,2,1)) + elec_num_tab_local(1) += popcnt(psi_ref(inint,1,1)) + elec_num_tab_local(2) += popcnt(psi_ref(inint,2,1)) enddo double precision :: himono,delta_e(N_states),coef_mono(N_states) integer :: state_target - do idet = 1, N_det - call get_excitation_degree_vector_mono(psi_det,psi_det(1,1,idet),degree,N_int,N_det,idx) + do idet = 1, N_det_ref + call get_excitation_degree_vector_mono(psi_ref,psi_ref(1,1,idet),degree,N_int,N_det_ref,idx) do i = 1, n_inact_orb ! First inactive iorb = list_inact(i) do r = 1, n_virt_orb ! First virtual @@ -443,13 +443,13 @@ subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p) - fock_virt_total_spin_trace(rorb,j) enddo do inint = 1, N_int - det_tmp(inint,1) = psi_det(inint,1,idet) - det_tmp(inint,2) = psi_det(inint,2,idet) + det_tmp(inint,1) = psi_ref(inint,1,idet) + det_tmp(inint,2) = psi_ref(inint,2,idet) enddo ! Do the excitation inactive -- > virtual call clear_bit_to_integer(iorb,det_tmp(1,ispin),N_int) ! hole in "iorb" of spin Ispin call set_bit_to_integer(rorb,det_tmp(1,ispin),N_int) ! particle in "rorb" of spin Ispin - call i_H_j(psi_det(1,1,idet),det_tmp,N_int,himono) + call i_H_j(psi_ref(1,1,idet),det_tmp,N_int,himono) do inint = 1, N_int det_pert(inint,1,i,r,ispin) = det_tmp(inint,1) det_pert(inint,2,i,r,ispin) = det_tmp(inint,2) @@ -510,7 +510,7 @@ subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p) do jdet = 1, idx(0) ! if(idx(jdet).ne.idet)then - call get_mono_excitation(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),exc,phase,N_int) + call get_mono_excitation(psi_ref(1,1,idet),psi_ref(1,1,idx(jdet)),exc,phase,N_int) if (exc(0,1,1) == 1) then ! Mono alpha aorb = (exc(1,2,1)) !!! a^{\dagger}_a @@ -522,24 +522,24 @@ subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p) jspin = 2 endif - call get_excitation_degree(psi_det(1,1,idx(jdet)),det_tmp,degree_scalar,N_int) + call get_excitation_degree(psi_ref(1,1,idx(jdet)),det_tmp,degree_scalar,N_int) if(degree_scalar .ne. 2)then print*, 'pb !!!' print*, degree_scalar - call debug_det(psi_det(1,1,idx(jdet)),N_int) + call debug_det(psi_ref(1,1,idx(jdet)),N_int) call debug_det(det_tmp,N_int) stop endif - call get_double_excitation(psi_det(1,1,idx(jdet)),det_tmp,exc,phase,N_int) + call get_double_excitation(psi_ref(1,1,idx(jdet)),det_tmp,exc,phase,N_int) double precision :: hij_test hij_test = 0.d0 - call i_H_j(psi_det(1,1,idx(jdet)),det_tmp,N_int,hij_test) + call i_H_j(psi_ref(1,1,idx(jdet)),det_tmp,N_int,hij_test) do state_target = 1, N_states matrix_1h1p(idx(jdet),idet,state_target) += hij_test* coef_det_pert(i,r,ispin,state_target,2) enddo else hij_test = 0.d0 - call i_H_j(psi_det(1,1,idet),det_tmp,N_int,hij_test) + call i_H_j(psi_ref(1,1,idet),det_tmp,N_int,hij_test) do state_target = 1, N_states matrix_1h1p(idet,idet,state_target) += hij_test* coef_det_pert(i,r,ispin,state_target,2) enddo @@ -556,7 +556,7 @@ end subroutine give_1p_sec_order_singles_contrib(matrix_1p) use bitmasks implicit none - double precision , intent(inout) :: matrix_1p(N_det,N_det,*) + double precision , intent(inout) :: matrix_1p(N_det_ref,N_det_ref,*) integer :: i,j,r,a,b integer :: iorb, jorb, rorb, aorb, borb,s,sorb integer :: ispin,jspin @@ -572,8 +572,8 @@ subroutine give_1p_sec_order_singles_contrib(matrix_1p) integer :: accu_elec double precision :: get_mo_bielec_integral double precision :: hij,phase - integer :: degree(N_det_Ref) - integer :: idx(0:N_det_Ref) + integer :: degree(N_det_ref) + integer :: idx(0:N_det_ref) integer :: istate double precision :: hja,delta_e_act_virt(N_states) integer :: kspin,degree_scalar @@ -581,13 +581,13 @@ subroutine give_1p_sec_order_singles_contrib(matrix_1p) elec_num_tab_local = 0 do inint = 1, N_int - elec_num_tab_local(1) += popcnt(psi_det(inint,1,1)) - elec_num_tab_local(2) += popcnt(psi_det(inint,2,1)) + elec_num_tab_local(1) += popcnt(psi_ref(inint,1,1)) + elec_num_tab_local(2) += popcnt(psi_ref(inint,2,1)) enddo double precision :: himono,delta_e(N_states),coef_mono(N_states) integer :: state_target - do idet = 1, N_det - call get_excitation_degree_vector_mono(psi_det,psi_det(1,1,idet),degree,N_int,N_det,idx) + do idet = 1, N_det_ref + call get_excitation_degree_vector_mono(psi_ref,psi_ref(1,1,idet),degree,N_int,N_det_ref,idx) do i = 1, n_act_orb ! First active iorb = list_act(i) do r = 1, n_virt_orb ! First virtual @@ -601,8 +601,8 @@ subroutine give_1p_sec_order_singles_contrib(matrix_1p) delta_e_act_virt(j) = - fock_virt_total_spin_trace(rorb,j) enddo do inint = 1, N_int - det_tmp(inint,1) = psi_det(inint,1,idet) - det_tmp(inint,2) = psi_det(inint,2,idet) + det_tmp(inint,1) = psi_ref(inint,1,idet) + det_tmp(inint,2) = psi_ref(inint,2,idet) enddo ! Do the excitation active -- > virtual call do_mono_excitation(det_tmp,iorb,rorb,ispin,i_ok) @@ -619,7 +619,7 @@ subroutine give_1p_sec_order_singles_contrib(matrix_1p) enddo cycle endif - call i_H_j(psi_det(1,1,idet),det_tmp,N_int,himono) + call i_H_j(psi_ref(1,1,idet),det_tmp,N_int,himono) do inint = 1, N_int det_pert(inint,1,i,r,ispin) = det_tmp(inint,1) det_pert(inint,2,i,r,ispin) = det_tmp(inint,2) @@ -681,10 +681,10 @@ subroutine give_1p_sec_order_singles_contrib(matrix_1p) det_tmp(inint,1) = det_pert(inint,1,i,r,ispin) det_tmp(inint,2) = det_pert(inint,2,i,r,ispin) enddo - do jdet = 1,N_det + do jdet = 1,N_det_ref double precision :: coef_array(N_states),hij_test - call i_H_j(det_tmp,psi_det(1,1,jdet),N_int,himono) - call get_delta_e_dyall(psi_det(1,1,jdet),det_tmp,coef_array,hij_test,delta_e) + call i_H_j(det_tmp,psi_ref(1,1,jdet),N_int,himono) + call get_delta_e_dyall(psi_ref(1,1,jdet),det_tmp,coef_array,hij_test,delta_e) do state_target = 1, N_states ! matrix_1p(idet,jdet,state_target) += himono * coef_det_pert(i,r,ispin,state_target,1) matrix_1p(idet,jdet,state_target) += himono * hij_det_pert(i,r,ispin) / delta_e(state_target) @@ -702,7 +702,7 @@ end subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p) use bitmasks implicit none - double precision , intent(inout) :: matrix_1h1p(N_det,N_det,*) + double precision , intent(inout) :: matrix_1h1p(N_det_ref,N_det_ref,*) integer :: i,j,r,a,b integer :: iorb, jorb, rorb, aorb, borb integer :: ispin,jspin @@ -715,8 +715,8 @@ subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p) double precision :: get_mo_bielec_integral double precision :: active_int(n_act_orb,2) double precision :: hij,phase - integer :: degree(N_det_Ref) - integer :: idx(0:N_det_Ref) + integer :: degree(N_det_ref) + integer :: idx(0:N_det_ref) integer :: istate double precision :: hja,delta_e_inact_virt(N_states) integer(bit_kind) :: pert_det(N_int,2,n_act_orb,n_act_orb,2) @@ -730,8 +730,8 @@ subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p) elec_num_tab_local = 0 do inint = 1, N_int - elec_num_tab_local(1) += popcnt(psi_det(inint,1,1)) - elec_num_tab_local(2) += popcnt(psi_det(inint,2,1)) + elec_num_tab_local(1) += popcnt(psi_ref(inint,1,1)) + elec_num_tab_local(2) += popcnt(psi_ref(inint,2,1)) enddo do i = 1, n_inact_orb ! First inactive iorb = list_inact(i) @@ -741,8 +741,8 @@ subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p) delta_e_inact_virt(j) = fock_core_inactive_total_spin_trace(iorb,j) & - fock_virt_total_spin_trace(rorb,j) enddo - do idet = 1, N_det - call get_excitation_degree_vector_double_alpha_beta(psi_det,psi_det(1,1,idet),degree,N_int,N_det,idx) + do idet = 1, N_det_ref + call get_excitation_degree_vector_double_alpha_beta(psi_ref,psi_ref(1,1,idet),degree,N_int,N_det_ref,idx) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Precomputation of matrix elements !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Case of the mono excitations do ispin = 1, 2 @@ -752,8 +752,8 @@ subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p) do b = 1, n_act_orb borb = list_act(b) do inint = 1, N_int - det_tmp(inint,1) = psi_det(inint,1,idet) - det_tmp(inint,2) = psi_det(inint,2,idet) + det_tmp(inint,1) = psi_ref(inint,1,idet) + det_tmp(inint,2) = psi_ref(inint,2,idet) enddo ! Do the excitation (i-->a)(ispin) + (b-->r)(other_spin(ispin)) integer :: i_ok,corb,dorb @@ -784,7 +784,7 @@ subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p) pert_det(inint,2,a,b,ispin) = det_tmp(inint,2) enddo - call i_H_j(psi_det(1,1,idet),det_tmp,N_int,hidouble) + call i_H_j(psi_ref(1,1,idet),det_tmp,N_int,hidouble) do state_target = 1, N_states delta_e(state_target) = one_anhil_one_creat(a,b,ispin,jspin,state_target) + delta_e_inact_virt(state_target) pert_det_coef(a,b,ispin,state_target) = hidouble / delta_e(state_target) @@ -795,7 +795,7 @@ subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p) enddo do jdet = 1, idx(0) if(idx(jdet).ne.idet)then - call get_double_excitation(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),exc,phase,N_int) + call get_double_excitation(psi_ref(1,1,idet),psi_ref(1,1,idx(jdet)),exc,phase,N_int) integer :: c,d,state_target integer(bit_kind) :: det_tmp_bis(N_int,2) ! excitation from I --> J @@ -815,8 +815,8 @@ subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p) det_tmp_bis(inint,2) = pert_det(inint,2,c,d,2) enddo double precision :: hjdouble_1,hjdouble_2 - call i_H_j(psi_det(1,1,idx(jdet)),det_tmp,N_int,hjdouble_1) - call i_H_j(psi_det(1,1,idx(jdet)),det_tmp_bis,N_int,hjdouble_2) + call i_H_j(psi_ref(1,1,idx(jdet)),det_tmp,N_int,hjdouble_1) + call i_H_j(psi_ref(1,1,idx(jdet)),det_tmp_bis,N_int,hjdouble_2) do state_target = 1, N_states matrix_1h1p(idx(jdet),idet,state_target) += (pert_det_coef(c,d,1,state_target) * hjdouble_1 + pert_det_coef(c,d,2,state_target) * hjdouble_2 ) enddo diff --git a/plugins/MRPT_Utils/psi_active_prov.irp.f b/plugins/MRPT_Utils/psi_active_prov.irp.f index 55e8aefb..bd31dc1d 100644 --- a/plugins/MRPT_Utils/psi_active_prov.irp.f +++ b/plugins/MRPT_Utils/psi_active_prov.irp.f @@ -380,32 +380,46 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) enddo else if (n_holes_act == 1 .and. n_particles_act == 2) then - ! First find the particle that has been added from the inactive - ! - integer :: spin_hole_inact, spin_hole_part_act - spin_hole_inact = list_holes_inact(1,2) - + ! first hole + ispin = hole_list_practical(1,1) + i_hole_act = hole_list_practical(2,1) + ! first particle + kspin = particle_list_practical(1,1) + i_particle_act = particle_list_practical(2,1) + ! first particle + jspin = particle_list_practical(1,2) + j_particle_act = particle_list_practical(2,2) + do i_state = 1, N_states + delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,kspin,jspin,ispin,i_state) + enddo + + +! ! First find the particle that has been added from the inactive +! ! +! integer :: spin_hole_inact, spin_hole_part_act +! spin_hole_inact = list_holes_inact(1,2) +! ! ! by convention, you first make a movement in the cas ! ! first hole - i_hole_act = hole_list_practical(2,1) - if(particle_list_practical(1,1) == spin_hole_inact)then +! i_hole_act = hole_list_practical(2,1) +! if(particle_list_practical(1,1) == spin_hole_inact)then ! ! first particle - i_particle_act = particle_list_practical(2,2) +! i_particle_act = particle_list_practical(1,2) ! ! second particle - j_particle_act = particle_list_practical(1,2) - else if (particle_list_practical(1,2) == spin_hole_inact)then +! j_particle_act = particle_list_practical(2,2) +! else if (particle_list_practical(1,2) == spin_hole_inact)then ! ! first particle - i_particle_act = particle_list_practical(1,2) +! i_particle_act = particle_list_practical(2,2) ! ! second particle - j_particle_act = particle_list_practical(2,2) - else - print*, 'pb in n_holes_act == 1 .and. n_particles_act == 2 !!' - stop - endif +! j_particle_act = particle_list_practical(1,2) +! else +! print*, 'pb in n_holes_act == 1 .and. n_particles_act == 2 !!' +! stop +! endif - do i_state = 1, N_states - delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,i_state) - enddo +! do i_state = 1, N_states +! delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,i_state) +! enddo else if (n_holes_act == 3 .and. n_particles_act == 0) then ! first hole @@ -466,6 +480,7 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) delta_e_final(i_state) = delta_e_act(i_state) + delta_e_inactive(i_state) - delta_e_virt(i_state) enddo !write(*,'(100(f16.10,X))'), delta_e_final(1) , delta_e_act(1) , delta_e_inactive(1) , delta_e_virt(1) +!write(*,'(100(f16.10,X))'), delta_e_final(2) , delta_e_act(2) , delta_e_inactive(2) , delta_e_virt(2) end @@ -697,31 +712,18 @@ subroutine get_delta_e_dyall_fast(det_1,det_2,delta_e_final) enddo else if (n_holes_act == 1 .and. n_particles_act == 2) then - ! First find the particle that has been added from the inactive - ! - integer :: spin_hole_inact, spin_hole_part_act - spin_hole_inact = list_holes_inact(1,2) - -! ! by convention, you first make a movement in the cas -! ! first hole - i_hole_act = hole_list_practical(2,1) - if(particle_list_practical(1,1) == spin_hole_inact)then -! ! first particle - i_particle_act = particle_list_practical(2,2) -! ! second particle - j_particle_act = particle_list_practical(1,2) - else if (particle_list_practical(1,2) == spin_hole_inact)then -! ! first particle - i_particle_act = particle_list_practical(1,2) -! ! second particle - j_particle_act = particle_list_practical(2,2) - else - print*, 'pb in n_holes_act == 1 .and. n_particles_act == 2 !!' - stop - endif + ! first hole + ispin = hole_list_practical(1,1) + i_hole_act = hole_list_practical(2,1) + ! first particle + kspin = particle_list_practical(1,1) + i_particle_act = particle_list_practical(2,1) + ! first particle + jspin = particle_list_practical(1,2) + j_particle_act = particle_list_practical(2,2) do i_state = 1, N_states - delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,i_state) + delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,kspin,jspin,ispin,i_state) enddo else if (n_holes_act == 3 .and. n_particles_act == 0) then @@ -782,7 +784,7 @@ subroutine get_delta_e_dyall_fast(det_1,det_2,delta_e_final) do i_state = 1, n_states delta_e_final(i_state) = delta_e_act(i_state) + delta_e_inactive(i_state) - delta_e_virt(i_state) enddo -!write(*,'(100(f16.10,X))'), delta_e_final(1) , delta_e_act(1) , delta_e_inactive(1) , delta_e_virt(1) +!write(*,'(100(f16.10,X))'), delta_e_final(2) , delta_e_act(2) , delta_e_inactive(2) , delta_e_virt(2) end From 6db3da733f7337be07ce7142c31fa685f1702175 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 17 Jan 2017 16:05:18 -0600 Subject: [PATCH 13/64] Fix 404: Update Zlib Url. --- configure | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/configure b/configure index cf8d1e03..85285f9b 100755 --- a/configure +++ b/configure @@ -102,7 +102,7 @@ curl = Info( default_path=join(QP_ROOT_BIN, "curl")) zlib = Info( - url='http://www.zlib.net/zlib-1.2.10.tar.gz', + url='http://www.zlib.net/zlib-1.2.11.tar.gz', description=' zlib', default_path=join(QP_ROOT_LIB, "libz.a")) From 9d66d26b8d445178ced9438ac625e871d26aee5e Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 19 Jan 2017 16:01:38 -0600 Subject: [PATCH 14/64] Delete ifort_knl.cfg --- config/ifort_knl.cfg | 64 -------------------------------------------- 1 file changed, 64 deletions(-) delete mode 100644 config/ifort_knl.cfg diff --git a/config/ifort_knl.cfg b/config/ifort_knl.cfg deleted file mode 100644 index c2bf49a6..00000000 --- a/config/ifort_knl.cfg +++ /dev/null @@ -1,64 +0,0 @@ -# Common flags -############## -# -# -mkl=[parallel|sequential] : Use the MKL library -# --ninja : Allow the utilisation of ninja. It is mandatory ! -# --align=32 : Align all provided arrays on a 32-byte boundary -# -[COMMON] -FC : ifort -LAPACK_LIB : -mkl=parallel -IRPF90 : irpf90 -IRPF90_FLAGS : --ninja --align=64 - -# Global options -################ -# -# 1 : Activate -# 0 : Deactivate -# -[OPTION] -MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below -CACHE : 1 ; Enable cache_compile.py -OPENMP : 1 ; Append OpenMP flags - -# Optimization flags -#################### -# -# -xHost : Compile a binary optimized for the current architecture -# -O2 : O3 not better than O2. -# -ip : Inter-procedural optimizations -# -ftz : Flushes denormal results to zero -# -[OPT] -FC : -traceback -FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g - -# Profiling flags -################# -# -[PROFILE] -FC : -p -g -traceback -FCFLAGS : -xSSE4.2 -O2 -ip -ftz - -# Debugging flags -################# -# -# -traceback : Activate backtrace on runtime -# -fpe0 : All floating point exaceptions -# -C : Checks uninitialized variables, array subscripts, etc... -# -g : Extra debugging information -# -xSSE2 : Valgrind needs a very simple x86 executable -# -[DEBUG] -FC : -g -traceback -FCFLAGS : -xSSE2 -C -fpe0 -IRPF90_FLAGS : --openmp - -# OpenMP flags -################# -# -[OPENMP] -FC : -qopenmp -IRPF90_FLAGS : --openmp - From f69d458ab68d7424c31dbff85df1de4d01dc96b8 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 19 Jan 2017 16:03:57 -0600 Subject: [PATCH 15/64] Update module_handler.py --- scripts/module/module_handler.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py index e2c596d1..b49609b3 100755 --- a/scripts/module/module_handler.py +++ b/scripts/module/module_handler.py @@ -298,7 +298,7 @@ if __name__ == '__main__': # Don't update if we are not in the main repository from is_master_repository import is_master_repository if not is_master_repository: - print 'Not in the master repo' + print >> sys.stderr, 'Not in the master repo' sys.exit() path = os.path.join(module_abs, ".gitignore") From 06413b9b597dab718466ae502650ffe6808ea1e2 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 19 Jan 2017 16:05:15 -0600 Subject: [PATCH 16/64] Update pot_ao_pseudo_ints.irp.f --- src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f | 4 ---- 1 file changed, 4 deletions(-) diff --git a/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f b/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f index c6737dac..6f1fd905 100644 --- a/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f +++ b/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f @@ -4,10 +4,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)] ! Pseudo-potential integrals END_DOC - - print*, 'Hi from ao_pseudo_integral' - print*, read_ao_one_integrals - if (read_ao_one_integrals) then call read_one_e_integrals('ao_pseudo_integral', ao_pseudo_integral,& size(ao_pseudo_integral,1), size(ao_pseudo_integral,2)) From 6d37f3202d16e7d6ef6f5130ec8d6b72dbf72bad Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 19 Jan 2017 16:06:54 -0600 Subject: [PATCH 17/64] Update map_module.f90 --- src/Utils/map_module.f90 | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/src/Utils/map_module.f90 b/src/Utils/map_module.f90 index 1d09e4e0..6a27ee9e 100644 --- a/src/Utils/map_module.f90 +++ b/src/Utils/map_module.f90 @@ -19,16 +19,16 @@ module map_module use omp_lib use iso_fortran_env - integer, parameter :: integral_kind = 16 ! 8 + integer, parameter :: integral_kind = 8 - integer, parameter :: cache_key_kind = 4 ! 2 - integer, parameter :: cache_map_size_kind = 8 ! 4 + integer, parameter :: cache_key_kind = 2 + integer, parameter :: cache_map_size_kind = 4 - integer, parameter :: key_kind = 16 !8 - integer, parameter :: map_size_kind =16 ! 8 + integer, parameter :: key_kind = 8 + integer, parameter :: map_size_kind = 8 - integer, parameter :: map_shift = -31 !-15 -!integer*8, parameter :: map_mask = ibset(0_8,15)-1_8 + integer, parameter :: map_shift = -15 +integer*8, parameter :: map_mask = ibset(0_8,15)-1_8 integer(kind=int16), parameter :: z_kind = 0 integer(kind=int16), parameter :: o_kind = 1 @@ -50,8 +50,8 @@ module map_module integer*8, pointer :: consolidated_idx(:) logical :: sorted logical :: consolidated -! integer(kind=map_size_kind) :: map_size -! integer(kind=map_size_kind) :: n_elements + integer(kind=map_size_kind) :: map_size + integer(kind=map_size_kind) :: n_elements integer(kind=int16) :: map_size integer(kind=int16) :: n_elements From 44ccc24e72f80f3d89402027bbdd4ff0d73331cd Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 19 Jan 2017 16:29:50 -0600 Subject: [PATCH 18/64] Restaure map_module.f90 --- src/Utils/map_module.f90 | 16 +++------------- 1 file changed, 3 insertions(+), 13 deletions(-) diff --git a/src/Utils/map_module.f90 b/src/Utils/map_module.f90 index 1a42bfde..80260233 100644 --- a/src/Utils/map_module.f90 +++ b/src/Utils/map_module.f90 @@ -17,7 +17,6 @@ module map_module ! should be called before getting data from the map. use omp_lib - use iso_fortran_env integer, parameter :: integral_kind = 8 @@ -28,11 +27,7 @@ module map_module integer, parameter :: map_size_kind = 8 integer, parameter :: map_shift = -15 -integer*8, parameter :: map_mask = ibset(0_8,15)-1_8 - - integer(kind=int16), parameter :: z_kind = 0 - integer(kind=int16), parameter :: o_kind = 1 - integer(kind=int16), parameter :: map_mask = ibset(z_kind,15)-o_kind + integer*8, parameter :: map_mask = ibset(0_8,15)-1_8 type cache_map_type real(integral_kind), pointer :: value(:) @@ -50,13 +45,8 @@ integer*8, parameter :: map_mask = ibset(0_8,15)-1_8 integer*8, pointer :: consolidated_idx(:) logical :: sorted logical :: consolidated - integer(kind=map_size_kind) :: map_size - integer(kind=map_size_kind) :: n_elements - - integer(kind=int16) :: map_size - integer(kind=int16) :: n_elements - - + integer(map_size_kind) :: map_size + integer(map_size_kind) :: n_elements integer(omp_lock_kind) :: lock end type map_type From 3ddebd189214e1de1d740d6fe4e948403f2a6be8 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 19 Jan 2017 16:31:46 -0600 Subject: [PATCH 19/64] Update configure --- configure | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/configure b/configure index a602eced..85285f9b 100755 --- a/configure +++ b/configure @@ -122,7 +122,7 @@ docopt = Info( default_path=join(QP_ROOT_INSTALL, "docopt")) resultsFile = Info( - url='{head}/TApplencourt/resultsFile/{tail}'.format(**path_github), + url='{head}/LCPQ/resultsFile/{tail}'.format(**path_github), description=' resultsFile', default_path=join(QP_ROOT_INSTALL, "resultsFile")) From 1056b8172b37508e9921a79093a716353859e04e Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 19 Jan 2017 16:39:27 -0600 Subject: [PATCH 20/64] Update configure --- configure | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/configure b/configure index a602eced..4cb8f819 100755 --- a/configure +++ b/configure @@ -112,7 +112,7 @@ patch = Info( default_path=join(QP_ROOT_BIN, "patch")) irpf90 = Info( - url='{head}/LCPQ/irpf90/{tail}'.format(**path_github), + url='{head}/TApplencourt/irpf90/{tail}'.format(**path_github), description=' IRPF90', default_path=join(QP_ROOT_BIN, "irpf90")) From 933efb26f6b87a67a8ce74198874555eb0be79de Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Wed, 25 Jan 2017 19:58:10 -0600 Subject: [PATCH 21/64] Update sort.irp.f --- src/Utils/sort.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Utils/sort.irp.f b/src/Utils/sort.irp.f index b0decc33..4f16dd08 100644 --- a/src/Utils/sort.irp.f +++ b/src/Utils/sort.irp.f @@ -156,7 +156,7 @@ BEGIN_TEMPLATE iorder(i) = i0 enddo - end subroutine heap_$Xsort$big + end subroutine heap_$Xsort_big subroutine $Xsort(x,iorder,isize) implicit none From 885ae024587b97d11ab2089f37ac79b2c68e590e Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Wed, 25 Jan 2017 20:06:48 -0600 Subject: [PATCH 22/64] Update sort.irp.f --- src/Utils/sort.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Utils/sort.irp.f b/src/Utils/sort.irp.f index 4f16dd08..dd7fbc33 100644 --- a/src/Utils/sort.irp.f +++ b/src/Utils/sort.irp.f @@ -248,7 +248,7 @@ BEGIN_TEMPLATE iorder(j+1_8) = i0 enddo - end subroutine insertion_$Xsort + end subroutine insertion_$Xsort_big subroutine $Xset_order_big(x,iorder,isize) implicit none From 191df237d7962ce64ede5bd689c4a5b1f9652f2f Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Wed, 25 Jan 2017 20:14:11 -0600 Subject: [PATCH 23/64] Update selection.irp.f --- plugins/Full_CI_ZMQ/selection.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/plugins/Full_CI_ZMQ/selection.irp.f b/plugins/Full_CI_ZMQ/selection.irp.f index 3f351004..b0078b18 100644 --- a/plugins/Full_CI_ZMQ/selection.irp.f +++ b/plugins/Full_CI_ZMQ/selection.irp.f @@ -112,7 +112,7 @@ double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2) if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1 get_phase_bi = res(iand(np,1_1)) -end subroutine +end function From 1f42b7092a72af16bd26f40e576f456f842f88e7 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Wed, 25 Jan 2017 20:19:34 -0600 Subject: [PATCH 24/64] Update selection.irp.f --- plugins/CAS_SD_ZMQ/selection.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/plugins/CAS_SD_ZMQ/selection.irp.f b/plugins/CAS_SD_ZMQ/selection.irp.f index f90ee488..33aab57d 100644 --- a/plugins/CAS_SD_ZMQ/selection.irp.f +++ b/plugins/CAS_SD_ZMQ/selection.irp.f @@ -112,7 +112,7 @@ double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2) if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1 get_phase_bi = res(iand(np,1_1)) -end subroutine +end function From f850e2ff2bb06537c00647bfa2488a6ee7feb324 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Wed, 25 Jan 2017 20:23:45 -0600 Subject: [PATCH 25/64] Update dressing.irp.f --- plugins/mrcepa0/dressing.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/plugins/mrcepa0/dressing.irp.f b/plugins/mrcepa0/dressing.irp.f index c772e2aa..ea8efee2 100644 --- a/plugins/mrcepa0/dressing.irp.f +++ b/plugins/mrcepa0/dressing.irp.f @@ -691,7 +691,7 @@ subroutine getHP(a,h,p,Nint) end do lh h = deg !isInCassd = .true. -end function +end subroutine BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij, (N_det_ref,N_det_non_ref,N_states) ] From f7bf046c39ec75dbd96d299bf3cad1e1e521bcb0 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 26 Jan 2017 07:56:16 -0600 Subject: [PATCH 26/64] TApplencourt IRPF90 -> LCPQ --- configure | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/configure b/configure index ee7b2bcb..85285f9b 100755 --- a/configure +++ b/configure @@ -112,7 +112,7 @@ patch = Info( default_path=join(QP_ROOT_BIN, "patch")) irpf90 = Info( - url='{head}/TApplencourt/irpf90/{tail}'.format(**path_github), + url='{head}/LCPQ/irpf90/{tail}'.format(**path_github), description=' IRPF90', default_path=join(QP_ROOT_BIN, "irpf90")) From b725005c430ffbd8b0d8eaa1f5bc9ab4256f7eaa Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Thu, 26 Jan 2017 07:59:28 -0600 Subject: [PATCH 27/64] Remove `irpf90.make` in dependency --- scripts/compilation/qp_create_ninja.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py index b495019a..780a7a91 100755 --- a/scripts/compilation/qp_create_ninja.py +++ b/scripts/compilation/qp_create_ninja.py @@ -476,7 +476,7 @@ def ninja_irpf90_make_build(path_module, l_needed_molule, d_irp): # ~#~#~#~#~#~ # l_creation = [join(path_module.abs, i) - for i in ["irpf90.make", "irpf90_entities", "tags", + for i in ["irpf90_entities", "tags", "IRPF90_temp/build.ninja"]] str_creation = " ".join(l_creation) From 8c1569df3117f70e4395c5fcab18787567adfcd2 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 31 Jan 2017 14:16:38 -0600 Subject: [PATCH 28/64] Update configure --- configure | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/configure b/configure index 85285f9b..ee7b2bcb 100755 --- a/configure +++ b/configure @@ -112,7 +112,7 @@ patch = Info( default_path=join(QP_ROOT_BIN, "patch")) irpf90 = Info( - url='{head}/LCPQ/irpf90/{tail}'.format(**path_github), + url='{head}/TApplencourt/irpf90/{tail}'.format(**path_github), description=' IRPF90', default_path=join(QP_ROOT_BIN, "irpf90")) From 22afa1ea56d6401df369a686a2a2c1dc242083ad Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 31 Jan 2017 15:55:28 -0600 Subject: [PATCH 29/64] Missing PROVIDE --- plugins/MRCC_Utils/amplitudes.irp.f | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/plugins/MRCC_Utils/amplitudes.irp.f b/plugins/MRCC_Utils/amplitudes.irp.f index 0e6a4cf4..48c8b7d7 100644 --- a/plugins/MRCC_Utils/amplitudes.irp.f +++ b/plugins/MRCC_Utils/amplitudes.irp.f @@ -126,6 +126,7 @@ END_PROVIDER wk += 1 do s=1,N_states active_excitation_to_determinants_val(s,wk, ppp) = psi_ref_coef(lref(i), s) + enddo active_excitation_to_determinants_idx(wk, ppp) = i else if(lref(i) < 0) then @@ -158,7 +159,7 @@ END_PROVIDER double precision, allocatable :: t(:), A_val_mwen(:,:), As2_val_mwen(:,:) integer, allocatable :: A_ind_mwen(:) double precision :: sij - PROVIDE psi_non_ref + PROVIDE psi_non_ref active_excitation_to_determinants_val mrcc_AtA_ind(:) = 0 mrcc_AtA_val(:,:) = 0.d0 @@ -166,7 +167,6 @@ END_PROVIDER mrcc_N_col(:) = 0 AtA_size = 0 - !$OMP PARALLEL default(none) shared(k, active_excitation_to_determinants_idx,& !$OMP active_excitation_to_determinants_val, hh_nex) & !$OMP private(at_row, a_col, t, i, r1, r2, wk, A_ind_mwen, A_val_mwen,& From c204a890de4a324c9711f3a7a0111d813eb4c739 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 31 Jan 2017 16:01:06 -0600 Subject: [PATCH 30/64] Missing PROVIDE --- plugins/MRCC_Utils/amplitudes.irp.f | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/plugins/MRCC_Utils/amplitudes.irp.f b/plugins/MRCC_Utils/amplitudes.irp.f index 48c8b7d7..6f3d2b0c 100644 --- a/plugins/MRCC_Utils/amplitudes.irp.f +++ b/plugins/MRCC_Utils/amplitudes.irp.f @@ -89,7 +89,8 @@ END_PROVIDER double precision :: phase logical :: ok integer, external :: searchDet - + + PROVIDE psi_non_ref_sorted_idx !$OMP PARALLEL default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int,& !$OMP active_excitation_to_determinants_val, active_excitation_to_determinants_idx)& From 78c47519daf1f3e8975f07fef14f2b0811b4d6a1 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 31 Jan 2017 16:07:41 -0600 Subject: [PATCH 31/64] Missing PROVIDE --- plugins/MRCC_Utils/amplitudes.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/plugins/MRCC_Utils/amplitudes.irp.f b/plugins/MRCC_Utils/amplitudes.irp.f index 6f3d2b0c..f9cb51ad 100644 --- a/plugins/MRCC_Utils/amplitudes.irp.f +++ b/plugins/MRCC_Utils/amplitudes.irp.f @@ -90,7 +90,7 @@ END_PROVIDER logical :: ok integer, external :: searchDet - PROVIDE psi_non_ref_sorted_idx + PROVIDE psi_non_ref_sorted_idx psi_ref_coef !$OMP PARALLEL default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int,& !$OMP active_excitation_to_determinants_val, active_excitation_to_determinants_idx)& From 71c7f2619ae5beb130514b5d7bd745520006097e Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 31 Jan 2017 16:18:48 -0600 Subject: [PATCH 32/64] Missing PROVIDE --- plugins/mrcepa0/dressing.irp.f | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/plugins/mrcepa0/dressing.irp.f b/plugins/mrcepa0/dressing.irp.f index ea8efee2..3579e3c8 100644 --- a/plugins/mrcepa0/dressing.irp.f +++ b/plugins/mrcepa0/dressing.irp.f @@ -716,6 +716,9 @@ end subroutine integer :: II, blok integer*8, save :: notf = 0 + + PROVIDE psi_ref_coef psi_non_ref_coef + call wall_time(wall) allocate(idx_sorted_bit(N_det), sortRef(N_int,2,N_det_ref)) @@ -839,8 +842,7 @@ END_PROVIDER delta_sub_ij(:,:,:) = 0d0 delta_sub_ii(:,:) = 0d0 - provide mo_bielec_integrals_in_map - + provide mo_bielec_integrals_in_map N_det_non_ref psi_ref_coef psi_non_ref_coef !$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_sub_ij, delta_sub_ii) & !$OMP private(i, J, k, degree, degree2, l, deg, ni) & From 693efab41c85295f2b8843dab32e83ef49cb0e7c Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 31 Jan 2017 17:09:56 -0600 Subject: [PATCH 33/64] Update configure --- configure | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/configure b/configure index ee7b2bcb..85285f9b 100755 --- a/configure +++ b/configure @@ -112,7 +112,7 @@ patch = Info( default_path=join(QP_ROOT_BIN, "patch")) irpf90 = Info( - url='{head}/TApplencourt/irpf90/{tail}'.format(**path_github), + url='{head}/LCPQ/irpf90/{tail}'.format(**path_github), description=' IRPF90', default_path=join(QP_ROOT_BIN, "irpf90")) From de209b3fa85b04f4498dac2df96b571b2ba9a48c Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 3 Feb 2017 11:51:22 +0100 Subject: [PATCH 34/64] pouet --- plugins/MRPT/MRPT_Utils.main.irp.f | 9 ++- plugins/MRPT/print_1h2p.irp.f | 18 +++-- plugins/MRPT_Utils/EZFIO.cfg | 13 ++++ plugins/MRPT_Utils/energies_cas.irp.f | 7 ++ plugins/MRPT_Utils/ezfio_interface.irp.f | 38 +++++++++++ plugins/MRPT_Utils/mrpt_dress.irp.f | 18 ++--- plugins/MRPT_Utils/mrpt_utils.irp.f | 76 +++++++++++++++++---- plugins/MRPT_Utils/new_way.irp.f | 60 ++++++++-------- plugins/MRPT_Utils/psi_active_prov.irp.f | 2 +- plugins/Psiref_CAS/psi_ref.irp.f | 11 +++ plugins/loc_cele/loc.f | 2 +- plugins/loc_cele/loc_cele.irp.f | 41 +++++++---- plugins/loc_cele/loc_exchange_int_act.irp.f | 9 +-- src/Integrals_Monoelec/pot_ao_ints.irp.f | 2 +- 14 files changed, 227 insertions(+), 79 deletions(-) diff --git a/plugins/MRPT/MRPT_Utils.main.irp.f b/plugins/MRPT/MRPT_Utils.main.irp.f index e5d925a3..af3713c5 100644 --- a/plugins/MRPT/MRPT_Utils.main.irp.f +++ b/plugins/MRPT/MRPT_Utils.main.irp.f @@ -19,8 +19,8 @@ subroutine routine_3 do i = 1, N_States print*,'State',i write(*,'(A12,X,I3,A3,XX,F16.10)') ' PT2 ', i,' = ', second_order_pt_new(i) - write(*,'(A12,X,I3,A3,XX,F16.09)') ' E ', i,' = ', CI_energy(i) - write(*,'(A12,X,I3,A3,XX,F16.09)') ' E+PT2 ', i,' = ', CI_energy(i)+second_order_pt_new(i) + write(*,'(A12,X,I3,A3,XX,F16.09)') ' E ', i,' = ', psi_ref_average_value(i) + write(*,'(A12,X,I3,A3,XX,F16.09)') ' E+PT2 ', i,' = ', psi_ref_average_value(i)+second_order_pt_new(i) write(*,'(A12,X,I3,A3,XX,F16.09)') ' E dressed ', i,' = ', CI_dressed_pt2_new_energy(i) write(*,'(A12,X,I3,A3,XX,F16.09)') ' S^2 ', i,' = ', CI_dressed_pt2_new_eigenvectors_s2(i) print*,'coef before and after' @@ -28,6 +28,11 @@ subroutine routine_3 print*,psi_ref_coef(j,i),CI_dressed_pt2_new_eigenvectors(j,i) enddo enddo + if(save_heff_eigenvectors)then + call save_wavefunction_general(N_det_ref,N_states_diag_heff,psi_ref,N_det_ref,CI_dressed_pt2_new_eigenvectors) + endif +! print*, 'neutral = ',psi_ref_coef(1,1),CI_dressed_pt2_new_eigenvectors(1,1) +! print*, 'ionic = ',psi_ref_coef(3,1),CI_dressed_pt2_new_eigenvectors(3,1) end diff --git a/plugins/MRPT/print_1h2p.irp.f b/plugins/MRPT/print_1h2p.irp.f index 2739340b..85ddcda8 100644 --- a/plugins/MRPT/print_1h2p.irp.f +++ b/plugins/MRPT/print_1h2p.irp.f @@ -9,11 +9,19 @@ subroutine routine_2 implicit none integer :: i,j,degree double precision :: hij -!provide one_creat_virt - do i =1, n_act_orb - write(*,'(I3,x,100(F16.10,X))')i,one_creat(i,:,1) -! write(*,'(I3,x,100(F16.10,X))')i,one_anhil_one_creat(1,4,1,2,1) -! + do i =1, n_core_inact_orb + write(*,'(I3,x,100(F16.10,X))')list_core_inact(i),fock_core_inactive_total_spin_trace(list_core_inact(i),1) + enddo + print*,'' + do i =1, n_virt_orb + write(*,'(I3,x,100(F16.10,X))')list_virt(i),fock_virt_total_spin_trace(list_virt(i),1) + enddo + stop + do i = 1, n_virt_orb + do j = 1, n_inact_orb + if(dabs(one_anhil_one_creat_inact_virt(j,i,1)) .lt. 1.d-10)cycle + write(*,'(I3,x,I3,X,100(F16.10,X))')list_virt(i),list_inact(j),one_anhil_one_creat_inact_virt(j,i,1) + enddo enddo diff --git a/plugins/MRPT_Utils/EZFIO.cfg b/plugins/MRPT_Utils/EZFIO.cfg index 948aa735..db7b127a 100644 --- a/plugins/MRPT_Utils/EZFIO.cfg +++ b/plugins/MRPT_Utils/EZFIO.cfg @@ -5,6 +5,13 @@ interface: ezfio,provider,ocaml default: True +[save_heff_eigenvectors] +type: logical +doc: If true, you save the eigenvectors of the effective hamiltonian +interface: ezfio,provider,ocaml +default: False + + [pure_state_specific_mrpt2] type: logical doc: If true, diagonalize the dressed matrix for each state and do a state following of the initial states @@ -12,3 +19,9 @@ interface: ezfio,provider,ocaml default: True +[N_states_diag_heff] +type: States_number +doc: Number of eigenvectors obtained with the effective hamiltonian +interface: ezfio,provider,ocaml +default: 1 + diff --git a/plugins/MRPT_Utils/energies_cas.irp.f b/plugins/MRPT_Utils/energies_cas.irp.f index 8f6a7eb6..f8782bec 100644 --- a/plugins/MRPT_Utils/energies_cas.irp.f +++ b/plugins/MRPT_Utils/energies_cas.irp.f @@ -617,6 +617,9 @@ END_PROVIDER thresh_norm = 1.d-20 +!do i = 1, N_det_ref +! print*, psi_ref_coef(i,1) +!enddo do vorb = 1,n_virt_orb @@ -645,6 +648,10 @@ END_PROVIDER double precision :: coef,contrib coef = psi_ref_coef(i,j) !* psi_ref_coef(i,j) psi_in_out_coef(i,j) = coef * hij +! if(vorb == 1.and. iorb == 1)then +! if(vorb == 1.and. iorb == 3)then +! print*, i,hij,coef +! endif norm(j,ispin) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j) enddo enddo diff --git a/plugins/MRPT_Utils/ezfio_interface.irp.f b/plugins/MRPT_Utils/ezfio_interface.irp.f index ebe0bf52..91c7ea63 100644 --- a/plugins/MRPT_Utils/ezfio_interface.irp.f +++ b/plugins/MRPT_Utils/ezfio_interface.irp.f @@ -22,6 +22,44 @@ BEGIN_PROVIDER [ logical, do_third_order_1h1p ] END_PROVIDER +BEGIN_PROVIDER [ logical, save_heff_eigenvectors ] + implicit none + BEGIN_DOC +! If true, you save the eigenvectors of the effective hamiltonian + END_DOC + + logical :: has + PROVIDE ezfio_filename + + call ezfio_has_mrpt_utils_save_heff_eigenvectors(has) + if (has) then + call ezfio_get_mrpt_utils_save_heff_eigenvectors(save_heff_eigenvectors) + else + print *, 'mrpt_utils/save_heff_eigenvectors not found in EZFIO file' + stop 1 + endif + +END_PROVIDER + +BEGIN_PROVIDER [ integer, n_states_diag_heff ] + implicit none + BEGIN_DOC +! Number of eigenvectors obtained with the effective hamiltonian + END_DOC + + logical :: has + PROVIDE ezfio_filename + + call ezfio_has_mrpt_utils_n_states_diag_heff(has) + if (has) then + call ezfio_get_mrpt_utils_n_states_diag_heff(n_states_diag_heff) + else + print *, 'mrpt_utils/n_states_diag_heff not found in EZFIO file' + stop 1 + endif + +END_PROVIDER + BEGIN_PROVIDER [ logical, pure_state_specific_mrpt2 ] implicit none BEGIN_DOC diff --git a/plugins/MRPT_Utils/mrpt_dress.irp.f b/plugins/MRPT_Utils/mrpt_dress.irp.f index f241d35a..1fd8cb03 100644 --- a/plugins/MRPT_Utils/mrpt_dress.irp.f +++ b/plugins/MRPT_Utils/mrpt_dress.irp.f @@ -117,19 +117,15 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip do i_state = 1, N_states delta_e(i_state) = 1.d+20 enddo - !else if(degree_scalar== 1)then else call get_delta_e_dyall(psi_ref(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e) - !if(dabs(delta_e(2)) .le. dabs(0.01d0))then - !print*, delta_e(2) - !call debug_det(psi_ref(1,1,index_i),N_int) - !call debug_det(tq(1,1,i_alpha),N_int) - !endif - - !else - !do i_state = 1, N_states - ! delta_e(i_state) = 1.d+20 - !enddo + + ! !!!!!!!!!!!!! SHIFTED BK + ! double precision :: hjj + ! call i_h_j(tq(1,1,i_alpha),tq(1,1,i_alpha),Nint,hjj) + ! delta_e(1) = CI_electronic_energy(1) - hjj + ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + endif hij_array(index_i) = hialpha do i_state = 1,N_states diff --git a/plugins/MRPT_Utils/mrpt_utils.irp.f b/plugins/MRPT_Utils/mrpt_utils.irp.f index 09efc536..35940404 100644 --- a/plugins/MRPT_Utils/mrpt_utils.irp.f +++ b/plugins/MRPT_Utils/mrpt_utils.irp.f @@ -48,6 +48,8 @@ do i = 1, N_det_ref write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state) do j = 1, N_det_ref +! print*, accu +! print*,delta_ij_tmp(j,i,i_state) , psi_ref_coef(i,i_state) , psi_ref_coef(j,i_state) accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo @@ -65,11 +67,41 @@ write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state) do j = 1, N_det_ref accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo enddo + double precision :: accu_diag,accu_non_diag + accu_diag = 0.d0 + accu_non_diag = 0.d0 + do i = 1, N_det_ref + accu_diag += delta_ij_tmp(i,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(i,i_state) + do j = 1, N_det_ref + if(i == j)cycle + accu_non_diag += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) + enddo + enddo second_order_pt_new_1h1p(i_state) = accu(i_state) enddo + !double precision :: neutral, ionic + !neutral = 0.d0 + !do i = 1, 2 + ! do j = 1, N_det_ref + ! neutral += psi_ref_coef(j,1) * delta_ij_tmp(j,i,1) * psi_ref_coef(i,1) + ! enddo + !enddo + !do i = 3, 4 + ! do j = 1, N_det_ref + ! ionic += psi_ref_coef(j,1) * delta_ij_tmp(j,i,1) * psi_ref_coef(i,1) + ! enddo + !enddo + !neutral = delta_ij_tmp(1,1,1) * psi_ref_coef(1,1)**2 + delta_ij_tmp(2,2,1) * psi_ref_coef(2,1)**2 & + ! + delta_ij_tmp(1,2,1) * psi_ref_coef(1,1)* psi_ref_coef(2,1) + delta_ij_tmp(2,1,1) * psi_ref_coef(1,1)* psi_ref_coef(2,1) + !ionic = delta_ij_tmp(3,3,1) * psi_ref_coef(3,1)**2 + delta_ij_tmp(4,4,1) * psi_ref_coef(4,1)**2 & + ! + delta_ij_tmp(3,4,1) * psi_ref_coef(3,1)* psi_ref_coef(4,1) + delta_ij_tmp(4,3,1) * psi_ref_coef(3,1)* psi_ref_coef(4,1) + !neutral = delta_ij_tmp(1,1,1) + !ionic = delta_ij_tmp(3,3,1) + !print*, 'neutral = ',neutral + !print*, 'ionic = ',ionic print*, '1h1p = ',accu ! 1h1p third order @@ -167,6 +199,22 @@ second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state) enddo print*, '2h2p = ',contrib_2h2p(:) + + !! 2h2p old fashion + !delta_ij_tmp = 0.d0 + !call H_apply_mrpt_2h2p(delta_ij_tmp,N_det_ref) + !accu = 0.d0 + !do i_state = 1, N_states + !do i = 1, N_det_ref + ! write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state) + ! do j = 1, N_det_ref + ! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) + ! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + ! enddo + !enddo + !second_order_pt_new_2h2p(i_state) = accu(i_state) + !enddo + !print*, '2h2p = ',accu ! total @@ -234,6 +282,8 @@ END_PROVIDER implicit none integer :: i,j,i_state double precision :: hij + double precision :: accu(N_states) + accu = 0.d0 do i_state = 1, N_states do i = 1,N_det_ref do j = 1,N_det_ref @@ -241,14 +291,16 @@ END_PROVIDER Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) = hij & + 0.5d0 * ( delta_ij(j,i,i_state) + delta_ij(i,j,i_state) ) ! Hmatrix_dressed_pt2_new_symmetrized(i,j,i_state) = Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) + accu(i_State) += psi_ref_coef(i,i_State) * Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) * psi_ref_coef(j,i_State) enddo enddo enddo + print*, 'accu = ',accu + nuclear_repulsion END_PROVIDER - BEGIN_PROVIDER [ double precision, CI_electronic_dressed_pt2_new_energy, (N_states_diag) ] - &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors, (N_det_ref,N_states_diag) ] - &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors_s2, (N_states_diag) ] + BEGIN_PROVIDER [ double precision, CI_electronic_dressed_pt2_new_energy, (N_states_diag_heff) ] + &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors, (N_det_ref,N_states_diag_heff) ] + &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors_s2, (N_states_diag_heff) ] BEGIN_DOC ! Eigenvectors/values of the CI matrix END_DOC @@ -269,14 +321,14 @@ END_PROVIDER double precision :: overlap(N_det_ref) double precision, allocatable :: psi_tmp(:) - ! Guess values for the "N_states_diag" states of the CI_dressed_pt2_new_eigenvectors + ! Guess values for the "N_states_diag_heff" states of the CI_dressed_pt2_new_eigenvectors do j=1,min(N_states,N_det_ref) do i=1,N_det_ref CI_dressed_pt2_new_eigenvectors(i,j) = psi_ref_coef(i,j) enddo enddo - do j=min(N_states,N_det_ref)+1,N_states_diag + do j=min(N_states,N_det_ref)+1,N_states_diag_heff do i=1,N_det_ref CI_dressed_pt2_new_eigenvectors(i,j) = 0.d0 enddo @@ -408,13 +460,13 @@ END_PROVIDER print*,'' print*,'!!!!!!!! WARNING !!!!!!!!!' print*,' Within the ',N_det_ref,'determinants selected' - print*,' and the ',N_states_diag,'states requested' + print*,' and the ',N_states_diag_heff,'states requested' print*,' We did not find any state with S^2 values close to ',expected_s2 print*,' We will then set the first N_states eigenvectors of the H matrix' print*,' as the CI_dressed_pt2_new_eigenvectors' print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space' print*,'' - do j=1,min(N_states_diag,N_det_ref) + do j=1,min(N_states_diag_heff,N_det_ref) do i=1,N_det_ref CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j) enddo @@ -426,8 +478,8 @@ END_PROVIDER deallocate(s2_eigvalues) else call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2,eigenvectors,N_det_ref,psi_det,N_int,& - min(N_det_ref,N_states_diag),size(eigenvectors,1)) - ! Select the "N_states_diag" states of lowest energy + min(N_det_ref,N_states_diag_heff),size(eigenvectors,1)) + ! Select the "N_states_diag_heff" states of lowest energy do j=1,min(N_det_ref,N_states) do i=1,N_det_ref CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j) @@ -444,7 +496,7 @@ END_PROVIDER END_PROVIDER -BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_energy, (N_states_diag) ] +BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_energy, (N_states_diag_heff) ] implicit none BEGIN_DOC ! N_states lowest eigenvalues of the CI matrix @@ -453,7 +505,7 @@ BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_energy, (N_states_diag) ] integer :: j character*(8) :: st call write_time(output_determinants) - do j=1,N_states_diag + do j=1,N_states_diag_heff CI_dressed_pt2_new_energy(j) = CI_electronic_dressed_pt2_new_energy(j) + nuclear_repulsion write(st,'(I4)') j call write_double(output_determinants,CI_dressed_pt2_new_energy(j),'Energy of state '//trim(st)) diff --git a/plugins/MRPT_Utils/new_way.irp.f b/plugins/MRPT_Utils/new_way.irp.f index dc921551..3cfa7154 100644 --- a/plugins/MRPT_Utils/new_way.irp.f +++ b/plugins/MRPT_Utils/new_way.irp.f @@ -499,9 +499,9 @@ subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p) do r = 1, n_virt_orb ! First virtual rorb = list_virt(r) do ispin = 1, 2 ! spin of the couple a-a^dagger (i,r) - do state_target = 1, N_states - coef_det_pert(i,r,ispin,state_target,1) += coef_det_pert(i,r,ispin,state_target,2) - enddo + !do state_target = 1, N_states + ! coef_det_pert(i,r,ispin,state_target,1) += coef_det_pert(i,r,ispin,state_target,2) + !enddo do inint = 1, N_int det_tmp(inint,1) = det_pert(inint,1,i,r,ispin) @@ -509,34 +509,34 @@ subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p) enddo do jdet = 1, idx(0) ! - if(idx(jdet).ne.idet)then - call get_mono_excitation(psi_ref(1,1,idet),psi_ref(1,1,idx(jdet)),exc,phase,N_int) - if (exc(0,1,1) == 1) then - ! Mono alpha - aorb = (exc(1,2,1)) !!! a^{\dagger}_a - borb = (exc(1,1,1)) !!! a_{b} - jspin = 1 - else - aorb = (exc(1,2,2)) !!! a^{\dagger}_a - borb = (exc(1,1,2)) !!! a_{b} - jspin = 2 - endif - - call get_excitation_degree(psi_ref(1,1,idx(jdet)),det_tmp,degree_scalar,N_int) - if(degree_scalar .ne. 2)then - print*, 'pb !!!' - print*, degree_scalar - call debug_det(psi_ref(1,1,idx(jdet)),N_int) - call debug_det(det_tmp,N_int) - stop - endif - call get_double_excitation(psi_ref(1,1,idx(jdet)),det_tmp,exc,phase,N_int) double precision :: hij_test - hij_test = 0.d0 - call i_H_j(psi_ref(1,1,idx(jdet)),det_tmp,N_int,hij_test) - do state_target = 1, N_states - matrix_1h1p(idx(jdet),idet,state_target) += hij_test* coef_det_pert(i,r,ispin,state_target,2) - enddo + if(idx(jdet).ne.idet)then + ! call get_mono_excitation(psi_ref(1,1,idet),psi_ref(1,1,idx(jdet)),exc,phase,N_int) + ! if (exc(0,1,1) == 1) then + ! ! Mono alpha + ! aorb = (exc(1,2,1)) !!! a^{\dagger}_a + ! borb = (exc(1,1,1)) !!! a_{b} + ! jspin = 1 + ! else + ! aorb = (exc(1,2,2)) !!! a^{\dagger}_a + ! borb = (exc(1,1,2)) !!! a_{b} + ! jspin = 2 + ! endif + ! + ! call get_excitation_degree(psi_ref(1,1,idx(jdet)),det_tmp,degree_scalar,N_int) + ! if(degree_scalar .ne. 2)then + ! print*, 'pb !!!' + ! print*, degree_scalar + ! call debug_det(psi_ref(1,1,idx(jdet)),N_int) + ! call debug_det(det_tmp,N_int) + ! stop + ! endif + ! call get_double_excitation(psi_ref(1,1,idx(jdet)),det_tmp,exc,phase,N_int) + ! hij_test = 0.d0 + ! call i_H_j(psi_ref(1,1,idx(jdet)),det_tmp,N_int,hij_test) + ! do state_target = 1, N_states + ! matrix_1h1p(idx(jdet),idet,state_target) += hij_test* coef_det_pert(i,r,ispin,state_target,2) + ! enddo else hij_test = 0.d0 call i_H_j(psi_ref(1,1,idet),det_tmp,N_int,hij_test) diff --git a/plugins/MRPT_Utils/psi_active_prov.irp.f b/plugins/MRPT_Utils/psi_active_prov.irp.f index bd31dc1d..95f7479e 100644 --- a/plugins/MRPT_Utils/psi_active_prov.irp.f +++ b/plugins/MRPT_Utils/psi_active_prov.irp.f @@ -468,7 +468,7 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) endif else if (n_holes_act .ge. 2 .and. n_particles_act .ge.2) then do i = 1, N_states - delta_e_act(i_state) = -10000000.d0 + delta_e_act(i_state) = -1.d12 enddo endif diff --git a/plugins/Psiref_CAS/psi_ref.irp.f b/plugins/Psiref_CAS/psi_ref.irp.f index d3b6c28f..0729a540 100644 --- a/plugins/Psiref_CAS/psi_ref.irp.f +++ b/plugins/Psiref_CAS/psi_ref.irp.f @@ -67,3 +67,14 @@ END_PROVIDER END_PROVIDER + + BEGIN_PROVIDER [double precision, electronic_psi_ref_average_value, (N_states)] +&BEGIN_PROVIDER [double precision, psi_ref_average_value, (N_states)] + implicit none + integer :: i,j + call u_0_H_u_0(electronic_psi_ref_average_value,psi_ref_coef,N_det_ref,psi_ref,N_int,N_states,psi_det_size) + do i = 1, N_states + psi_ref_average_value(i) = electronic_psi_ref_average_value(i) + nuclear_repulsion + enddo + +END_PROVIDER diff --git a/plugins/loc_cele/loc.f b/plugins/loc_cele/loc.f index edc3aa7a..ed8b9a76 100644 --- a/plugins/loc_cele/loc.f +++ b/plugins/loc_cele/loc.f @@ -18,7 +18,7 @@ C zprt=.true. niter=1000000 - conv=1.d-8 + conv=1.d-10 C niter=1000000 C conv=1.d-6 diff --git a/plugins/loc_cele/loc_cele.irp.f b/plugins/loc_cele/loc_cele.irp.f index 2d47c633..2dda522e 100644 --- a/plugins/loc_cele/loc_cele.irp.f +++ b/plugins/loc_cele/loc_cele.irp.f @@ -101,10 +101,27 @@ cmoref = 0.d0 irot = 0 - irot(1,1) = 11 - irot(2,1) = 12 - cmoref(15,1,1) = 1.d0 ! - cmoref(14,2,1) = 1.d0 ! + irot(1,1) = 5 + irot(2,1) = 6 + cmoref(6,1,1) = 1d0 + cmoref(26,2,1) = 1d0 + +! !!! H2O +! irot(1,1) = 4 +! irot(2,1) = 5 +! irot(3,1) = 6 +! irot(4,1) = 7 +! ! O pz +! cmoref(5,1,1) = 1.55362d0 +! cmoref(6,1,1) = 1.07578d0 + +! cmoref(5,2,1) = 1.55362d0 +! cmoref(6,2,1) = -1.07578d0 +! ! O px - pz +! ! H1 +! cmoref(16,3,1) = 1.d0 +! ! H1 +! cmoref(21,4,1) = 1.d0 ! ESATRIENE with 3 bonding and anti bonding orbitals ! First bonding orbital for esa @@ -150,19 +167,19 @@ ! ESATRIENE with 1 central bonding and anti bonding orbitals ! AND 4 radical orbitals ! First radical orbital - cmoref(7,1,1) = 1.d0 ! +! cmoref(7,1,1) = 1.d0 ! ! Second radical orbital - cmoref(26,2,1) = 1.d0 ! +! cmoref(26,2,1) = 1.d0 ! ! First bonding orbital - cmoref(45,3,1) = 1.d0 ! - cmoref(64,3,1) = 1.d0 ! +! cmoref(45,3,1) = 1.d0 ! +! cmoref(64,3,1) = 1.d0 ! ! Third radical orbital for esa - cmoref(83,4,1) = 1.d0 ! +! cmoref(83,4,1) = 1.d0 ! ! Fourth radical orbital for esa - cmoref(102,5,1) = 1.d0 ! +! cmoref(102,5,1) = 1.d0 ! ! First anti bonding orbital - cmoref(45,6,1) = 1.d0 ! - cmoref(64,6,1) =-1.d0 ! +! cmoref(45,6,1) = 1.d0 ! +! cmoref(64,6,1) =-1.d0 ! do i = 1, nrot(1) diff --git a/plugins/loc_cele/loc_exchange_int_act.irp.f b/plugins/loc_cele/loc_exchange_int_act.irp.f index f332dd5d..c4dcf75c 100644 --- a/plugins/loc_cele/loc_exchange_int_act.irp.f +++ b/plugins/loc_cele/loc_exchange_int_act.irp.f @@ -19,16 +19,17 @@ program loc_int do j = i+1, n_act_orb jorb = list_act(j) iorder(jorb) = jorb - exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb) + if(list_core_inact_check(jorb) == .False.)then + exchange_int(jorb) = 0.d0 + else + exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb) + endif enddo n_rot += 1 call dsort(exchange_int,iorder,mo_tot_num) indices(n_rot,1) = iorb indices(n_rot,2) = iorder(1) list_core_inact_check(iorder(1)) = .False. - print*,indices(n_rot,1),indices(n_rot,2) - print*,'' - print*,'' enddo print*,'****************************' print*,'-+++++++++++++++++++++++++' diff --git a/src/Integrals_Monoelec/pot_ao_ints.irp.f b/src/Integrals_Monoelec/pot_ao_ints.irp.f index 7116d2c7..aef8a060 100644 --- a/src/Integrals_Monoelec/pot_ao_ints.irp.f +++ b/src/Integrals_Monoelec/pot_ao_ints.irp.f @@ -185,7 +185,7 @@ include 'Utils/constants.include.F' enddo const_factor = dist*rho const = p * dist_integral - if(const_factor > 80.d0)then + if(const_factor > 1000.d0)then NAI_pol_mult = 0.d0 return endif From 4e0c71df10ccf6653fbc802692e6bba4f663965f Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Mon, 6 Feb 2017 21:28:01 +0100 Subject: [PATCH 35/64] density based mrpt2 --- plugins/MRPT/print_1h2p.irp.f | 7 +- plugins/MRPT_Utils/density_matrix_based.irp.f | 193 +++++++++++++++++ plugins/MRPT_Utils/energies_cas.irp.f | 28 ++- plugins/MRPT_Utils/excitations_cas.irp.f | 9 +- plugins/MRPT_Utils/mrpt_dress.irp.f | 17 +- plugins/MRPT_Utils/mrpt_utils.irp.f | 64 +++--- plugins/MRPT_Utils/new_way.irp.f | 5 +- plugins/MRPT_Utils/psi_active_prov.irp.f | 1 + src/Determinants/density_matrix.irp.f | 51 +++++ src/Determinants/two_body_dm_map.irp.f | 199 ++++-------------- 10 files changed, 367 insertions(+), 207 deletions(-) create mode 100644 plugins/MRPT_Utils/density_matrix_based.irp.f diff --git a/plugins/MRPT/print_1h2p.irp.f b/plugins/MRPT/print_1h2p.irp.f index 85ddcda8..b9f6575b 100644 --- a/plugins/MRPT/print_1h2p.irp.f +++ b/plugins/MRPT/print_1h2p.irp.f @@ -2,7 +2,7 @@ program print_1h2p implicit none read_wf = .True. touch read_wf - call routine_2 + call routine end subroutine routine_2 @@ -35,7 +35,8 @@ subroutine routine integer :: i,j,istate accu = 0.d0 matrix_1h2p = 0.d0 - call H_apply_mrpt_2p(matrix_1h2p,N_det_ref) +!call H_apply_mrpt_1h2p(matrix_1h2p,N_det_ref) + call give_1h2p_contrib(matrix_1h2p) do istate = 1, N_states do i = 1, N_det do j = 1, N_det @@ -44,6 +45,8 @@ subroutine routine enddo print*,accu(istate) enddo + call contrib_1h2p_dm_based(accu) + print*,accu(:) deallocate (matrix_1h2p) end diff --git a/plugins/MRPT_Utils/density_matrix_based.irp.f b/plugins/MRPT_Utils/density_matrix_based.irp.f new file mode 100644 index 00000000..ac135807 --- /dev/null +++ b/plugins/MRPT_Utils/density_matrix_based.irp.f @@ -0,0 +1,193 @@ +subroutine contrib_1h2p_dm_based(accu) + implicit none + integer :: i_i,i_r,i_v,i_a,i_b + integer :: i,r,v,a,b + integer :: ispin,jspin + integer :: istate + double precision, intent(out) :: accu(N_states) + double precision :: active_int(n_act_orb,2) + double precision :: delta_e(n_act_orb,2,N_states) + double precision :: get_mo_bielec_integral + accu = 0.d0 +!do i_i = 1, 1 + do i_i = 1, n_inact_orb + i = list_inact(i_i) +! do i_r = 1, 1 + do i_r = 1, n_virt_orb + r = list_virt(i_r) +! do i_v = 1, 1 + do i_v = 1, n_virt_orb + v = list_virt(i_v) + do i_a = 1, n_act_orb + a = list_act(i_a) + active_int(i_a,1) = get_mo_bielec_integral(i,a,r,v,mo_integrals_map) ! direct + active_int(i_a,2) = get_mo_bielec_integral(i,a,v,r,mo_integrals_map) ! exchange + do istate = 1, N_states + do jspin=1, 2 + delta_e(i_a,jspin,istate) = one_anhil(i_a,jspin,istate) & + - fock_virt_total_spin_trace(r,istate) & + - fock_virt_total_spin_trace(v,istate) & + + fock_core_inactive_total_spin_trace(i,istate) + delta_e(i_a,jspin,istate) = 1.d0/delta_e(i_a,jspin,istate) + enddo + enddo + enddo + do i_a = 1, n_act_orb + a = list_act(i_a) + do i_b = 1, n_act_orb +! do i_b = i_a, i_a + b = list_act(i_b) + do ispin = 1, 2 ! spin of (i --> r) + do jspin = 1, 2 ! spin of (a --> v) + if(ispin == jspin .and. r.le.v)cycle ! condition not to double count + do istate = 1, N_states + if(ispin == jspin)then + accu(istate) += (active_int(i_a,1) - active_int(i_a,2)) * one_body_dm_mo_spin_index(a,b,istate,ispin) & + * (active_int(i_b,1) - active_int(i_b,2)) & + * delta_e(i_a,jspin,istate) + else + accu(istate) += active_int(i_a,1) * one_body_dm_mo_spin_index(a,b,istate,ispin) * delta_e(i_a,ispin,istate) & + * active_int(i_b,1) + endif + enddo + enddo + enddo + enddo + enddo + enddo + enddo + enddo + + +end + +subroutine contrib_2h1p_dm_based(accu) + implicit none + integer :: i_i,i_j,i_v,i_a,i_b + integer :: i,j,v,a,b + integer :: ispin,jspin + integer :: istate + double precision, intent(out) :: accu(N_states) + double precision :: active_int(n_act_orb,2) + double precision :: delta_e(n_act_orb,2,N_states) + double precision :: get_mo_bielec_integral + accu = 0.d0 + do i_i = 1, n_inact_orb + i = list_inact(i_i) + do i_j = 1, n_inact_orb + j = list_inact(i_j) + do i_v = 1, n_virt_orb + v = list_virt(i_v) + do i_a = 1, n_act_orb + a = list_act(i_a) + active_int(i_a,1) = get_mo_bielec_integral(i,j,v,a,mo_integrals_map) ! direct + active_int(i_a,2) = get_mo_bielec_integral(i,j,a,v,mo_integrals_map) ! exchange + do istate = 1, N_states + do jspin=1, 2 +! delta_e(i_a,jspin,istate) = +! + delta_e(i_a,jspin,istate) = one_creat(i_a,jspin,istate) - fock_virt_total_spin_trace(v,istate) & + + fock_core_inactive_total_spin_trace(i,istate) & + + fock_core_inactive_total_spin_trace(j,istate) + delta_e(i_a,jspin,istate) = 1.d0/delta_e(i_a,jspin,istate) + enddo + enddo + enddo + do i_a = 1, n_act_orb + a = list_act(i_a) + do i_b = 1, n_act_orb +! do i_b = i_a, i_a + b = list_act(i_b) + do ispin = 1, 2 ! spin of (i --> v) + do jspin = 1, 2 ! spin of (j --> a) + if(ispin == jspin .and. i.le.j)cycle ! condition not to double count + do istate = 1, N_states + if(ispin == jspin)then + accu(istate) += (active_int(i_a,1) - active_int(i_a,2)) * one_body_dm_dagger_mo_spin_index(a,b,istate,ispin) & + * (active_int(i_b,1) - active_int(i_b,2)) & + * delta_e(i_a,jspin,istate) + else + accu(istate) += active_int(i_a,1) * one_body_dm_dagger_mo_spin_index(a,b,istate,ispin) * delta_e(i_a,ispin,istate) & + * active_int(i_b,1) + endif + enddo + enddo + enddo + enddo + enddo + enddo + enddo + enddo + + +end + + +subroutine contrib_2p_dm_based(accu) + implicit none + integer :: i_r,i_v,i_a,i_b,i_c,i_d + integer :: r,v,a,b,c,d + integer :: ispin,jspin + integer :: istate + double precision, intent(out) :: accu(N_states) + double precision :: active_int(n_act_orb,n_act_orb,2) + double precision :: delta_e(n_act_orb,n_act_orb,2,2,N_states) + double precision :: get_mo_bielec_integral + accu = 0.d0 + do i_r = 1, n_virt_orb + r = list_virt(i_r) + do i_v = 1, n_virt_orb + v = list_virt(i_v) + do i_a = 1, n_act_orb + a = list_act(i_a) + do i_b = 1, n_act_orb + b = list_act(i_b) + active_int(i_a,i_b,1) = get_mo_bielec_integral(a,b,r,v,mo_integrals_map) ! direct + active_int(i_a,i_b,2) = get_mo_bielec_integral(a,b,v,r,mo_integrals_map) ! direct + do istate = 1, N_states + do jspin=1, 2 ! spin of i_a + do ispin = 1, 2 ! spin of i_b + delta_e(i_a,i_b,jspin,ispin,istate) = two_anhil(i_a,i_b,jspin,ispin,istate) & + - fock_virt_total_spin_trace(r,istate) & + - fock_virt_total_spin_trace(v,istate) + delta_e(i_a,i_b,jspin,ispin,istate) = 1.d0/delta_e(i_a,i_b,jspin,ispin,istate) + enddo + enddo + enddo + enddo + enddo + ! diagonal terms + do i_a = 1, n_act_orb + a = list_act(i_a) + do i_b = 1, n_act_orb + b = list_act(i_b) + do ispin = 1, 2 ! spin of (a --> r) + do jspin = 1, 2 ! spin of (b --> v) + if(ispin == jspin .and. r.le.v)cycle ! condition not to double count + if(ispin == jspin .and. a.le.b)cycle ! condition not to double count + do istate = 1, N_states + if(ispin == jspin)then + double precision :: contrib_spin + if(ispin == 1)then + contrib_spin = two_body_dm_aa_diag_act(i_a,i_b) + else + contrib_spin = two_body_dm_bb_diag_act(i_a,i_b) + endif + accu(istate) += (active_int(i_a,i_b,1) - active_int(i_a,i_b,2)) * contrib_spin & + * (active_int(i_a,i_b,1) - active_int(i_a,i_b,2)) & + * delta_e(i_a,i_b,ispin,jspin,istate) + else + accu(istate) += 0.5d0 * active_int(i_a,i_b,1) * two_body_dm_ab_diag_act(i_a,i_b) * delta_e(i_a,i_b,ispin,jspin,istate) & + * active_int(i_a,i_b,1) + endif + enddo + enddo + enddo + enddo + enddo + enddo + enddo + + +end + diff --git a/plugins/MRPT_Utils/energies_cas.irp.f b/plugins/MRPT_Utils/energies_cas.irp.f index f8782bec..563b4bdf 100644 --- a/plugins/MRPT_Utils/energies_cas.irp.f +++ b/plugins/MRPT_Utils/energies_cas.irp.f @@ -648,10 +648,11 @@ END_PROVIDER double precision :: coef,contrib coef = psi_ref_coef(i,j) !* psi_ref_coef(i,j) psi_in_out_coef(i,j) = coef * hij -! if(vorb == 1.and. iorb == 1)then -! if(vorb == 1.and. iorb == 3)then -! print*, i,hij,coef -! endif + if(orb_i == 5 .and. orb_v == 20)then +! if(orb_i == 2 .and. orb_v == 6 )then + print*, i, ispin + print*, coef * hij,coef,hij + endif norm(j,ispin) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j) enddo enddo @@ -664,6 +665,10 @@ END_PROVIDER norm_no_inv(j,ispin) = norm(j,ispin) one_anhil_one_creat_inact_virt_norm(iorb,vorb,j,ispin) = 1.d0 / norm(j,ispin) norm(j,ispin) = 1.d0/dsqrt(norm(j,ispin)) + if(orb_i == 5 .and. orb_v == 20)then +! if(orb_i == 2 .and. orb_v == 6 )then + print*,ispin ,norm(j,ispin) + endif endif enddo do i = 1, N_det_ref @@ -679,21 +684,32 @@ END_PROVIDER do state_target = 1, N_states energies_alpha_beta(state_target, ispin) = 0.d0 if(norm(state_target,ispin) .ne. 0.d0 .and. dabs(norm_no_inv(state_target,ispin)) .gt. thresh_norm)then -! call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) energies_alpha_beta(state_target, ispin) += energies(state_target) + if(orb_i == 5 .and. orb_v == 20)then +! if(orb_i == 2 .and. orb_v == 6 )then + print*, ispin, energy_cas_dyall_no_exchange(1) , energies_alpha_beta(state_target, ispin) + print*, ispin, energy_cas_dyall_no_exchange(1) - energies_alpha_beta(state_target, ispin) + endif endif enddo enddo ! ispin do state_target = 1, N_states if((norm_no_inv(state_target,1) + norm_no_inv(state_target,2)) .ne. 0.d0)then -! one_anhil_one_creat_inact_virt(iorb,vorb,state_target) = energy_cas_dyall(state_target) - & one_anhil_one_creat_inact_virt(iorb,vorb,state_target) = energy_cas_dyall_no_exchange(state_target) - & ( energies_alpha_beta(state_target,1) + energies_alpha_beta(state_target,2) ) & /( norm_bis(state_target,1) + norm_bis(state_target,2) ) else one_anhil_one_creat_inact_virt(iorb,vorb,state_target) = 0.d0 endif + if(dabs(dabs(one_anhil_one_creat_inact_virt(iorb,vorb,state_target)) - 1.30584271462d0) < 1.d-11)then + print*, orb_i,orb_v + print*, energy_cas_dyall_no_exchange(1) - energies_alpha_beta(state_target,1) / norm_bis(state_target,1) + print*, energy_cas_dyall_no_exchange(1) - energies_alpha_beta(state_target,2) / norm_bis(state_target,2) + print*, fock_core_inactive_total_spin_trace(orb_i,1) + print*, fock_virt_total_spin_trace(orb_v,1) + print*, one_anhil_one_creat_inact_virt(iorb,vorb,state_target) + endif enddo enddo enddo diff --git a/plugins/MRPT_Utils/excitations_cas.irp.f b/plugins/MRPT_Utils/excitations_cas.irp.f index 6028d4fa..768abe8c 100644 --- a/plugins/MRPT_Utils/excitations_cas.irp.f +++ b/plugins/MRPT_Utils/excitations_cas.irp.f @@ -774,6 +774,7 @@ subroutine i_H_j_dyall_no_exchange(key_i,key_j,Nint,hij) case (0) hij = diag_H_mat_elem_no_elec_check_no_exchange(key_i,Nint) +! hij = 0.d0 end select end @@ -798,7 +799,7 @@ double precision function diag_H_mat_elem_no_elec_check_no_exchange(det_in,Nint) ! alpha - alpha do i = 1, elec_num_tab_local(1) iorb = occ(i,1) - diag_H_mat_elem_no_elec_check_no_exchange += mo_mono_elec_integral(iorb,iorb) + diag_H_mat_elem_no_elec_check_no_exchange += mo_mono_elec_integral(iorb,iorb) !+ fock_operator_active_from_core_inact(iorb,iorb) do j = i+1, elec_num_tab_local(1) jorb = occ(j,1) diag_H_mat_elem_no_elec_check_no_exchange += mo_bielec_integral_jj(jorb,iorb) @@ -808,7 +809,7 @@ double precision function diag_H_mat_elem_no_elec_check_no_exchange(det_in,Nint) ! beta - beta do i = 1, elec_num_tab_local(2) iorb = occ(i,2) - diag_H_mat_elem_no_elec_check_no_exchange += mo_mono_elec_integral(iorb,iorb) + diag_H_mat_elem_no_elec_check_no_exchange += mo_mono_elec_integral(iorb,iorb) !+ fock_operator_active_from_core_inact(iorb,iorb) do j = i+1, elec_num_tab_local(2) jorb = occ(j,2) diag_H_mat_elem_no_elec_check_no_exchange += mo_bielec_integral_jj(jorb,iorb) @@ -826,6 +827,8 @@ double precision function diag_H_mat_elem_no_elec_check_no_exchange(det_in,Nint) enddo +! return + ! alpha - core-act do i = 1, elec_num_tab_local(1) iorb = occ(i,1) @@ -833,6 +836,7 @@ double precision function diag_H_mat_elem_no_elec_check_no_exchange(det_in,Nint) jorb = list_core_inact(j) diag_H_mat_elem_no_elec_check_no_exchange += 2.d0 * mo_bielec_integral_jj(jorb,iorb) core_act_exchange(1) += - mo_bielec_integral_jj_exchange(jorb,iorb) +! diag_H_mat_elem_no_elec_check_no_exchange += core_act_exchange(1) enddo enddo @@ -843,6 +847,7 @@ double precision function diag_H_mat_elem_no_elec_check_no_exchange(det_in,Nint) jorb = list_core_inact(j) diag_H_mat_elem_no_elec_check_no_exchange += 2.d0 * mo_bielec_integral_jj(jorb,iorb) core_act_exchange(2) += - mo_bielec_integral_jj_exchange(jorb,iorb) +! diag_H_mat_elem_no_elec_check_no_exchange += core_act_exchange(2) enddo enddo diff --git a/plugins/MRPT_Utils/mrpt_dress.irp.f b/plugins/MRPT_Utils/mrpt_dress.irp.f index 1fd8cb03..91bb7a54 100644 --- a/plugins/MRPT_Utils/mrpt_dress.irp.f +++ b/plugins/MRPT_Utils/mrpt_dress.irp.f @@ -113,19 +113,20 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip integer :: degree_scalar call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,index_i),degree_scalar,N_int) +! if(degree_scalar == 2)then +! hialpha = 0.d0 +! endif if(dabs(hialpha).le.1.d-20)then do i_state = 1, N_states delta_e(i_state) = 1.d+20 enddo else call get_delta_e_dyall(psi_ref(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e) - - ! !!!!!!!!!!!!! SHIFTED BK - ! double precision :: hjj - ! call i_h_j(tq(1,1,i_alpha),tq(1,1,i_alpha),Nint,hjj) - ! delta_e(1) = CI_electronic_energy(1) - hjj - ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - +! !!!!!!!!!!!!! SHIFTED BK +! double precision :: hjj +! call i_h_j(tq(1,1,i_alpha),tq(1,1,i_alpha),Nint,hjj) +! delta_e(1) = CI_electronic_energy(1) - hjj +! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! endif hij_array(index_i) = hialpha do i_state = 1,N_states @@ -139,6 +140,8 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip call omp_set_lock( psi_ref_bis_lock(index_i) ) do j = 1, idx_alpha(0) index_j = idx_alpha(j) + !!!!!!!!!!!!!!!!!! WARNING TEST + if(index_j .ne. index_i)cycle do i_state=1,N_states ! standard dressing first order delta_ij_(index_i,index_j,i_state) += hij_array(index_j) * hij_tmp * delta_e_inv_array(index_j,i_state) diff --git a/plugins/MRPT_Utils/mrpt_utils.irp.f b/plugins/MRPT_Utils/mrpt_utils.irp.f index 35940404..cc62295f 100644 --- a/plugins/MRPT_Utils/mrpt_utils.irp.f +++ b/plugins/MRPT_Utils/mrpt_utils.irp.f @@ -104,23 +104,23 @@ !print*, 'ionic = ',ionic print*, '1h1p = ',accu - ! 1h1p third order - if(do_third_order_1h1p)then - delta_ij_tmp = 0.d0 - call give_1h1p_sec_order_singles_contrib(delta_ij_tmp) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det_ref - write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state) - do j = 1, N_det_ref - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - enddo - second_order_pt_new_1h1p(i_state) = accu(i_state) - enddo - print*, '1h1p(3)',accu - endif + !! 1h1p third order + !if(do_third_order_1h1p)then + ! delta_ij_tmp = 0.d0 + ! call give_1h1p_sec_order_singles_contrib(delta_ij_tmp) + ! accu = 0.d0 + ! do i_state = 1, N_states + ! do i = 1, N_det_ref + ! write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state) + ! do j = 1, N_det_ref + ! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) + ! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + ! enddo + ! enddo + ! second_order_pt_new_1h1p(i_state) = accu(i_state) + ! enddo + ! print*, '1h1p(3)',accu + !endif ! 2h delta_ij_tmp = 0.d0 @@ -200,21 +200,21 @@ enddo print*, '2h2p = ',contrib_2h2p(:) - !! 2h2p old fashion - !delta_ij_tmp = 0.d0 - !call H_apply_mrpt_2h2p(delta_ij_tmp,N_det_ref) - !accu = 0.d0 - !do i_state = 1, N_states - !do i = 1, N_det_ref - ! write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state) - ! do j = 1, N_det_ref - ! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) - ! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - ! enddo - !enddo - !second_order_pt_new_2h2p(i_state) = accu(i_state) - !enddo - !print*, '2h2p = ',accu +! ! 2h2p old fashion +! delta_ij_tmp = 0.d0 +! call H_apply_mrpt_2h2p(delta_ij_tmp,N_det_ref) +! accu = 0.d0 +! do i_state = 1, N_states +! do i = 1, N_det_ref +! write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,i_state) +! do j = 1, N_det_ref +! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_ref_coef(i,i_state) * psi_ref_coef(j,i_state) +! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) +! enddo +! enddo +! second_order_pt_new_2h2p(i_state) = accu(i_state) +! enddo +! print*, '2h2p = ',accu ! total diff --git a/plugins/MRPT_Utils/new_way.irp.f b/plugins/MRPT_Utils/new_way.irp.f index 3cfa7154..a007e761 100644 --- a/plugins/MRPT_Utils/new_way.irp.f +++ b/plugins/MRPT_Utils/new_way.irp.f @@ -129,6 +129,7 @@ subroutine give_2h1p_contrib(matrix_2h1p) integer :: kspin do jdet = 1, idx(0) if(idx(jdet).ne.idet)then +! cycle ! two determinants | Idet > and | Jdet > which are connected throw a mono excitation operator ! are connected by the presence of the perturbers determinants |det_tmp> aorb = index_orb_act_mono(idx(jdet),1) ! a^{\dagger}_{aorb} @@ -213,16 +214,18 @@ subroutine give_1h2p_contrib(matrix_1h2p) double precision :: active_int(n_act_orb,2) double precision :: hij,phase !matrix_1h2p = 0.d0 - elec_num_tab_local = 0 do inint = 1, N_int elec_num_tab_local(1) += popcnt(psi_ref(inint,1,1)) elec_num_tab_local(2) += popcnt(psi_ref(inint,2,1)) enddo +!do i = 1, 1 ! First inactive do i = 1, n_inact_orb ! First inactive iorb = list_inact(i) +! do v = 1, 1 do v = 1, n_virt_orb ! First virtual vorb = list_virt(v) +! do r = 1, 1 do r = 1, n_virt_orb ! Second virtual rorb = list_virt(r) ! take all the integral you will need for i,j,r fixed diff --git a/plugins/MRPT_Utils/psi_active_prov.irp.f b/plugins/MRPT_Utils/psi_active_prov.irp.f index 95f7479e..9d0d1fc6 100644 --- a/plugins/MRPT_Utils/psi_active_prov.irp.f +++ b/plugins/MRPT_Utils/psi_active_prov.irp.f @@ -14,6 +14,7 @@ BEGIN_PROVIDER [integer(bit_kind), psi_active, (N_int,2,psi_det_size)] psi_active(j,1,i) = iand(psi_ref(j,1,i),cas_bitmask(j,1,1)) psi_active(j,2,i) = iand(psi_ref(j,2,i),cas_bitmask(j,1,1)) enddo + call debug_det(psi_active(1,1,i),N_int) enddo END_PROVIDER diff --git a/src/Determinants/density_matrix.irp.f b/src/Determinants/density_matrix.irp.f index 118bbdf7..6bafa287 100644 --- a/src/Determinants/density_matrix.irp.f +++ b/src/Determinants/density_matrix.irp.f @@ -15,6 +15,57 @@ enddo END_PROVIDER + BEGIN_PROVIDER [ double precision, one_body_dm_mo_spin_index, (mo_tot_num_align,mo_tot_num,N_states,2) ] + implicit none + integer :: i,j,ispin,istate + ispin = 1 + do istate = 1, N_states + do j = 1, mo_tot_num + do i = 1, mo_tot_num + one_body_dm_mo_spin_index(i,j,istate,ispin) = one_body_dm_mo_alpha(i,j,istate) + enddo + enddo + enddo + + ispin = 2 + do istate = 1, N_states + do j = 1, mo_tot_num + do i = 1, mo_tot_num + one_body_dm_mo_spin_index(i,j,istate,ispin) = one_body_dm_mo_beta(i,j,istate) + enddo + enddo + enddo + + END_PROVIDER + + + BEGIN_PROVIDER [ double precision, one_body_dm_dagger_mo_spin_index, (mo_tot_num_align,mo_tot_num,N_states,2) ] + implicit none + integer :: i,j,ispin,istate + ispin = 1 + do istate = 1, N_states + do j = 1, mo_tot_num + one_body_dm_dagger_mo_spin_index(j,j,istate,ispin) = 1 - one_body_dm_mo_alpha(j,j,istate) + do i = j+1, mo_tot_num + one_body_dm_dagger_mo_spin_index(i,j,istate,ispin) = -one_body_dm_mo_alpha(i,j,istate) + one_body_dm_dagger_mo_spin_index(j,i,istate,ispin) = -one_body_dm_mo_alpha(i,j,istate) + enddo + enddo + enddo + + ispin = 2 + do istate = 1, N_states + do j = 1, mo_tot_num + one_body_dm_dagger_mo_spin_index(j,j,istate,ispin) = 1 - one_body_dm_mo_beta(j,j,istate) + do i = j+1, mo_tot_num + one_body_dm_dagger_mo_spin_index(i,j,istate,ispin) = -one_body_dm_mo_beta(i,j,istate) + one_body_dm_dagger_mo_spin_index(j,i,istate,ispin) = -one_body_dm_mo_beta(i,j,istate) + enddo + enddo + enddo + + END_PROVIDER + BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha, (mo_tot_num_align,mo_tot_num,N_states) ] &BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta, (mo_tot_num_align,mo_tot_num,N_states) ] implicit none diff --git a/src/Determinants/two_body_dm_map.irp.f b/src/Determinants/two_body_dm_map.irp.f index aa8f630b..bb1a341e 100644 --- a/src/Determinants/two_body_dm_map.irp.f +++ b/src/Determinants/two_body_dm_map.irp.f @@ -194,6 +194,8 @@ subroutine add_values_to_two_body_dm_map(mask_ijkl) end BEGIN_PROVIDER [double precision, two_body_dm_ab_diag_act, (n_act_orb, n_act_orb)] +&BEGIN_PROVIDER [double precision, two_body_dm_aa_diag_act, (n_act_orb, n_act_orb)] +&BEGIN_PROVIDER [double precision, two_body_dm_bb_diag_act, (n_act_orb, n_act_orb)] &BEGIN_PROVIDER [double precision, two_body_dm_ab_diag_inact, (n_inact_orb_allocate, n_inact_orb_allocate)] &BEGIN_PROVIDER [double precision, two_body_dm_ab_diag_core, (n_core_orb_allocate, n_core_orb_allocate)] &BEGIN_PROVIDER [double precision, two_body_dm_ab_diag_all, (mo_tot_num, mo_tot_num)] @@ -234,6 +236,8 @@ end two_body_dm_ab_diag_all = 0.d0 two_body_dm_ab_diag_act = 0.d0 + two_body_dm_aa_diag_act = 0.d0 + two_body_dm_bb_diag_act = 0.d0 two_body_dm_ab_diag_core = 0.d0 two_body_dm_ab_diag_inact = 0.d0 two_body_dm_diag_core_a_act_b = 0.d0 @@ -269,8 +273,20 @@ end two_body_dm_ab_diag_act(k,m) += 0.5d0 * contrib two_body_dm_ab_diag_act(m,k) += 0.5d0 * contrib enddo + do l = 1, n_occ_ab_act(2) + m = list_act_reverse(occ_act(l,2)) + two_body_dm_bb_diag_act(k,m) += 0.5d0 * contrib + two_body_dm_bb_diag_act(m,k) += 0.5d0 * contrib + enddo + enddo + do j = 1,n_occ_ab_act(1) + k = list_act_reverse(occ_act(j,1)) + do l = 1, n_occ_ab_act(1) + m = list_act_reverse(occ_act(l,1)) + two_body_dm_aa_diag_act(k,m) += 0.5d0 * contrib + two_body_dm_aa_diag_act(m,k) += 0.5d0 * contrib + enddo enddo - ! CORE PART of the diagonal part of the two body dm do j = 1, N_int key_tmp_core(j,1) = psi_det(j,1,i) @@ -325,6 +341,8 @@ end END_PROVIDER BEGIN_PROVIDER [double precision, two_body_dm_ab_big_array_act, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] +&BEGIN_PROVIDER [double precision, two_body_dm_aa_big_array_act, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] +&BEGIN_PROVIDER [double precision, two_body_dm_bb_big_array_act, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] &BEGIN_PROVIDER [double precision, two_body_dm_ab_big_array_core_act, (n_core_orb_allocate,n_act_orb,n_act_orb)] implicit none use bitmasks @@ -394,14 +412,22 @@ END_PROVIDER call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) contrib = 0.5d0 * psi_coef(i,1) * psi_coef(j,1) * phase if(degree==2)then ! case of the DOUBLE EXCITATIONS ************************************ - if(s1==s2)cycle ! Only the alpha/beta two body density matrix ! * c_I * c_J h1 = list_act_reverse(h1) h2 = list_act_reverse(h2) p1 = list_act_reverse(p1) p2 = list_act_reverse(p2) - call insert_into_two_body_dm_big_array( two_body_dm_ab_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,contrib,h1,p1,h2,p2) - + if(s1==s2)then + if(s1==1)then + call insert_into_two_body_dm_big_array( two_body_dm_aa_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,contrib,h1,p1,h2,p2) +! call insert_into_two_body_dm_big_array( two_body_dm_aa_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,-contrib,h1,p2,h2,p1) + else + call insert_into_two_body_dm_big_array( two_body_dm_bb_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,contrib,h1,p1,h2,p2) +! call insert_into_two_body_dm_big_array( two_body_dm_bb_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,-contrib,h1,p2,h2,p1) + endif + else ! alpha/beta two body density matrix + call insert_into_two_body_dm_big_array( two_body_dm_ab_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,contrib,h1,p1,h2,p2) + endif else if(degree==1)then! case of the SINGLE EXCITATIONS *************************************************** print*,'h1 = ',h1 h1 = list_act_reverse(h1) @@ -417,6 +443,12 @@ END_PROVIDER ! * c_I * c_J call insert_into_two_body_dm_big_array( two_body_dm_ab_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,contrib,h1,p1,m,m) enddo + do k = 1, n_occ_ab(1) + m = list_act_reverse(occ(k,1)) + ! * c_I * c_J + call insert_into_two_body_dm_big_array( two_body_dm_aa_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,contrib,h1,p1,m,m) +! call insert_into_two_body_dm_big_array( two_body_dm_aa_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,-contrib,h1,m,p1,m) + enddo ! core <-> active part of the extra diagonal two body dm do k = 1, n_occ_ab_core(2) @@ -432,6 +464,12 @@ END_PROVIDER ! * c_I * c_J call insert_into_two_body_dm_big_array(two_body_dm_ab_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,contrib,h1,p1,m,m) enddo + do k = 1, n_occ_ab(2) + m = list_act_reverse(occ(k,2)) + ! * c_I * c_J + call insert_into_two_body_dm_big_array(two_body_dm_bb_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,contrib,h1,p1,m,m) +! call insert_into_two_body_dm_big_array(two_body_dm_bb_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,-contrib,h1,m,p1,m) + enddo ! core <-> active part of the extra diagonal two body dm do k = 1, n_occ_ab_core(1) @@ -464,156 +502,3 @@ subroutine insert_into_two_body_dm_big_array(big_array,dim1,dim2,dim3,dim4,contr end - -double precision function compute_extra_diag_two_body_dm_ab(r1,r2) - implicit none - BEGIN_DOC -! compute the extra diagonal contribution to the alpha/bet two body density at r1, r2 - END_DOC - double precision :: r1(3), r2(3) - double precision :: compute_extra_diag_two_body_dm_ab_act,compute_extra_diag_two_body_dm_ab_core_act - compute_extra_diag_two_body_dm_ab = compute_extra_diag_two_body_dm_ab_act(r1,r2)+compute_extra_diag_two_body_dm_ab_core_act(r1,r2) -end - -double precision function compute_extra_diag_two_body_dm_ab_act(r1,r2) - implicit none - BEGIN_DOC -! compute the extra diagonal contribution to the two body density at r1, r2 -! involving ONLY THE ACTIVE PART, which means that the four index of the excitations -! involved in the two body density matrix are ACTIVE - END_DOC - PROVIDE n_act_orb - double precision, intent(in) :: r1(3),r2(3) - integer :: i,j,k,l - double precision :: mos_array_r1(n_act_orb),mos_array_r2(n_act_orb) - double precision :: contrib - double precision :: contrib_tmp -!print*,'n_act_orb = ',n_act_orb - compute_extra_diag_two_body_dm_ab_act = 0.d0 - call give_all_act_mos_at_r(r1,mos_array_r1) - call give_all_act_mos_at_r(r2,mos_array_r2) - do l = 1, n_act_orb ! p2 - do k = 1, n_act_orb ! h2 - do j = 1, n_act_orb ! p1 - do i = 1,n_act_orb ! h1 - contrib_tmp = mos_array_r1(i) * mos_array_r1(j) * mos_array_r2(k) * mos_array_r2(l) - compute_extra_diag_two_body_dm_ab_act += two_body_dm_ab_big_array_act(i,j,k,l) * contrib_tmp - enddo - enddo - enddo - enddo - -end - -double precision function compute_extra_diag_two_body_dm_ab_core_act(r1,r2) - implicit none - BEGIN_DOC -! compute the extra diagonal contribution to the two body density at r1, r2 -! involving ONLY THE ACTIVE PART, which means that the four index of the excitations -! involved in the two body density matrix are ACTIVE - END_DOC - double precision, intent(in) :: r1(3),r2(3) - integer :: i,j,k,l - double precision :: mos_array_act_r1(n_act_orb),mos_array_act_r2(n_act_orb) - double precision :: mos_array_core_r1(n_core_orb),mos_array_core_r2(n_core_orb) - double precision :: contrib_core_1,contrib_core_2 - double precision :: contrib_act_1,contrib_act_2 - double precision :: contrib_tmp - compute_extra_diag_two_body_dm_ab_core_act = 0.d0 - call give_all_act_mos_at_r(r1,mos_array_act_r1) - call give_all_act_mos_at_r(r2,mos_array_act_r2) - call give_all_core_mos_at_r(r1,mos_array_core_r1) - call give_all_core_mos_at_r(r2,mos_array_core_r2) - do i = 1, n_act_orb ! h1 - do j = 1, n_act_orb ! p1 - contrib_act_1 = mos_array_act_r1(i) * mos_array_act_r1(j) - contrib_act_2 = mos_array_act_r2(i) * mos_array_act_r2(j) - do k = 1,n_core_orb ! h2 - contrib_core_1 = mos_array_core_r1(k) * mos_array_core_r1(k) - contrib_core_2 = mos_array_core_r2(k) * mos_array_core_r2(k) - contrib_tmp = 0.5d0 * (contrib_act_1 * contrib_core_2 + contrib_act_2 * contrib_core_1) - compute_extra_diag_two_body_dm_ab_core_act += two_body_dm_ab_big_array_core_act(k,i,j) * contrib_tmp - enddo - enddo - enddo - -end - -double precision function compute_diag_two_body_dm_ab_core(r1,r2) - implicit none - double precision :: r1(3),r2(3) - integer :: i,j,k,l - double precision :: mos_array_r1(n_core_orb_allocate),mos_array_r2(n_core_orb_allocate) - double precision :: contrib,contrib_tmp - compute_diag_two_body_dm_ab_core = 0.d0 - call give_all_core_mos_at_r(r1,mos_array_r1) - call give_all_core_mos_at_r(r2,mos_array_r2) - do l = 1, n_core_orb ! - contrib = mos_array_r2(l)*mos_array_r2(l) -! if(dabs(contrib).lt.threshld_two_bod_dm)cycle - do k = 1, n_core_orb ! - contrib_tmp = contrib * mos_array_r1(k)*mos_array_r1(k) -! if(dabs(contrib).lt.threshld_two_bod_dm)cycle - compute_diag_two_body_dm_ab_core += two_body_dm_ab_diag_core(k,l) * contrib_tmp - enddo - enddo - -end - - -double precision function compute_diag_two_body_dm_ab_act(r1,r2) - implicit none - double precision :: r1(3),r2(3) - integer :: i,j,k,l - double precision :: mos_array_r1(n_act_orb),mos_array_r2(n_act_orb) - double precision :: contrib,contrib_tmp - compute_diag_two_body_dm_ab_act = 0.d0 - call give_all_act_mos_at_r(r1,mos_array_r1) - call give_all_act_mos_at_r(r2,mos_array_r2) - do l = 1, n_act_orb ! - contrib = mos_array_r2(l)*mos_array_r2(l) -! if(dabs(contrib).lt.threshld_two_bod_dm)cycle - do k = 1, n_act_orb ! - contrib_tmp = contrib * mos_array_r1(k)*mos_array_r1(k) -! if(dabs(contrib).lt.threshld_two_bod_dm)cycle - compute_diag_two_body_dm_ab_act += two_body_dm_ab_diag_act(k,l) * contrib_tmp - enddo - enddo -end - -double precision function compute_diag_two_body_dm_ab_core_act(r1,r2) - implicit none - double precision :: r1(3),r2(3) - integer :: i,j,k,l - double precision :: mos_array_core_r1(n_core_orb_allocate),mos_array_core_r2(n_core_orb_allocate) - double precision :: mos_array_act_r1(n_act_orb),mos_array_act_r2(n_act_orb) - double precision :: contrib_core_1,contrib_core_2 - double precision :: contrib_act_1,contrib_act_2 - double precision :: contrib_tmp - compute_diag_two_body_dm_ab_core_act = 0.d0 - call give_all_act_mos_at_r(r1,mos_array_act_r1) - call give_all_act_mos_at_r(r2,mos_array_act_r2) - call give_all_core_mos_at_r(r1,mos_array_core_r1) - call give_all_core_mos_at_r(r2,mos_array_core_r2) -! if(dabs(contrib).lt.threshld_two_bod_dm)cycle - do k = 1, n_act_orb ! - contrib_act_1 = mos_array_act_r1(k) * mos_array_act_r1(k) - contrib_act_2 = mos_array_act_r2(k) * mos_array_act_r2(k) - contrib_tmp = 0.5d0 * (contrib_act_1 * contrib_act_2 + contrib_act_2 * contrib_act_1) -! if(dabs(contrib).lt.threshld_two_bod_dm)cycle - do l = 1, n_core_orb ! - contrib_core_1 = mos_array_core_r1(l) * mos_array_core_r1(l) - contrib_core_2 = mos_array_core_r2(l) * mos_array_core_r2(l) - compute_diag_two_body_dm_ab_core_act += two_body_dm_diag_core_act(l,k) * contrib_tmp - enddo - enddo -end - -double precision function compute_diag_two_body_dm_ab(r1,r2) - implicit none - double precision,intent(in) :: r1(3),r2(3) - double precision :: compute_diag_two_body_dm_ab_act,compute_diag_two_body_dm_ab_core - double precision :: compute_diag_two_body_dm_ab_core_act - compute_diag_two_body_dm_ab = compute_diag_two_body_dm_ab_act(r1,r2)+compute_diag_two_body_dm_ab_core(r1,r2) & - + compute_diag_two_body_dm_ab_core_act(r1,r2) -end From a72b890b92eb65e179779d84b2332226d10ab0dd Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Thu, 16 Mar 2017 21:21:27 +0100 Subject: [PATCH 36/64] debugging FOBOCI --- config/gfortran.cfg | 4 +- plugins/FCIdump/NEEDED_CHILDREN_MODULES | 2 +- plugins/FCIdump/fcidump.irp.f | 48 ++++--- plugins/FOBOCI/NEEDED_CHILDREN_MODULES | 2 +- plugins/FOBOCI/all_singles.irp.f | 1 + plugins/FOBOCI/create_1h_or_1p.irp.f | 133 +++++++++++++----- plugins/FOBOCI/density_matrix.irp.f | 5 + plugins/FOBOCI/dress_simple.irp.f | 7 +- plugins/FOBOCI/fobo_scf.irp.f | 6 +- .../foboci_lmct_mlct_threshold_old.irp.f | 7 +- plugins/FOBOCI/routines_foboci.irp.f | 110 +++++++++++++-- plugins/MRPT/MRPT_Utils.main.irp.f | 10 +- plugins/MRPT/print_1h2p.irp.f | 8 +- plugins/MRPT_Utils/energies_cas.irp.f | 98 +++++++++---- plugins/MRPT_Utils/excitations_cas.irp.f | 55 +++++++- plugins/MRPT_Utils/fock_like_operators.irp.f | 2 +- plugins/MRPT_Utils/mrpt_dress.irp.f | 8 +- plugins/MRPT_Utils/psi_active_prov.irp.f | 3 +- plugins/loc_cele/loc_cele.irp.f | 10 +- src/Determinants/H_apply.irp.f | 76 ++++++++++ src/Determinants/density_matrix.irp.f | 1 - src/Determinants/truncate_wf.irp.f | 46 +++++- 22 files changed, 514 insertions(+), 128 deletions(-) diff --git a/config/gfortran.cfg b/config/gfortran.cfg index c0aa875f..60e32235 100644 --- a/config/gfortran.cfg +++ b/config/gfortran.cfg @@ -35,14 +35,14 @@ OPENMP : 1 ; Append OpenMP flags # -ffast-math and the Fortran-specific # -fno-protect-parens and -fstack-arrays. [OPT] -FCFLAGS : -Ofast +FCFLAGS : # Profiling flags ################# # [PROFILE] FC : -p -g -FCFLAGS : -Ofast +FCFLAGS : # Debugging flags ################# diff --git a/plugins/FCIdump/NEEDED_CHILDREN_MODULES b/plugins/FCIdump/NEEDED_CHILDREN_MODULES index 34de8ddb..8d60d3c7 100644 --- a/plugins/FCIdump/NEEDED_CHILDREN_MODULES +++ b/plugins/FCIdump/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Determinants Davidson +Determinants Davidson core_integrals diff --git a/plugins/FCIdump/fcidump.irp.f b/plugins/FCIdump/fcidump.irp.f index f93c1128..8d334fc5 100644 --- a/plugins/FCIdump/fcidump.irp.f +++ b/plugins/FCIdump/fcidump.irp.f @@ -1,21 +1,25 @@ program fcidump implicit none + character*(128) :: output + integer :: i_unit_output,getUnitAndOpen + output=trim(ezfio_filename)//'.FCIDUMP' + i_unit_output = getUnitAndOpen(output,'w') integer :: i,j,k,l - integer :: ii(8), jj(8), kk(8),ll(8) + integer :: i1,j1,k1,l1 + integer :: i2,j2,k2,l2 integer*8 :: m character*(2), allocatable :: A(:) - print *, '&FCI NORB=', mo_tot_num, ', NELEC=', elec_num, & + write(i_unit_output,*) '&FCI NORB=', n_act_orb, ', NELEC=', elec_num-n_core_orb*2, & ', MS2=', (elec_alpha_num-elec_beta_num), ',' - allocate (A(mo_tot_num)) + allocate (A(n_act_orb)) A = '1,' - print *, 'ORBSYM=', (A(i), i=1,mo_tot_num) - print *,'ISYM=0,' - print *,'/' + write(i_unit_output,*) 'ORBSYM=', (A(i), i=1,n_act_orb) + write(i_unit_output,*) 'ISYM=0,' + write(i_unit_output,*) '/' deallocate(A) - integer*8 :: i8, k1 integer(key_kind), allocatable :: keys(:) double precision, allocatable :: values(:) integer(cache_map_size_kind) :: n_elements, n_elements_max @@ -23,14 +27,18 @@ program fcidump double precision :: get_mo_bielec_integral, integral - do l=1,mo_tot_num - do k=1,mo_tot_num - do j=l,mo_tot_num - do i=k,mo_tot_num - if (i>=j) then - integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) + do l=1,n_act_orb + l1 = list_act(l) + do k=1,n_act_orb + k1 = list_act(k) + do j=l,n_act_orb + j1 = list_act(j) + do i=k,n_act_orb + i1 = list_act(i) + if (i1>=j1) then + integral = get_mo_bielec_integral(i1,j1,k1,l1,mo_integrals_map) if (dabs(integral) > mo_integrals_threshold) then - print *, integral, i,k,j,l + write(i_unit_output,*) integral, i,k,j,l endif end if enddo @@ -38,13 +46,15 @@ program fcidump enddo enddo - do j=1,mo_tot_num - do i=j,mo_tot_num - integral = mo_mono_elec_integral(i,j) + do j=1,n_act_orb + j1 = list_act(j) + do i=j,n_act_orb + i1 = list_act(i) + integral = mo_mono_elec_integral(i1,j1) + core_fock_operator(i1,j1) if (dabs(integral) > mo_integrals_threshold) then - print *, integral, i,j,0,0 + write(i_unit_output,*) integral, i,j,0,0 endif enddo enddo - print *, 0.d0, 0, 0, 0, 0 + write(i_unit_output,*) core_energy, 0, 0, 0, 0 end diff --git a/plugins/FOBOCI/NEEDED_CHILDREN_MODULES b/plugins/FOBOCI/NEEDED_CHILDREN_MODULES index 16fce081..25d61c69 100644 --- a/plugins/FOBOCI/NEEDED_CHILDREN_MODULES +++ b/plugins/FOBOCI/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Perturbation Selectors_no_sorted Hartree_Fock Davidson CISD +Perturbation Selectors_no_sorted SCF_density Davidson CISD diff --git a/plugins/FOBOCI/all_singles.irp.f b/plugins/FOBOCI/all_singles.irp.f index 65d81e07..7c321b72 100644 --- a/plugins/FOBOCI/all_singles.irp.f +++ b/plugins/FOBOCI/all_singles.irp.f @@ -48,6 +48,7 @@ subroutine all_single(e_pt2) print*,'-----------------------' print*,'i = ',i call H_apply_just_mono(pt2, norm_pert, H_pert_diag, N_st) + call make_s2_eigenfunction_first_order call diagonalize_CI print*,'N_det = ',N_det print*,'E = ',CI_energy(1) diff --git a/plugins/FOBOCI/create_1h_or_1p.irp.f b/plugins/FOBOCI/create_1h_or_1p.irp.f index 41ec7b6c..c5205903 100644 --- a/plugins/FOBOCI/create_1h_or_1p.irp.f +++ b/plugins/FOBOCI/create_1h_or_1p.irp.f @@ -29,21 +29,13 @@ subroutine create_restart_and_1h(i_hole) enddo enddo enddo + integer :: N_det_old N_det_old = N_det - N_det += n_new_det - allocate (new_det(N_int,2,n_new_det)) - if (psi_det_size < N_det) then - psi_det_size = N_det - TOUCH psi_det_size - endif - do i = 1, N_det_old - do k = 1, N_int - psi_det(k,1,i) = old_psi_det(k,1,i) - psi_det(k,2,i) = old_psi_det(k,2,i) - enddo - enddo + + logical, allocatable :: duplicate(:) + allocate (new_det(N_int,2,n_new_det),duplicate(n_new_det)) n_new_det = 0 do j = 1, n_act_orb @@ -58,19 +50,56 @@ subroutine create_restart_and_1h(i_hole) if(i_ok .ne. 1)cycle n_new_det +=1 do k = 1, N_int - psi_det(k,1,n_det_old+n_new_det) = key_tmp(k,1) - psi_det(k,2,n_det_old+n_new_det) = key_tmp(k,2) + new_det(k,1,n_new_det) = key_tmp(k,1) + new_det(k,2,n_new_det) = key_tmp(k,2) enddo - psi_coef(n_det_old+n_new_det,:) = 0.d0 enddo enddo enddo - SOFT_TOUCH N_det psi_det psi_coef - logical :: found_duplicates - if(n_act_orb.gt.1)then - call remove_duplicates_in_psi_det(found_duplicates) + integer :: i_test + duplicate = .False. + do i = 1, n_new_det + if(duplicate(i))cycle + do j = i+1, n_new_det + i_test = 0 + do ispin =1 ,2 + do k = 1, N_int + i_test += popcnt(xor(new_det(k,ispin,i),new_det(k,ispin,j))) + enddo + enddo + if(i_test.eq.0)then + duplicate(j) = .True. + endif + enddo + enddo + + integer :: n_new_det_unique + n_new_det_unique = 0 + print*, 'uniq det' + do i = 1, n_new_det + if(.not.duplicate(i))then + n_new_det_unique += 1 endif + enddo + print*, n_new_det_unique + N_det += n_new_det_unique + if (psi_det_size < N_det) then + psi_det_size = N_det + TOUCH psi_det_size + endif + do i = 1, n_new_det_unique + do ispin = 1, 2 + do k = 1, N_int + psi_det(k,ispin,N_det_old+i) = new_det(k,ispin,i) + enddo + enddo + psi_coef(N_det_old+i,:) = 0.d0 + enddo + + + SOFT_TOUCH N_det psi_det psi_coef + deallocate (new_det,duplicate) end subroutine create_restart_and_1p(i_particle) @@ -107,18 +136,8 @@ subroutine create_restart_and_1p(i_particle) integer :: N_det_old N_det_old = N_det - N_det += n_new_det - allocate (new_det(N_int,2,n_new_det)) - if (psi_det_size < N_det) then - psi_det_size = N_det - TOUCH psi_det_size - endif - do i = 1, N_det_old - do k = 1, N_int - psi_det(k,1,i) = old_psi_det(k,1,i) - psi_det(k,2,i) = old_psi_det(k,2,i) - enddo - enddo + logical, allocatable :: duplicate(:) + allocate (new_det(N_int,2,n_new_det),duplicate(n_new_det)) n_new_det = 0 do j = 1, n_act_orb @@ -133,17 +152,59 @@ subroutine create_restart_and_1p(i_particle) if(i_ok .ne. 1)cycle n_new_det +=1 do k = 1, N_int - psi_det(k,1,n_det_old+n_new_det) = key_tmp(k,1) - psi_det(k,2,n_det_old+n_new_det) = key_tmp(k,2) + new_det(k,1,n_new_det) = key_tmp(k,1) + new_Det(k,2,n_new_det) = key_tmp(k,2) enddo - psi_coef(n_det_old+n_new_det,:) = 0.d0 enddo enddo enddo + integer :: i_test + duplicate = .False. + do i = 1, n_new_det + if(duplicate(i))cycle + call debug_det(new_det(1,1,i),N_int) + do j = i+1, n_new_det + i_test = 0 + call debug_det(new_det(1,1,j),N_int) + do ispin =1 ,2 + do k = 1, N_int + i_test += popcnt(xor(new_det(k,ispin,i),new_det(k,ispin,j))) + enddo + enddo + if(i_test.eq.0)then + duplicate(j) = .True. + endif + enddo + enddo + + integer :: n_new_det_unique + n_new_det_unique = 0 + print*, 'uniq det' + do i = 1, n_new_det + if(.not.duplicate(i))then + n_new_det_unique += 1 + endif + enddo + print*, n_new_det_unique + + N_det += n_new_det_unique + if (psi_det_size < N_det) then + psi_det_size = N_det + TOUCH psi_det_size + endif + do i = 1, n_new_det_unique + do ispin = 1, 2 + do k = 1, N_int + psi_det(k,ispin,N_det_old+i) = new_det(k,ispin,i) + enddo + enddo + psi_coef(N_det_old+i,:) = 0.d0 + enddo + SOFT_TOUCH N_det psi_det psi_coef - logical :: found_duplicates - call remove_duplicates_in_psi_det(found_duplicates) + deallocate (new_det,duplicate) + end subroutine create_restart_1h_1p(i_hole,i_part) diff --git a/plugins/FOBOCI/density_matrix.irp.f b/plugins/FOBOCI/density_matrix.irp.f index aaf80c4f..42138c00 100644 --- a/plugins/FOBOCI/density_matrix.irp.f +++ b/plugins/FOBOCI/density_matrix.irp.f @@ -32,6 +32,11 @@ psi_coef_generators_restart(i,1) = psi_coef_generators_restart(i,1) * inv_coef_ref_generators_restart norm_generators_restart += psi_coef_generators_restart(i,1)**2 enddo + double precision :: inv_norm + inv_norm = 1.d0/dsqrt(norm_generators_restart) + do i = 1, N_det_generators_restart + psi_coef_generators_restart(i,1) = psi_coef_generators_restart(i,1) * inv_norm + enddo one_body_dm_mo_alpha_generators_restart = 0.d0 diff --git a/plugins/FOBOCI/dress_simple.irp.f b/plugins/FOBOCI/dress_simple.irp.f index dd1ed221..fabbd834 100644 --- a/plugins/FOBOCI/dress_simple.irp.f +++ b/plugins/FOBOCI/dress_simple.irp.f @@ -175,6 +175,10 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener endif do j = 1, Ndet_generators call i_h_j(psi_det_generators_input(1,1,j),psi_det_generators_input(1,1,i),N_int,hij) ! Fill the zeroth order H matrix + if(i==j)then + call debug_det(psi_det_generators_input(1,1,i),N_int) + print*, hij + endif dressed_H_matrix(i,j) = hij enddo enddo @@ -234,6 +238,7 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener do i = 1, N_states i_state(i) = i E_ref(i) = eigvalues(i) + print*, 'E_ref(i)',E_ref(i) enddo endif do i = 1,N_states @@ -287,7 +292,7 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener accu += eigvectors(j,i) * psi_coef_ref(j,k) enddo print*,'accu = ',accu - if(dabs(accu).ge.0.72d0)then + if(dabs(accu).ge.0.60d0)then i_good_state(0) +=1 i_good_state(i_good_state(0)) = i endif diff --git a/plugins/FOBOCI/fobo_scf.irp.f b/plugins/FOBOCI/fobo_scf.irp.f index 8a709154..8be36b8a 100644 --- a/plugins/FOBOCI/fobo_scf.irp.f +++ b/plugins/FOBOCI/fobo_scf.irp.f @@ -15,8 +15,6 @@ end subroutine run_prepare implicit none -! no_oa_or_av_opt = .False. -! touch no_oa_or_av_opt call damping_SCF call diag_inactive_virt_and_update_mos end @@ -28,7 +26,7 @@ subroutine routine_fobo_scf print*,'' character*(64) :: label label = "Natural" - do i = 1, 5 + do i = 1, 1 print*,'*******************************************************************************' print*,'*******************************************************************************' print*,'FOBO-SCF Iteration ',i @@ -54,7 +52,7 @@ subroutine routine_fobo_scf endif call FOBOCI_lmct_mlct_old_thr(i) call save_osoci_natural_mos - call damping_SCF +! call damping_SCF call diag_inactive_virt_and_update_mos call clear_mo_map call provide_properties diff --git a/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f b/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f index 46ca9662..3d8dfb08 100644 --- a/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f +++ b/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f @@ -55,6 +55,10 @@ subroutine FOBOCI_lmct_mlct_old_thr(iter) call create_restart_and_1h(i_hole_osoci) call set_generators_to_psi_det print*,'Passed set generators' + integer :: m + do m = 1, N_det_generators + call debug_det(psi_det_generators(1,1,m),N_int) + enddo call set_bitmask_particl_as_input(reunion_of_bitmask) call set_bitmask_hole_as_input(reunion_of_bitmask) double precision :: e_pt2 @@ -82,7 +86,7 @@ subroutine FOBOCI_lmct_mlct_old_thr(iter) call set_bitmask_particl_as_input(reunion_of_bitmask) call set_bitmask_hole_as_input(reunion_of_bitmask) call all_single(e_pt2) - call make_s2_eigenfunction_first_order +! call make_s2_eigenfunction_first_order threshold_davidson = 1.d-6 soft_touch threshold_davidson davidson_criterion call diagonalize_ci @@ -541,7 +545,6 @@ subroutine FOBOCI_lmct_mlct_old_thr_restart(iter) call print_generators_bitmasks_holes ! Impose that only the active part can be reached call set_bitmask_hole_as_input(unpaired_bitmask) -!!! call all_single_h_core call create_restart_and_1p(i_particl_osoci) !!! ! Update the generators call set_generators_to_psi_det diff --git a/plugins/FOBOCI/routines_foboci.irp.f b/plugins/FOBOCI/routines_foboci.irp.f index 7d194a54..26ce3b12 100644 --- a/plugins/FOBOCI/routines_foboci.irp.f +++ b/plugins/FOBOCI/routines_foboci.irp.f @@ -13,6 +13,8 @@ subroutine set_intermediate_normalization_lmct_old(norm,i_hole) integer :: n_good_hole logical,allocatable :: is_a_ref_det(:) allocate(index_one_hole(n_det),index_one_hole_one_p(n_det),index_two_hole_one_p(N_det),index_two_hole(N_det),index_one_p(N_det),is_a_ref_det(N_det)) + double precision, allocatable :: local_norm(:) + allocate(local_norm(N_states)) n_one_hole = 0 n_one_hole_one_p = 0 @@ -30,7 +32,6 @@ subroutine set_intermediate_normalization_lmct_old(norm,i_hole) do k = 1, N_states inv_coef_ref_generators_restart(k) = 1.d0/psi_coef(i,k) enddo -! cycle endif ! Find all the determinants present in the reference wave function @@ -59,10 +60,8 @@ subroutine set_intermediate_normalization_lmct_old(norm,i_hole) enddo endif enddo -!do k = 1, N_det -! call debug_det(psi_det(1,1,k),N_int) -! print*,'k,coef = ',k,psi_coef(k,1)/psi_coef(index_ref_generators_restart,1) -!enddo + + print*,'' print*,'n_good_hole = ',n_good_hole do k = 1,N_states @@ -72,27 +71,37 @@ subroutine set_intermediate_normalization_lmct_old(norm,i_hole) enddo print*,'' enddo - norm = 0.d0 - ! Set the wave function to the intermediate normalization + ! Set the wave function to the intermediate normalization do k = 1, N_states do i = 1, N_det psi_coef(i,k) = psi_coef(i,k) * inv_coef_ref_generators_restart(k) enddo enddo + + + norm = 0.d0 do k = 1,N_states print*,'state ',k do i = 1, N_det -!! print*,'psi_coef(i_ref) = ',psi_coef(i,1) if (is_a_ref_det(i))then print*,'i,psi_coef_ref = ',psi_coef(i,k) - cycle endif norm(k) += psi_coef(i,k) * psi_coef(i,k) enddo print*,'norm = ',norm(k) enddo + do k =1, N_states + local_norm(k) = 1.d0 / dsqrt(norm(k)) + enddo + do k = 1,N_states + do i = 1, N_det + psi_coef(i,k) = psi_coef(i,k) * local_norm(k) + enddo + enddo + deallocate(index_one_hole,index_one_hole_one_p,index_two_hole_one_p,index_two_hole,index_one_p,is_a_ref_det) + deallocate(local_norm) soft_touch psi_coef end @@ -117,6 +126,8 @@ subroutine set_intermediate_normalization_mlct_old(norm,i_particl) integer :: i_count allocate(index_one_hole(n_det),index_one_hole_one_p(n_det),index_two_hole_one_p(N_det),index_two_hole(N_det),index_one_p(N_det),is_a_ref_det(N_det)) allocate(index_one_hole_two_p(n_det)) + double precision, allocatable :: local_norm(:) + allocate(local_norm(N_states)) n_one_hole = 0 n_one_hole_one_p = 0 @@ -185,20 +196,29 @@ subroutine set_intermediate_normalization_mlct_old(norm,i_particl) psi_coef(i,k) = psi_coef(i,k) * inv_coef_ref_generators_restart(k) enddo enddo - do k = 1, N_states + + norm = 0.d0 + do k = 1,N_states print*,'state ',k do i = 1, N_det -!! print*,'i = ',i, psi_coef(i,1) if (is_a_ref_det(i))then print*,'i,psi_coef_ref = ',psi_coef(i,k) - cycle endif norm(k) += psi_coef(i,k) * psi_coef(i,k) enddo - print*,'norm = ',norm + print*,'norm = ',norm(k) + enddo + do k =1, N_states + local_norm(k) = 1.d0 / dsqrt(norm(k)) + enddo + do k = 1,N_states + do i = 1, N_det + psi_coef(i,k) = psi_coef(i,k) * local_norm(k) + enddo enddo soft_touch psi_coef deallocate(index_one_hole,index_one_hole_one_p,index_two_hole_one_p,index_two_hole,index_one_p,is_a_ref_det) + deallocate(local_norm) end @@ -210,12 +230,60 @@ subroutine update_density_matrix_osoci END_DOC integer :: i,j integer :: iorb,jorb + ! active <--> inactive block do i = 1, mo_tot_num do j = 1, mo_tot_num - one_body_dm_mo_alpha_osoci(i,j) = one_body_dm_mo_alpha_osoci(i,j) + (one_body_dm_mo_alpha_average(i,j) - one_body_dm_mo_alpha_generators_restart(i,j)) - one_body_dm_mo_beta_osoci(i,j) = one_body_dm_mo_beta_osoci(i,j) + (one_body_dm_mo_beta_average(i,j) - one_body_dm_mo_beta_generators_restart(i,j)) + one_body_dm_mo_alpha_osoci(i,j) += one_body_dm_mo_alpha_average(i,j) - one_body_dm_mo_alpha_generators_restart(i,j) + one_body_dm_mo_beta_osoci(i,j) += one_body_dm_mo_beta_average(i,j) - one_body_dm_mo_beta_generators_restart(i,j) enddo enddo +!do i = 1, n_act_orb +! iorb = list_act(i) +! do j = 1, n_inact_orb +! jorb = list_inact(j) +! one_body_dm_mo_alpha_osoci(iorb,jorb)+= one_body_dm_mo_alpha_average(iorb,jorb) +! one_body_dm_mo_alpha_osoci(jorb,iorb)+= one_body_dm_mo_alpha_average(jorb,iorb) +! one_body_dm_mo_beta_osoci(iorb,jorb) += one_body_dm_mo_beta_average(iorb,jorb) +! one_body_dm_mo_beta_osoci(jorb,iorb) += one_body_dm_mo_beta_average(jorb,iorb) +! enddo +!enddo + +!! active <--> virt block +!do i = 1, n_act_orb +! iorb = list_act(i) +! do j = 1, n_virt_orb +! jorb = list_virt(j) +! one_body_dm_mo_alpha_osoci(iorb,jorb)+= one_body_dm_mo_alpha_average(iorb,jorb) +! one_body_dm_mo_alpha_osoci(jorb,iorb)+= one_body_dm_mo_alpha_average(jorb,iorb) +! one_body_dm_mo_beta_osoci(iorb,jorb) += one_body_dm_mo_beta_average(iorb,jorb) +! one_body_dm_mo_beta_osoci(jorb,iorb) += one_body_dm_mo_beta_average(jorb,iorb) +! enddo +!enddo + +!! virt <--> virt block +!do j = 1, n_virt_orb +! jorb = list_virt(j) +! one_body_dm_mo_alpha_osoci(jorb,jorb)+= one_body_dm_mo_alpha_average(jorb,jorb) +! one_body_dm_mo_beta_osoci(jorb,jorb) += one_body_dm_mo_beta_average(jorb,jorb) +!enddo + +!! inact <--> inact block +!do j = 1, n_inact_orb +! jorb = list_inact(j) +! one_body_dm_mo_alpha_osoci(jorb,jorb) -= one_body_dm_mo_alpha_average(jorb,jorb) +! one_body_dm_mo_beta_osoci(jorb,jorb) -= one_body_dm_mo_beta_average(jorb,jorb) +!enddo + double precision :: accu_alpha, accu_beta + accu_alpha = 0.d0 + accu_beta = 0.d0 + do i = 1, mo_tot_num + accu_alpha += one_body_dm_mo_alpha_osoci(i,i) + accu_beta += one_body_dm_mo_beta_osoci(i,i) +! write(*,'(I3,X,100(F16.10,X))') i,one_body_dm_mo_alpha_osoci(i,i),one_body_dm_mo_beta_osoci(i,i),one_body_dm_mo_alpha_osoci(i,i)+one_body_dm_mo_beta_osoci(i,i) + enddo + print*, 'accu_alpha/beta',accu_alpha,accu_beta + + end @@ -263,6 +331,12 @@ subroutine initialize_density_matrix_osoci implicit none one_body_dm_mo_alpha_osoci = one_body_dm_mo_alpha_generators_restart one_body_dm_mo_beta_osoci = one_body_dm_mo_beta_generators_restart + integer :: i + print*, '8*********************' + print*, 'initialize_density_matrix_osoci' + do i = 1, mo_tot_num + print*,one_body_dm_mo_alpha_osoci(i,i),one_body_dm_mo_alpha_generators_restart(i,i) + enddo end subroutine rescale_density_matrix_osoci(norm) @@ -438,6 +512,10 @@ subroutine save_osoci_natural_mos endif enddo enddo + print*, 'test' + print*, 'test' + print*, 'test' + print*, 'test' do i = 1, mo_tot_num do j = i+1, mo_tot_num if(dabs(tmp(i,j)).le.threshold_fobo_dm)then @@ -445,7 +523,9 @@ subroutine save_osoci_natural_mos tmp(j,i) = 0.d0 endif enddo + print*, tmp(i,i) enddo + label = "Natural" diff --git a/plugins/MRPT/MRPT_Utils.main.irp.f b/plugins/MRPT/MRPT_Utils.main.irp.f index af3713c5..ab7a0ccb 100644 --- a/plugins/MRPT/MRPT_Utils.main.irp.f +++ b/plugins/MRPT/MRPT_Utils.main.irp.f @@ -18,11 +18,11 @@ subroutine routine_3 print *, 'N_states = ', N_states do i = 1, N_States print*,'State',i - write(*,'(A12,X,I3,A3,XX,F16.10)') ' PT2 ', i,' = ', second_order_pt_new(i) - write(*,'(A12,X,I3,A3,XX,F16.09)') ' E ', i,' = ', psi_ref_average_value(i) - write(*,'(A12,X,I3,A3,XX,F16.09)') ' E+PT2 ', i,' = ', psi_ref_average_value(i)+second_order_pt_new(i) - write(*,'(A12,X,I3,A3,XX,F16.09)') ' E dressed ', i,' = ', CI_dressed_pt2_new_energy(i) - write(*,'(A12,X,I3,A3,XX,F16.09)') ' S^2 ', i,' = ', CI_dressed_pt2_new_eigenvectors_s2(i) + write(*,'(A12,X,I3,A3,XX,F20.16)') ' PT2 ', i,' = ', second_order_pt_new(i) + write(*,'(A12,X,I3,A3,XX,F22.16)') ' E ', i,' = ', psi_ref_average_value(i) + write(*,'(A12,X,I3,A3,XX,F22.16)') ' E+PT2 ', i,' = ', psi_ref_average_value(i)+second_order_pt_new(i) + write(*,'(A12,X,I3,A3,XX,F22.16)') ' E dressed ', i,' = ', CI_dressed_pt2_new_energy(i) + write(*,'(A12,X,I3,A3,XX,F20.16)') ' S^2 ', i,' = ', CI_dressed_pt2_new_eigenvectors_s2(i) print*,'coef before and after' do j = 1, N_det_ref print*,psi_ref_coef(j,i),CI_dressed_pt2_new_eigenvectors(j,i) diff --git a/plugins/MRPT/print_1h2p.irp.f b/plugins/MRPT/print_1h2p.irp.f index b9f6575b..f20f12b6 100644 --- a/plugins/MRPT/print_1h2p.irp.f +++ b/plugins/MRPT/print_1h2p.irp.f @@ -5,6 +5,12 @@ program print_1h2p call routine end +subroutine routine + implicit none + provide one_anhil_one_creat_inact_virt + +end + subroutine routine_2 implicit none integer :: i,j,degree @@ -27,7 +33,7 @@ subroutine routine_2 end -subroutine routine +subroutine routine_3 implicit none double precision,allocatable :: matrix_1h2p(:,:,:) double precision :: accu(2) diff --git a/plugins/MRPT_Utils/energies_cas.irp.f b/plugins/MRPT_Utils/energies_cas.irp.f index 563b4bdf..f7e48e4f 100644 --- a/plugins/MRPT_Utils/energies_cas.irp.f +++ b/plugins/MRPT_Utils/energies_cas.irp.f @@ -22,6 +22,40 @@ BEGIN_PROVIDER [ double precision, energy_cas_dyall_no_exchange, (N_states)] END_PROVIDER +BEGIN_PROVIDER [ double precision, energy_cas_dyall_no_exchange_bis, (N_states)] + implicit none + integer :: i,j + double precision :: energies(N_states) + integer(bit_kind), allocatable :: psi_in_ref(:,:,:) + allocate (psi_in_ref(N_int,2,n_det_ref)) + integer(bit_kind), allocatable :: psi_in_active(:,:,:) + allocate (psi_in_active(N_int,2,n_det_ref)) + double precision, allocatable :: psi_ref_coef_in(:, :) + allocate(psi_ref_coef_in(N_det_ref, N_states)) + + do i = 1, N_det_ref + do j = 1, N_int + psi_in_ref(j,1,i) = psi_ref(j,1,i) + psi_in_ref(j,2,i) = psi_ref(j,2,i) + + psi_in_active(j,1,i) = psi_active(j,1,i) + psi_in_active(j,2,i) = psi_active(j,2,i) + enddo + do j = 1, N_states + psi_ref_coef_in(i,j) = psi_ref_coef(i,j) + enddo + enddo + do i = 1, N_states + call u0_H_dyall_u0_no_exchange_bis(energies,psi_in_ref,psi_ref_coef_in,n_det_ref,n_det_ref,n_det_ref,N_states,i) + energy_cas_dyall_no_exchange_bis(i) = energies(i) + print*, 'energy_cas_dyall(i)_no_exchange_bis', energy_cas_dyall_no_exchange_bis(i) + enddo + deallocate (psi_in_ref) + deallocate (psi_in_active) + deallocate(psi_ref_coef_in) +END_PROVIDER + + BEGIN_PROVIDER [ double precision, one_creat, (n_act_orb,2,N_states)] implicit none @@ -604,6 +638,8 @@ END_PROVIDER double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) + integer(bit_kind), allocatable :: psi_in_active(:,:,:) + allocate (psi_in_active(N_int,2,n_det_ref)) integer :: iorb,jorb,i_ok integer :: state_target @@ -614,6 +650,9 @@ END_PROVIDER double precision :: thresh_norm + integer :: other_spin(2) + other_spin(1) = 2 + other_spin(2) = 1 thresh_norm = 1.d-20 @@ -644,14 +683,14 @@ END_PROVIDER print*, 'pb, i_ok ne 0 !!!' endif call i_H_j(psi_in_out(1,1,i),psi_ref(1,1,i),N_int,hij) + integer :: exc(0:2,2,2) + double precision :: phase + call get_mono_excitation(psi_in_out(1,1,i),psi_ref(1,1,i),exc,phase,N_int) do j = 1, n_states - double precision :: coef,contrib - coef = psi_ref_coef(i,j) !* psi_ref_coef(i,j) - psi_in_out_coef(i,j) = coef * hij - if(orb_i == 5 .and. orb_v == 20)then -! if(orb_i == 2 .and. orb_v == 6 )then + psi_in_out_coef(i,j) = psi_ref_coef(i,j)* hij * phase +! if(orb_i == 5 .and. orb_v == 20)then + if(orb_i == 2 .and. orb_v == 6 )then print*, i, ispin - print*, coef * hij,coef,hij endif norm(j,ispin) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j) enddo @@ -663,22 +702,31 @@ END_PROVIDER one_anhil_one_creat_inact_virt_norm(iorb,vorb,j,ispin) = 0.d0 else norm_no_inv(j,ispin) = norm(j,ispin) - one_anhil_one_creat_inact_virt_norm(iorb,vorb,j,ispin) = 1.d0 / norm(j,ispin) +! one_anhil_one_creat_inact_virt_norm(iorb,vorb,j,ispin) = 1.d0 / norm(j,ispin) norm(j,ispin) = 1.d0/dsqrt(norm(j,ispin)) - if(orb_i == 5 .and. orb_v == 20)then -! if(orb_i == 2 .and. orb_v == 6 )then +! if(orb_i == 5 .and. orb_v == 20)then + if(orb_i == 2 .and. orb_v == 6 )then print*,ispin ,norm(j,ispin) endif endif enddo + integer :: iorb_annil,hole_particle,spin_exc,orb + double precision :: norm_out_bis(N_states) do i = 1, N_det_ref do j = 1, N_states psi_in_out_coef(i,j) = psi_in_out_coef(i,j) * norm(j,ispin) norm_bis(j,ispin) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j) enddo + enddo + + do i = 1, N_det_ref do j = 1, N_int + ! psi_in_out(j,1,i) = iand(psi_in_out(j,1,i),cas_bitmask(j,1,1)) + ! psi_in_out(j,2,i) = iand(psi_in_out(j,2,i),cas_bitmask(j,1,1)) psi_in_out(j,1,i) = psi_active(j,1,i) psi_in_out(j,2,i) = psi_active(j,2,i) + ! psi_in_out(j,1,i) = psi_ref(j,1,i) + ! psi_in_out(j,2,i) = psi_ref(j,2,i) enddo enddo do state_target = 1, N_states @@ -686,29 +734,35 @@ END_PROVIDER if(norm(state_target,ispin) .ne. 0.d0 .and. dabs(norm_no_inv(state_target,ispin)) .gt. thresh_norm)then call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) energies_alpha_beta(state_target, ispin) += energies(state_target) - if(orb_i == 5 .and. orb_v == 20)then -! if(orb_i == 2 .and. orb_v == 6 )then - print*, ispin, energy_cas_dyall_no_exchange(1) , energies_alpha_beta(state_target, ispin) - print*, ispin, energy_cas_dyall_no_exchange(1) - energies_alpha_beta(state_target, ispin) - endif endif enddo enddo ! ispin do state_target = 1, N_states if((norm_no_inv(state_target,1) + norm_no_inv(state_target,2)) .ne. 0.d0)then one_anhil_one_creat_inact_virt(iorb,vorb,state_target) = energy_cas_dyall_no_exchange(state_target) - & - ( energies_alpha_beta(state_target,1) + energies_alpha_beta(state_target,2) ) & +! 0.5d0 * (energies_alpha_beta(state_target,1) + energies_alpha_beta(state_target,2)) + ( energies_alpha_beta(state_target,1) + energies_alpha_beta(state_target,2) ) & /( norm_bis(state_target,1) + norm_bis(state_target,2) ) else one_anhil_one_creat_inact_virt(iorb,vorb,state_target) = 0.d0 endif if(dabs(dabs(one_anhil_one_creat_inact_virt(iorb,vorb,state_target)) - 1.30584271462d0) < 1.d-11)then +! if(dabs(dabs(one_anhil_one_creat_inact_virt(iorb,vorb,state_target)) - 1.29269686324d0) < 1.d-11)then + print*, '' print*, orb_i,orb_v - print*, energy_cas_dyall_no_exchange(1) - energies_alpha_beta(state_target,1) / norm_bis(state_target,1) - print*, energy_cas_dyall_no_exchange(1) - energies_alpha_beta(state_target,2) / norm_bis(state_target,2) + print*, energy_cas_dyall_no_exchange(1) - energies_alpha_beta(state_target,1) !/ norm_bis(state_target,1) + print*, energy_cas_dyall_no_exchange(1) - energies_alpha_beta(state_target,2) !/ norm_bis(state_target,2) print*, fock_core_inactive_total_spin_trace(orb_i,1) print*, fock_virt_total_spin_trace(orb_v,1) print*, one_anhil_one_creat_inact_virt(iorb,vorb,state_target) + print*, '' + endif + if(dabs(one_anhil_one_creat_inact_virt(iorb,vorb,state_target)) .gt. 1.d-10)then + write(*,'(F11.8)'), one_anhil_one_creat_inact_virt(iorb,vorb,state_target) +! if(dabs(one_anhil_one_creat_inact_virt(iorb,vorb,state_target)) .lt. 1.d-2)then +! one_anhil_one_creat_inact_virt(iorb,vorb,state_target) = 0.d0 +! print*, orb_i,orb_v +! endif endif enddo enddo @@ -852,9 +906,6 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State norm_bis = 0.d0 do ispin = 1,2 do i = 1, n_det_ref -! if(orb_a == 6 .and. orb_v == 12)then -! print*, 'i ref = ',i -! endif do j = 1, N_int psi_in_out(j,1,i) = psi_ref(j,1,i) psi_in_out(j,2,i) = psi_ref(j,2,i) @@ -866,11 +917,6 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State enddo else call i_H_j(psi_in_out(1,1,i),psi_ref(1,1,i),N_int,hij) - if(orb_a == 6 .and. orb_v == 12)then - call debug_det(psi_ref(1,1,i),N_int) - call debug_det(psi_in_out(1,1,i),N_int) - print*, hij - endif do j = 1, n_states double precision :: contrib psi_in_out_coef(i,j) = psi_ref_coef(i,j) * hij @@ -907,7 +953,6 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State do state_target = 1, N_states energies_alpha_beta(state_target, ispin) = 0.d0 if(norm(state_target,ispin) .ne. 0.d0 .and. dabs(norm_no_inv(state_target,ispin)) .gt. thresh_norm)then -! call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) energies_alpha_beta(state_target, ispin) += energies(state_target) endif @@ -915,7 +960,6 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State enddo ! ispin do state_target = 1, N_states if((norm_no_inv(state_target,1) + norm_no_inv(state_target,2)) .ne. 0.d0)then -! one_creat_virt(aorb,vorb,state_target) = energy_cas_dyall(state_target) - & one_creat_virt(aorb,vorb,state_target) = energy_cas_dyall_no_exchange(state_target) - & ( energies_alpha_beta(state_target,1) + energies_alpha_beta(state_target,2) ) & /( norm_bis(state_target,1) + norm_bis(state_target,2) ) diff --git a/plugins/MRPT_Utils/excitations_cas.irp.f b/plugins/MRPT_Utils/excitations_cas.irp.f index 768abe8c..4042d90b 100644 --- a/plugins/MRPT_Utils/excitations_cas.irp.f +++ b/plugins/MRPT_Utils/excitations_cas.irp.f @@ -25,6 +25,7 @@ subroutine apply_exc_to_psi(orb,hole_particle,spin_exc, & integer :: det_tmp(N_int), det_tmp_bis(N_int) double precision :: phase double precision :: norm_factor +! print*, orb,hole_particle,spin_exc elec_num_tab_local = 0 do i = 1, ndet @@ -36,6 +37,7 @@ subroutine apply_exc_to_psi(orb,hole_particle,spin_exc, & exit endif enddo +! print*, elec_num_tab_local(1),elec_num_tab_local(2) if(hole_particle == 1)then do i = 1, ndet call set_bit_to_integer(orb,psi_in_out(1,spin_exc,i),N_int) @@ -675,6 +677,7 @@ subroutine i_H_j_dyall_no_exchange(key_i,key_j,Nint,hij) integer :: n_occ_ab(2) logical :: has_mipi(Nint*bit_kind_size) double precision :: mipi(Nint*bit_kind_size) + double precision :: diag_H_mat_elem PROVIDE mo_bielec_integrals_in_map mo_integrals_map ASSERT (Nint > 0) @@ -771,9 +774,11 @@ subroutine i_H_j_dyall_no_exchange(key_i,key_j,Nint,hij) endif hij = phase*(hij + mo_mono_elec_integral(m,p) + fock_operator_active_from_core_inact(m,p) ) +! hij = phase*(hij + mo_mono_elec_integral(m,p) ) case (0) hij = diag_H_mat_elem_no_elec_check_no_exchange(key_i,Nint) +! hij = diag_H_mat_elem(key_i,Nint) ! hij = 0.d0 end select end @@ -799,7 +804,7 @@ double precision function diag_H_mat_elem_no_elec_check_no_exchange(det_in,Nint) ! alpha - alpha do i = 1, elec_num_tab_local(1) iorb = occ(i,1) - diag_H_mat_elem_no_elec_check_no_exchange += mo_mono_elec_integral(iorb,iorb) !+ fock_operator_active_from_core_inact(iorb,iorb) + diag_H_mat_elem_no_elec_check_no_exchange += mo_mono_elec_integral(iorb,iorb) !+ fock_operator_active_from_core_inact(iorb,iorb) do j = i+1, elec_num_tab_local(1) jorb = occ(j,1) diag_H_mat_elem_no_elec_check_no_exchange += mo_bielec_integral_jj(jorb,iorb) @@ -809,7 +814,7 @@ double precision function diag_H_mat_elem_no_elec_check_no_exchange(det_in,Nint) ! beta - beta do i = 1, elec_num_tab_local(2) iorb = occ(i,2) - diag_H_mat_elem_no_elec_check_no_exchange += mo_mono_elec_integral(iorb,iorb) !+ fock_operator_active_from_core_inact(iorb,iorb) + diag_H_mat_elem_no_elec_check_no_exchange += mo_mono_elec_integral(iorb,iorb) !+ fock_operator_active_from_core_inact(iorb,iorb) do j = i+1, elec_num_tab_local(2) jorb = occ(j,2) diag_H_mat_elem_no_elec_check_no_exchange += mo_bielec_integral_jj(jorb,iorb) @@ -835,7 +840,7 @@ double precision function diag_H_mat_elem_no_elec_check_no_exchange(det_in,Nint) do j = 1, n_core_inact_orb jorb = list_core_inact(j) diag_H_mat_elem_no_elec_check_no_exchange += 2.d0 * mo_bielec_integral_jj(jorb,iorb) - core_act_exchange(1) += - mo_bielec_integral_jj_exchange(jorb,iorb) +! core_act_exchange(1) += - mo_bielec_integral_jj_exchange(jorb,iorb) ! diag_H_mat_elem_no_elec_check_no_exchange += core_act_exchange(1) enddo enddo @@ -846,7 +851,7 @@ double precision function diag_H_mat_elem_no_elec_check_no_exchange(det_in,Nint) do j = 1, n_core_inact_orb jorb = list_core_inact(j) diag_H_mat_elem_no_elec_check_no_exchange += 2.d0 * mo_bielec_integral_jj(jorb,iorb) - core_act_exchange(2) += - mo_bielec_integral_jj_exchange(jorb,iorb) +! core_act_exchange(2) += - mo_bielec_integral_jj_exchange(jorb,iorb) ! diag_H_mat_elem_no_elec_check_no_exchange += core_act_exchange(2) enddo enddo @@ -884,3 +889,45 @@ subroutine u0_H_dyall_u0_no_exchange(energies,psi_in,psi_in_coef,ndet,dim_psi_in energies(state_target) = accu deallocate(psi_coef_tmp) end + + + +!subroutine u0_H_dyall_u0_no_exchange_bis(energies,psi_in,psi_in_active,psi_in_coef,ndet,dim_psi_in,dim_psi_coef,N_states_in,state_target) +subroutine u0_H_dyall_u0_no_exchange_bis(energies,psi_in,psi_in_coef,ndet,dim_psi_in,dim_psi_coef,N_states_in,state_target) + use bitmasks + implicit none + integer, intent(in) :: N_states_in,ndet,dim_psi_in,dim_psi_coef,state_target +!integer(bit_kind), intent(in) :: psi_in(N_int,2,dim_psi_in),psi_in_active(N_int,2,dim_psi_in) + integer(bit_kind), intent(in) :: psi_in(N_int,2,dim_psi_in) + double precision, intent(in) :: psi_in_coef(dim_psi_coef,N_states_in) + double precision, intent(out) :: energies(N_states_in) + + integer :: i,j + double precision :: hij,accu + energies = 0.d0 + accu = 0.d0 + double precision, allocatable :: psi_coef_tmp(:) + allocate(psi_coef_tmp(ndet)) + + do i = 1, ndet + psi_coef_tmp(i) = psi_in_coef(i,state_target) + enddo + + double precision :: hij_bis,diag_H_mat_elem + do i = 1, ndet + if(psi_coef_tmp(i)==0.d0)cycle + do j = i+1, ndet + if(psi_coef_tmp(j)==0.d0)cycle +! call i_H_j_dyall_no_exchange(psi_in_active(1,1,i),psi_in_active(1,1,j),N_int,hij) + call i_H_j(psi_in(1,1,i),psi_in(1,1,j),N_int,hij) + accu += 2.d0 * psi_coef_tmp(i) * psi_coef_tmp(j) * hij + enddo + enddo + do i = 1, N_det + if(psi_coef_tmp(i)==0.d0)cycle + accu += psi_coef_tmp(i) * psi_coef_tmp(i) * diag_H_mat_elem(psi_in(1,1,i),N_int) + enddo + energies(state_target) = accu + deallocate(psi_coef_tmp) +end + diff --git a/plugins/MRPT_Utils/fock_like_operators.irp.f b/plugins/MRPT_Utils/fock_like_operators.irp.f index d4ce0661..f16aba26 100644 --- a/plugins/MRPT_Utils/fock_like_operators.irp.f +++ b/plugins/MRPT_Utils/fock_like_operators.irp.f @@ -197,7 +197,7 @@ k_inact_core_orb = list_core_inact(k) coulomb = get_mo_bielec_integral(k_inact_core_orb,iorb,k_inact_core_orb,jorb,mo_integrals_map) exchange = get_mo_bielec_integral(k_inact_core_orb,jorb,iorb,k_inact_core_orb,mo_integrals_map) - accu += 2.d0 * coulomb - exchange + accu += 2.d0 * coulomb - exchange enddo fock_operator_active_from_core_inact(iorb,jorb) = accu enddo diff --git a/plugins/MRPT_Utils/mrpt_dress.irp.f b/plugins/MRPT_Utils/mrpt_dress.irp.f index 91bb7a54..9699a1df 100644 --- a/plugins/MRPT_Utils/mrpt_dress.irp.f +++ b/plugins/MRPT_Utils/mrpt_dress.irp.f @@ -122,7 +122,7 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip enddo else call get_delta_e_dyall(psi_ref(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e) -! !!!!!!!!!!!!! SHIFTED BK + !!!!!!!!!!!!! SHIFTED BK ! double precision :: hjj ! call i_h_j(tq(1,1,i_alpha),tq(1,1,i_alpha),Nint,hjj) ! delta_e(1) = CI_electronic_energy(1) - hjj @@ -141,7 +141,11 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip do j = 1, idx_alpha(0) index_j = idx_alpha(j) !!!!!!!!!!!!!!!!!! WARNING TEST - if(index_j .ne. index_i)cycle + !!!!!!!!!!!!!!!!!! WARNING TEST +! if(index_j .ne. index_i)cycle + !!!!!!!!!!!!!!!!!! WARNING TEST + !!!!!!!!!!!!!!!!!! WARNING TEST + !!!!!!!!!!!!!!!!!! WARNING TEST do i_state=1,N_states ! standard dressing first order delta_ij_(index_i,index_j,i_state) += hij_array(index_j) * hij_tmp * delta_e_inv_array(index_j,i_state) diff --git a/plugins/MRPT_Utils/psi_active_prov.irp.f b/plugins/MRPT_Utils/psi_active_prov.irp.f index 9d0d1fc6..ec6bbe50 100644 --- a/plugins/MRPT_Utils/psi_active_prov.irp.f +++ b/plugins/MRPT_Utils/psi_active_prov.irp.f @@ -14,7 +14,7 @@ BEGIN_PROVIDER [integer(bit_kind), psi_active, (N_int,2,psi_det_size)] psi_active(j,1,i) = iand(psi_ref(j,1,i),cas_bitmask(j,1,1)) psi_active(j,2,i) = iand(psi_ref(j,2,i),cas_bitmask(j,1,1)) enddo - call debug_det(psi_active(1,1,i),N_int) +! call debug_det(psi_active(1,1,i),N_int) enddo END_PROVIDER @@ -330,6 +330,7 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) i_part = list_virt_reverse(p1) do i_state = 1, N_states delta_e_act(i_state) += one_creat_virt(i_hole,i_part,i_state) +! delta_e_act += 1.d12 enddo else if (degree == 2)then do i_state = 1, N_states diff --git a/plugins/loc_cele/loc_cele.irp.f b/plugins/loc_cele/loc_cele.irp.f index 2dda522e..67e74f08 100644 --- a/plugins/loc_cele/loc_cele.irp.f +++ b/plugins/loc_cele/loc_cele.irp.f @@ -101,10 +101,12 @@ cmoref = 0.d0 irot = 0 - irot(1,1) = 5 - irot(2,1) = 6 - cmoref(6,1,1) = 1d0 - cmoref(26,2,1) = 1d0 + irot(1,1) = 14 + irot(2,1) = 15 +! cmoref(6,1,1) = 1.d0 +! cmoref(26,2,1) = 1.d0 + cmoref(36,1,1) = 1.d0 + cmoref(56,2,1) = 1.d0 ! !!! H2O ! irot(1,1) = 4 diff --git a/src/Determinants/H_apply.irp.f b/src/Determinants/H_apply.irp.f index 411fe703..53e31647 100644 --- a/src/Determinants/H_apply.irp.f +++ b/src/Determinants/H_apply.irp.f @@ -195,6 +195,7 @@ subroutine copy_H_apply_buffer_to_wf !call remove_duplicates_in_psi_det(found_duplicates) end + subroutine remove_duplicates_in_psi_det(found_duplicates) implicit none logical, intent(out) :: found_duplicates @@ -270,6 +271,81 @@ subroutine remove_duplicates_in_psi_det(found_duplicates) deallocate (duplicate,bit_tmp) end +subroutine remove_duplicates_in_psi_det_new(found_duplicates) + implicit none + logical, intent(out) :: found_duplicates + BEGIN_DOC +! Removes duplicate determinants in the wave function. + END_DOC + integer :: i,j,k + integer(bit_kind), allocatable :: bit_tmp(:) + logical,allocatable :: duplicate(:) + + allocate (duplicate(N_det), bit_tmp(N_det)) + + do i=1,N_det + integer, external :: det_search_key + !$DIR FORCEINLINE + bit_tmp(i) = det_search_key(psi_det_sorted_bit(1,1,i),N_int) + duplicate(i) = .False. + enddo + + do i=1,N_det-1 + if (duplicate(i)) then + cycle + endif + j = i+1 + do while (bit_tmp(j)==bit_tmp(i)) + if (duplicate(j)) then + j += 1 + if (j > N_det) then + exit + else + cycle + endif + endif + duplicate(j) = .True. + do k=1,N_int + if ( (psi_det_sorted_bit(k,1,i) /= psi_det_sorted_bit(k,1,j) ) & + .or. (psi_det_sorted_bit(k,2,i) /= psi_det_sorted_bit(k,2,j) ) ) then + duplicate(j) = .False. + exit + endif + enddo + j += 1 + if (j > N_det) then + exit + endif + enddo + enddo + + found_duplicates = .False. + do i=1,N_det + if (duplicate(i)) then + found_duplicates = .True. + exit + endif + enddo + + if (found_duplicates) then + k=0 + do i=1,N_det + if (.not.duplicate(i)) then + k += 1 + psi_det(:,:,k) = psi_det_sorted_bit (:,:,i) + psi_coef(k,:) = psi_coef_sorted_bit(i,:) + else + psi_det(:,:,k) = 0_bit_kind + psi_coef(k,:) = 0.d0 + endif + enddo + N_det = k + call write_bool(output_determinants,found_duplicates,'Found duplicate determinants') + SOFT_TOUCH N_det psi_det psi_coef + endif + deallocate (duplicate,bit_tmp) +end + subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc) use bitmasks diff --git a/src/Determinants/density_matrix.irp.f b/src/Determinants/density_matrix.irp.f index 6bafa287..56590d9c 100644 --- a/src/Determinants/density_matrix.irp.f +++ b/src/Determinants/density_matrix.irp.f @@ -134,7 +134,6 @@ END_PROVIDER !$OMP END CRITICAL deallocate(tmp_a,tmp_b) !$OMP END PARALLEL - END_PROVIDER BEGIN_PROVIDER [ double precision, one_body_single_double_dm_mo_alpha, (mo_tot_num_align,mo_tot_num) ] diff --git a/src/Determinants/truncate_wf.irp.f b/src/Determinants/truncate_wf.irp.f index aba16fa7..49b5e70a 100644 --- a/src/Determinants/truncate_wf.irp.f +++ b/src/Determinants/truncate_wf.irp.f @@ -1,8 +1,52 @@ program s2_eig_restart implicit none read_wf = .True. - call routine + call routine_2 end + +subroutine routine_2 + implicit none + integer :: i,j,k,l + use bitmasks + integer :: n_det_restart,degree + integer(bit_kind),allocatable :: psi_det_tmp(:,:,:) + double precision ,allocatable :: psi_coef_tmp(:,:),accu(:) + integer, allocatable :: index_restart(:) + allocate(index_restart(N_det)) + print*, 'How many Slater determinants would ou like ?' + read(5,*)N_det_restart + do i = 1, N_det_restart + index_restart(i) = i + enddo + allocate (psi_det_tmp(N_int,2,N_det_restart),psi_coef_tmp(N_det_restart,N_states),accu(N_states)) + accu = 0.d0 + do i = 1, N_det_restart + do j = 1, N_int + psi_det_tmp(j,1,i) = psi_det(j,1,index_restart(i)) + psi_det_tmp(j,2,i) = psi_det(j,2,index_restart(i)) + enddo + do j = 1,N_states + psi_coef_tmp(i,j) = psi_coef(index_restart(i),j) + accu(j) += psi_coef_tmp(i,j) * psi_coef_tmp(i,j) + enddo + enddo + do j = 1, N_states + accu(j) = 1.d0/dsqrt(accu(j)) + enddo + do j = 1,N_states + do i = 1, N_det_restart + psi_coef_tmp(i,j) = psi_coef_tmp(i,j) * accu(j) + enddo + enddo + call save_wavefunction_general(N_det_restart,N_states,psi_det_tmp,N_det_restart,psi_coef_tmp) + + deallocate (psi_det_tmp,psi_coef_tmp,accu,index_restart) + + + +end + + subroutine routine implicit none call make_s2_eigenfunction From 8885297493b6c8548b2882453487e1bb46cd579c Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Thu, 16 Mar 2017 21:21:45 +0100 Subject: [PATCH 37/64] Added SCF_density --- plugins/SCF_density/.gitignore | 25 + plugins/SCF_density/EZFIO.cfg | 35 ++ plugins/SCF_density/Fock_matrix.irp.f | 437 ++++++++++++++++++ .../SCF_density/HF_density_matrix_ao.irp.f | 66 +++ plugins/SCF_density/NEEDED_CHILDREN_MODULES | 1 + plugins/SCF_density/README.rst | 175 +++++++ plugins/SCF_density/damping_SCF.irp.f | 132 ++++++ plugins/SCF_density/diagonalize_fock.irp.f | 124 +++++ plugins/SCF_density/huckel.irp.f | 32 ++ 9 files changed, 1027 insertions(+) create mode 100644 plugins/SCF_density/.gitignore create mode 100644 plugins/SCF_density/EZFIO.cfg create mode 100644 plugins/SCF_density/Fock_matrix.irp.f create mode 100644 plugins/SCF_density/HF_density_matrix_ao.irp.f create mode 100644 plugins/SCF_density/NEEDED_CHILDREN_MODULES create mode 100644 plugins/SCF_density/README.rst create mode 100644 plugins/SCF_density/damping_SCF.irp.f create mode 100644 plugins/SCF_density/diagonalize_fock.irp.f create mode 100644 plugins/SCF_density/huckel.irp.f diff --git a/plugins/SCF_density/.gitignore b/plugins/SCF_density/.gitignore new file mode 100644 index 00000000..9f1c0929 --- /dev/null +++ b/plugins/SCF_density/.gitignore @@ -0,0 +1,25 @@ +# Automatically created by $QP_ROOT/scripts/module/module_handler.py +.ninja_deps +.ninja_log +AO_Basis +Bitmask +Electrons +Ezfio_files +Huckel_guess +IRPF90_man +IRPF90_temp +Integrals_Bielec +Integrals_Monoelec +MOGuess +MO_Basis +Makefile +Makefile.depend +Nuclei +Pseudo +SCF +Utils +ZMQ +ezfio_interface.irp.f +irpf90.make +irpf90_entities +tags \ No newline at end of file diff --git a/plugins/SCF_density/EZFIO.cfg b/plugins/SCF_density/EZFIO.cfg new file mode 100644 index 00000000..2fa29cf0 --- /dev/null +++ b/plugins/SCF_density/EZFIO.cfg @@ -0,0 +1,35 @@ +[thresh_scf] +type: Threshold +doc: Threshold on the convergence of the Hartree Fock energy +interface: ezfio,provider,ocaml +default: 1.e-10 + +[n_it_scf_max] +type: Strictly_positive_int +doc: Maximum number of SCF iterations +interface: ezfio,provider,ocaml +default: 200 + +[level_shift] +type: Positive_float +doc: Energy shift on the virtual MOs to improve SCF convergence +interface: ezfio,provider,ocaml +default: 0.5 + +[mo_guess_type] +type: MO_guess +doc: Initial MO guess. Can be [ Huckel | HCore ] +interface: ezfio,provider,ocaml +default: Huckel + +[energy] +type: double precision +doc: Calculated HF energy +interface: ezfio + +[no_oa_or_av_opt] +type: logical +doc: If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure +interface: ezfio,provider,ocaml +default: False + diff --git a/plugins/SCF_density/Fock_matrix.irp.f b/plugins/SCF_density/Fock_matrix.irp.f new file mode 100644 index 00000000..af9255c8 --- /dev/null +++ b/plugins/SCF_density/Fock_matrix.irp.f @@ -0,0 +1,437 @@ + BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num_align,mo_tot_num) ] +&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)] + implicit none + BEGIN_DOC + ! Fock matrix on the MO basis. + ! For open shells, the ROHF Fock Matrix is + ! + ! | F-K | F + K/2 | F | + ! |---------------------------------| + ! | F + K/2 | F | F - K/2 | + ! |---------------------------------| + ! | F | F - K/2 | F + K | + ! + ! F = 1/2 (Fa + Fb) + ! + ! K = Fb - Fa + ! + END_DOC + integer :: i,j,n + if (elec_alpha_num == elec_beta_num) then + Fock_matrix_mo = Fock_matrix_alpha_mo + else + + do j=1,elec_beta_num + ! F-K + do i=1,elec_beta_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& + - (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) + enddo + ! F+K/2 + do i=elec_beta_num+1,elec_alpha_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& + + 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) + enddo + ! F + do i=elec_alpha_num+1, mo_tot_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) + enddo + enddo + + do j=elec_beta_num+1,elec_alpha_num + ! F+K/2 + do i=1,elec_beta_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& + + 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) + enddo + ! F + do i=elec_beta_num+1,elec_alpha_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) + enddo + ! F-K/2 + do i=elec_alpha_num+1, mo_tot_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& + - 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) + enddo + enddo + + do j=elec_alpha_num+1, mo_tot_num + ! F + do i=1,elec_beta_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) + enddo + ! F-K/2 + do i=elec_beta_num+1,elec_alpha_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& + - 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) + enddo + ! F+K + do i=elec_alpha_num+1,mo_tot_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) & + + (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) + enddo + enddo + + endif + + do i = 1, mo_tot_num + Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i) + enddo +END_PROVIDER + + + + BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_ao, (ao_num_align, ao_num) ] +&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_ao, (ao_num_align, ao_num) ] + implicit none + BEGIN_DOC + ! Alpha Fock matrix in AO basis set + END_DOC + + integer :: i,j + do j=1,ao_num + !DIR$ VECTOR ALIGNED + do i=1,ao_num + Fock_matrix_alpha_ao(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j) + Fock_matrix_beta_ao (i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j) + enddo + enddo + +END_PROVIDER + + + BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num_align, ao_num) ] +&BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta , (ao_num_align, ao_num) ] + use map_module + implicit none + BEGIN_DOC + ! Alpha Fock matrix in AO basis set + END_DOC + + integer :: i,j,k,l,k1,r,s + integer :: i0,j0,k0,l0 + integer*8 :: p,q + double precision :: integral, c0, c1, c2 + double precision :: ao_bielec_integral, local_threshold + double precision, allocatable :: ao_bi_elec_integral_alpha_tmp(:,:) + double precision, allocatable :: ao_bi_elec_integral_beta_tmp(:,:) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_beta_tmp + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_alpha_tmp + + ao_bi_elec_integral_alpha = 0.d0 + ao_bi_elec_integral_beta = 0.d0 + if (do_direct_integrals) then + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, & + !$OMP ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp, c0, c1, c2, & + !$OMP local_threshold)& + !$OMP SHARED(ao_num,ao_num_align,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,& + !$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, & + !$OMP ao_overlap_abs, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta) + + allocate(keys(1), values(1)) + allocate(ao_bi_elec_integral_alpha_tmp(ao_num_align,ao_num), & + ao_bi_elec_integral_beta_tmp(ao_num_align,ao_num)) + ao_bi_elec_integral_alpha_tmp = 0.d0 + ao_bi_elec_integral_beta_tmp = 0.d0 + + q = ao_num*ao_num*ao_num*ao_num + !$OMP DO SCHEDULE(dynamic) + do p=1_8,q + call bielec_integrals_index_reverse(kk,ii,ll,jj,p) + if ( (kk(1)>ao_num).or. & + (ii(1)>ao_num).or. & + (jj(1)>ao_num).or. & + (ll(1)>ao_num) ) then + cycle + endif + k = kk(1) + i = ii(1) + l = ll(1) + j = jj(1) + + if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) & + < ao_integrals_threshold) then + cycle + endif + local_threshold = ao_bielec_integral_schwartz(k,l)*ao_bielec_integral_schwartz(i,j) + if (local_threshold < ao_integrals_threshold) then + cycle + endif + i0 = i + j0 = j + k0 = k + l0 = l + values(1) = 0.d0 + local_threshold = ao_integrals_threshold/local_threshold + do k2=1,8 + if (kk(k2)==0) then + cycle + endif + i = ii(k2) + j = jj(k2) + k = kk(k2) + l = ll(k2) + c0 = HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l) + c1 = HF_density_matrix_ao_alpha(k,i) + c2 = HF_density_matrix_ao_beta(k,i) + if ( dabs(c0)+dabs(c1)+dabs(c2) < local_threshold) then + cycle + endif + if (values(1) == 0.d0) then + values(1) = ao_bielec_integral(k0,l0,i0,j0) + endif + integral = c0 * values(1) + ao_bi_elec_integral_alpha_tmp(i,j) += integral + ao_bi_elec_integral_beta_tmp (i,j) += integral + integral = values(1) + ao_bi_elec_integral_alpha_tmp(l,j) -= c1 * integral + ao_bi_elec_integral_beta_tmp (l,j) -= c2 * integral + enddo + enddo + !$OMP END DO NOWAIT + !$OMP CRITICAL + ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp + !$OMP END CRITICAL + !$OMP CRITICAL + ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp + !$OMP END CRITICAL + deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp) + !$OMP END PARALLEL + else + PROVIDE ao_bielec_integrals_in_map + + integer(omp_lock_kind) :: lck(ao_num) + integer*8 :: i8 + integer :: ii(8), jj(8), kk(8), ll(8), k2 + integer(cache_map_size_kind) :: n_elements_max, n_elements + integer(key_kind), allocatable :: keys(:) + double precision, allocatable :: values(:) + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, & + !$OMP n_elements,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)& + !$OMP SHARED(ao_num,ao_num_align,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,& + !$OMP ao_integrals_map, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta) + + call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max) + allocate(keys(n_elements_max), values(n_elements_max)) + allocate(ao_bi_elec_integral_alpha_tmp(ao_num_align,ao_num), & + ao_bi_elec_integral_beta_tmp(ao_num_align,ao_num)) + ao_bi_elec_integral_alpha_tmp = 0.d0 + ao_bi_elec_integral_beta_tmp = 0.d0 + + !$OMP DO SCHEDULE(dynamic) + !DIR$ NOVECTOR + do i8=0_8,ao_integrals_map%map_size + n_elements = n_elements_max + call get_cache_map(ao_integrals_map,i8,keys,values,n_elements) + do k1=1,n_elements + call bielec_integrals_index_reverse(kk,ii,ll,jj,keys(k1)) + + do k2=1,8 + if (kk(k2)==0) then + cycle + endif + i = ii(k2) + j = jj(k2) + k = kk(k2) + l = ll(k2) + integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(k1) + ao_bi_elec_integral_alpha_tmp(i,j) += integral + ao_bi_elec_integral_beta_tmp (i,j) += integral + integral = values(k1) + ao_bi_elec_integral_alpha_tmp(l,j) -= HF_density_matrix_ao_alpha(k,i) * integral + ao_bi_elec_integral_beta_tmp (l,j) -= HF_density_matrix_ao_beta (k,i) * integral + enddo + enddo + enddo + !$OMP END DO NOWAIT + !$OMP CRITICAL + ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp + !$OMP END CRITICAL + !$OMP CRITICAL + ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp + !$OMP END CRITICAL + deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp) + !$OMP END PARALLEL + + endif + +END_PROVIDER + + + + + + +BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_mo, (mo_tot_num_align,mo_tot_num) ] + implicit none + BEGIN_DOC + ! Fock matrix on the MO basis + END_DOC + double precision, allocatable :: T(:,:) + allocate ( T(ao_num_align,mo_tot_num) ) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T + call dgemm('N','N', ao_num, mo_tot_num, ao_num, & + 1.d0, Fock_matrix_alpha_ao,size(Fock_matrix_alpha_ao,1), & + mo_coef, size(mo_coef,1), & + 0.d0, T, ao_num_align) + call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, & + 1.d0, mo_coef,size(mo_coef,1), & + T, size(T,1), & + 0.d0, Fock_matrix_alpha_mo, mo_tot_num_align) + deallocate(T) +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot_num) ] + implicit none + BEGIN_DOC + ! Fock matrix on the MO basis + END_DOC + double precision, allocatable :: T(:,:) + allocate ( T(ao_num_align,mo_tot_num) ) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T + call dgemm('N','N', ao_num, mo_tot_num, ao_num, & + 1.d0, Fock_matrix_beta_ao,size(Fock_matrix_beta_ao,1), & + mo_coef, size(mo_coef,1), & + 0.d0, T, ao_num_align) + call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, & + 1.d0, mo_coef,size(mo_coef,1), & + T, size(T,1), & + 0.d0, Fock_matrix_beta_mo, mo_tot_num_align) + deallocate(T) +END_PROVIDER + +BEGIN_PROVIDER [ double precision, HF_energy ] + implicit none + BEGIN_DOC + ! Hartree-Fock energy + END_DOC + HF_energy = nuclear_repulsion + + integer :: i,j + do j=1,ao_num + do i=1,ao_num + HF_energy += 0.5d0 * ( & + (ao_mono_elec_integral(i,j) + Fock_matrix_alpha_ao(i,j) ) * HF_density_matrix_ao_alpha(i,j) +& + (ao_mono_elec_integral(i,j) + Fock_matrix_beta_ao (i,j) ) * HF_density_matrix_ao_beta (i,j) ) + enddo + enddo + +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ] + implicit none + BEGIN_DOC + ! Fock matrix in AO basis set + END_DOC + + if ( (elec_alpha_num == elec_beta_num).and. & + (level_shift == 0.) ) & + then + integer :: i,j + do j=1,ao_num + !DIR$ VECTOR ALIGNED + do i=1,ao_num_align + Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j) + enddo + enddo + else + double precision, allocatable :: T(:,:), M(:,:) + integer :: ierr + ! F_ao = S C F_mo C^t S + allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num),stat=ierr) + if (ierr /=0 ) then + print *, irp_here, ' : allocation failed' + endif + +! ao_overlap (ao_num,ao_num) . mo_coef (ao_num,mo_tot_num) +! -> M(ao_num,mo_tot_num) + call dgemm('N','N', ao_num,mo_tot_num,ao_num, 1.d0, & + ao_overlap, size(ao_overlap,1), & + mo_coef, size(mo_coef,1), & + 0.d0, & + M, size(M,1)) + +! M(ao_num,mo_tot_num) . Fock_matrix_mo (mo_tot_num,mo_tot_num) +! -> T(ao_num,mo_tot_num) + call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, & + M, size(M,1), & + Fock_matrix_mo, size(Fock_matrix_mo,1), & + 0.d0, & + T, size(T,1)) + +! T(ao_num,mo_tot_num) . mo_coef^T (mo_tot_num,ao_num) +! -> M(ao_num,ao_num) + call dgemm('N','T', ao_num,ao_num,mo_tot_num, 1.d0, & + T, size(T,1), & + mo_coef, size(mo_coef,1), & + 0.d0, & + M, size(M,1)) + +! M(ao_num,ao_num) . ao_overlap (ao_num,ao_num) +! -> Fock_matrix_ao(ao_num,ao_num) + call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, & + M, size(M,1), & + ao_overlap, size(ao_overlap,1), & + 0.d0, & + Fock_matrix_ao, size(Fock_matrix_ao,1)) + + + deallocate(T) + endif +END_PROVIDER + +subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO) + implicit none + integer, intent(in) :: LDFMO ! size(FMO,1) + integer, intent(in) :: LDFAO ! size(FAO,1) + double precision, intent(in) :: FMO(LDFMO,*) + double precision, intent(out) :: FAO(LDFAO,*) + + double precision, allocatable :: T(:,:), M(:,:) + integer :: ierr + ! F_ao = S C F_mo C^t S + allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num),stat=ierr) + if (ierr /=0 ) then + print *, irp_here, ' : allocation failed' + endif + +! ao_overlap (ao_num,ao_num) . mo_coef (ao_num,mo_tot_num) +! -> M(ao_num,mo_tot_num) + call dgemm('N','N', ao_num,mo_tot_num,ao_num, 1.d0, & + ao_overlap, size(ao_overlap,1), & + mo_coef, size(mo_coef,1), & + 0.d0, & + M, size(M,1)) + +! M(ao_num,mo_tot_num) . FMO (mo_tot_num,mo_tot_num) +! -> T(ao_num,mo_tot_num) + call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, & + M, size(M,1), & + FMO, size(FMO,1), & + 0.d0, & + T, size(T,1)) + +! T(ao_num,mo_tot_num) . mo_coef^T (mo_tot_num,ao_num) +! -> M(ao_num,ao_num) + call dgemm('N','T', ao_num,ao_num,mo_tot_num, 1.d0, & + T, size(T,1), & + mo_coef, size(mo_coef,1), & + 0.d0, & + M, size(M,1)) + +! M(ao_num,ao_num) . ao_overlap (ao_num,ao_num) +! -> Fock_matrix_ao(ao_num,ao_num) + call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, & + M, size(M,1), & + ao_overlap, size(ao_overlap,1), & + 0.d0, & + FAO, size(FAO,1)) + deallocate(T,M) +end + diff --git a/plugins/SCF_density/HF_density_matrix_ao.irp.f b/plugins/SCF_density/HF_density_matrix_ao.irp.f new file mode 100644 index 00000000..a9d601c7 --- /dev/null +++ b/plugins/SCF_density/HF_density_matrix_ao.irp.f @@ -0,0 +1,66 @@ +BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ] + implicit none + BEGIN_DOC + ! S^-1 x Alpha density matrix in the AO basis x S^-1 + END_DOC + +! call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, & +! mo_coef, size(mo_coef,1), & +! mo_coef, size(mo_coef,1), 0.d0, & +! HF_density_matrix_ao_alpha, size(HF_density_matrix_ao_alpha,1)) + integer :: i,j,k,l + double precision :: test_alpha + HF_density_matrix_ao_alpha = 0.d0 + do i = 1, mo_tot_num + do j = 1, mo_tot_num + if(dabs(mo_general_density_alpha(i,j)).le.1.d-10)cycle + do k = 1, ao_num + do l = 1, ao_num + HF_density_matrix_ao_alpha(k,l) += mo_coef(k,i) * mo_coef(l,j) * mo_general_density_alpha(i,j) + enddo + enddo + enddo + enddo + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ] + implicit none + BEGIN_DOC + ! S^-1 Beta density matrix in the AO basis x S^-1 + END_DOC + +! call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, & +! mo_coef, size(mo_coef,1), & +! mo_coef, size(mo_coef,1), 0.d0, & +! HF_density_matrix_ao_beta, size(HF_density_matrix_ao_beta,1)) + integer :: i,j,k,l + double precision :: test_beta + HF_density_matrix_ao_beta = 0.d0 + do i = 1, mo_tot_num + do j = 1, mo_tot_num + do k = 1, ao_num + do l = 1, ao_num + HF_density_matrix_ao_beta(k,l) += mo_coef(k,i) * mo_coef(l,j) * mo_general_density_beta(i,j) + enddo + enddo + enddo + enddo + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ] + implicit none + BEGIN_DOC + ! S^-1 Density matrix in the AO basis S^-1 + END_DOC + ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_alpha,1)) + if (elec_alpha_num== elec_beta_num) then + HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_alpha + else + ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_beta ,1)) + HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_beta + endif + +END_PROVIDER + diff --git a/plugins/SCF_density/NEEDED_CHILDREN_MODULES b/plugins/SCF_density/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..a52d6e8e --- /dev/null +++ b/plugins/SCF_density/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Integrals_Bielec MOGuess Bitmask diff --git a/plugins/SCF_density/README.rst b/plugins/SCF_density/README.rst new file mode 100644 index 00000000..0699bf28 --- /dev/null +++ b/plugins/SCF_density/README.rst @@ -0,0 +1,175 @@ +=================== +SCF_density Module +=================== + +From the 140 molecules of the G2 set, only LiO, ONa don't converge well. + +Needed Modules +============== + +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + +.. image:: tree_dependency.png + +* `Integrals_Bielec `_ +* `MOGuess `_ + +Needed Modules +============== +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +.. image:: tree_dependency.png + +* `Integrals_Bielec `_ +* `MOGuess `_ +* `Bitmask `_ + +Documentation +============= +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +`ao_bi_elec_integral_alpha `_ + Alpha Fock matrix in AO basis set + + +`ao_bi_elec_integral_beta `_ + Alpha Fock matrix in AO basis set + + +`create_guess `_ + Create an MO guess if no MOs are present in the EZFIO directory + + +`damping_scf `_ + Undocumented + + +`diagonal_fock_matrix_mo `_ + Diagonal Fock matrix in the MO basis + + +`diagonal_fock_matrix_mo_sum `_ + diagonal element of the fock matrix calculated as the sum over all the interactions + with all the electrons in the RHF determinant + diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij + + +`eigenvectors_fock_matrix_mo `_ + Diagonal Fock matrix in the MO basis + + +`fock_matrix_alpha_ao `_ + Alpha Fock matrix in AO basis set + + +`fock_matrix_alpha_mo `_ + Fock matrix on the MO basis + + +`fock_matrix_ao `_ + Fock matrix in AO basis set + + +`fock_matrix_beta_ao `_ + Alpha Fock matrix in AO basis set + + +`fock_matrix_beta_mo `_ + Fock matrix on the MO basis + + +`fock_matrix_diag_mo `_ + Fock matrix on the MO basis. + For open shells, the ROHF Fock Matrix is + .br + | F-K | F + K/2 | F | + |---------------------------------| + | F + K/2 | F | F - K/2 | + |---------------------------------| + | F | F - K/2 | F + K | + .br + F = 1/2 (Fa + Fb) + .br + K = Fb - Fa + .br + + +`fock_matrix_mo `_ + Fock matrix on the MO basis. + For open shells, the ROHF Fock Matrix is + .br + | F-K | F + K/2 | F | + |---------------------------------| + | F + K/2 | F | F - K/2 | + |---------------------------------| + | F | F - K/2 | F + K | + .br + F = 1/2 (Fa + Fb) + .br + K = Fb - Fa + .br + + +`fock_mo_to_ao `_ + Undocumented + + +`guess `_ + Undocumented + + +`hf_density_matrix_ao `_ + S^-1 Density matrix in the AO basis S^-1 + + +`hf_density_matrix_ao_alpha `_ + S^-1 x Alpha density matrix in the AO basis x S^-1 + + +`hf_density_matrix_ao_beta `_ + S^-1 Beta density matrix in the AO basis x S^-1 + + +`hf_energy `_ + Hartree-Fock energy + + +`huckel_guess `_ + Build the MOs using the extended Huckel model + + +`level_shift `_ + Energy shift on the virtual MOs to improve SCF convergence + + +`mo_guess_type `_ + Initial MO guess. Can be [ Huckel | HCore ] + + +`n_it_scf_max `_ + Maximum number of SCF iterations + + +`no_oa_or_av_opt `_ + If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure + + +`run `_ + Run SCF calculation + + +`scf `_ + Produce `Hartree_Fock` MO orbital + output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ + output: hartree_fock.energy + optional: mo_basis.mo_coef + + +`thresh_scf `_ + Threshold on the convergence of the Hartree Fock energy + diff --git a/plugins/SCF_density/damping_SCF.irp.f b/plugins/SCF_density/damping_SCF.irp.f new file mode 100644 index 00000000..aa6f02b0 --- /dev/null +++ b/plugins/SCF_density/damping_SCF.irp.f @@ -0,0 +1,132 @@ +subroutine damping_SCF + implicit none + double precision :: E + double precision, allocatable :: D_alpha(:,:), D_beta(:,:) + double precision :: E_new + double precision, allocatable :: D_new_alpha(:,:), D_new_beta(:,:), F_new(:,:) + double precision, allocatable :: delta_alpha(:,:), delta_beta(:,:) + double precision :: lambda, E_half, a, b, delta_D, delta_E, E_min + + integer :: i,j,k + logical :: saving + character :: save_char + + allocate( & + D_alpha( ao_num_align, ao_num ), & + D_beta( ao_num_align, ao_num ), & + F_new( ao_num_align, ao_num ), & + D_new_alpha( ao_num_align, ao_num ), & + D_new_beta( ao_num_align, ao_num ), & + delta_alpha( ao_num_align, ao_num ), & + delta_beta( ao_num_align, ao_num )) + + do j=1,ao_num + do i=1,ao_num + D_alpha(i,j) = HF_density_matrix_ao_alpha(i,j) + D_beta (i,j) = HF_density_matrix_ao_beta (i,j) + enddo + enddo + + + call write_time(output_hartree_fock) + + write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & + '====','================','================','================', '====' + write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & + ' N ', 'Energy ', 'Energy diff ', 'Density diff ', 'Save' + write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & + '====','================','================','================', '====' + + E = HF_energy + 1.d0 + E_min = HF_energy + delta_D = 0.d0 + do k=1,n_it_scf_max + + delta_E = HF_energy - E + E = HF_energy + + if ( (delta_E < 0.d0).and.(dabs(delta_E) < thresh_scf) ) then + exit + endif + + saving = E < E_min + if (saving) then + call save_mos + save_char = 'X' + E_min = E + else + save_char = ' ' + endif + + write(output_hartree_fock,'(I4,1X,F16.10, 1X, F16.10, 1X, F16.10, 3X, A )') & + k, E, delta_E, delta_D, save_char + + D_alpha = HF_density_matrix_ao_alpha + D_beta = HF_density_matrix_ao_beta + mo_coef = eigenvectors_fock_matrix_mo + TOUCH mo_coef + + D_new_alpha = HF_density_matrix_ao_alpha + D_new_beta = HF_density_matrix_ao_beta + F_new = Fock_matrix_ao + E_new = HF_energy + + delta_alpha = D_new_alpha - D_alpha + delta_beta = D_new_beta - D_beta + + lambda = .5d0 + E_half = 0.d0 + do while (E_half > E) + HF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha + HF_density_matrix_ao_beta = D_beta + lambda * delta_beta + TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta + mo_coef = eigenvectors_fock_matrix_mo + TOUCH mo_coef + E_half = HF_energy + if ((E_half > E).and.(E_new < E)) then + lambda = 1.d0 + exit + else if ((E_half > E).and.(lambda > 5.d-4)) then + lambda = 0.5d0 * lambda + E_new = E_half + else + exit + endif + enddo + + a = (E_new + E - 2.d0*E_half)*2.d0 + b = -E_new - 3.d0*E + 4.d0*E_half + lambda = -lambda*b/(a+1.d-16) + D_alpha = (1.d0-lambda) * D_alpha + lambda * D_new_alpha + D_beta = (1.d0-lambda) * D_beta + lambda * D_new_beta + delta_E = HF_energy - E + do j=1,ao_num + do i=1,ao_num + delta_D = delta_D + & + (D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j))*(D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j)) + & + (D_beta (i,j) - HF_density_matrix_ao_beta (i,j))*(D_beta (i,j) - HF_density_matrix_ao_beta (i,j)) + enddo + enddo + delta_D = dsqrt(delta_D/dble(ao_num)**2) + HF_density_matrix_ao_alpha = D_alpha + HF_density_matrix_ao_beta = D_beta + TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta + mo_coef = eigenvectors_fock_matrix_mo + TOUCH mo_coef + + + enddo + write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') '====','================','================','================', '====' + write(output_hartree_fock,*) + + if(.not.no_oa_or_av_opt)then + call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label,1) + endif + + call write_double(output_hartree_fock, E_min, 'Hartree-Fock energy') + call ezfio_set_hartree_fock_energy(E_min) + + call write_time(output_hartree_fock) + + deallocate(D_alpha,D_beta,F_new,D_new_alpha,D_new_beta,delta_alpha,delta_beta) +end diff --git a/plugins/SCF_density/diagonalize_fock.irp.f b/plugins/SCF_density/diagonalize_fock.irp.f new file mode 100644 index 00000000..2983abeb --- /dev/null +++ b/plugins/SCF_density/diagonalize_fock.irp.f @@ -0,0 +1,124 @@ + BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ] +&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ] + implicit none + BEGIN_DOC + ! Diagonal Fock matrix in the MO basis + END_DOC + + integer :: i,j + integer :: liwork, lwork, n, info + integer, allocatable :: iwork(:) + double precision, allocatable :: work(:), F(:,:), S(:,:) + + + allocate( F(mo_tot_num_align,mo_tot_num) ) + do j=1,mo_tot_num + do i=1,mo_tot_num + F(i,j) = Fock_matrix_mo(i,j) + enddo + enddo +! print*, no_oa_or_av_opt + if(no_oa_or_av_opt)then + integer :: iorb,jorb + do i = 1, n_act_orb + iorb = list_act(i) + do j = 1, n_inact_orb + jorb = list_inact(j) + F(iorb,jorb) = 0.d0 + F(jorb,iorb) = 0.d0 + enddo + do j = 1, n_virt_orb + jorb = list_virt(j) + F(iorb,jorb) = 0.d0 + F(jorb,iorb) = 0.d0 + enddo + do j = 1, n_core_orb + jorb = list_core(j) + F(iorb,jorb) = 0.d0 + F(jorb,iorb) = 0.d0 + enddo + enddo +! do i = 1, n_act_orb +! iorb = list_act(i) +! write(*,'(100(F16.10,X))')F(iorb,:) +! enddo + endif + + + + + ! Insert level shift here + do i = elec_beta_num+1, elec_alpha_num + F(i,i) += 0.5d0*level_shift + enddo + + do i = elec_alpha_num+1, mo_tot_num + F(i,i) += level_shift + enddo + + n = mo_tot_num + lwork = 1+6*n + 2*n*n + liwork = 3 + 5*n + + allocate(work(lwork), iwork(liwork) ) + + lwork = -1 + liwork = -1 + + call dsyevd( 'V', 'U', mo_tot_num, F, & + size(F,1), diagonal_Fock_matrix_mo, & + work, lwork, iwork, liwork, info) + + if (info /= 0) then + print *, irp_here//' failed : ', info + stop 1 + endif + lwork = int(work(1)) + liwork = iwork(1) + deallocate(work,iwork) + allocate(work(lwork), iwork(liwork) ) + + call dsyevd( 'V', 'U', mo_tot_num, F, & + size(F,1), diagonal_Fock_matrix_mo, & + work, lwork, iwork, liwork, info) + + if (info /= 0) then + print *, irp_here//' failed : ', info + stop 1 + endif + + call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, & + mo_coef, size(mo_coef,1), F, size(F,1), & + 0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1)) + deallocate(work, iwork, F) + + +! endif + +END_PROVIDER + +BEGIN_PROVIDER [double precision, diagonal_Fock_matrix_mo_sum, (mo_tot_num)] + implicit none + BEGIN_DOC + ! diagonal element of the fock matrix calculated as the sum over all the interactions + ! with all the electrons in the RHF determinant + ! diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij + END_DOC + integer :: i,j + double precision :: accu + do j = 1,elec_alpha_num + accu = 0.d0 + do i = 1, elec_alpha_num + accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j) + enddo + diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j) + enddo + do j = elec_alpha_num+1,mo_tot_num + accu = 0.d0 + do i = 1, elec_alpha_num + accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j) + enddo + diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j) + enddo + +END_PROVIDER diff --git a/plugins/SCF_density/huckel.irp.f b/plugins/SCF_density/huckel.irp.f new file mode 100644 index 00000000..103de83a --- /dev/null +++ b/plugins/SCF_density/huckel.irp.f @@ -0,0 +1,32 @@ +subroutine huckel_guess + implicit none + BEGIN_DOC +! Build the MOs using the extended Huckel model + END_DOC + integer :: i,j + double precision :: accu + double precision :: c + character*(64) :: label + + label = "Guess" + call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral, & + size(mo_mono_elec_integral,1), & + size(mo_mono_elec_integral,2),label,1) + TOUCH mo_coef + + c = 0.5d0 * 1.75d0 + + do j=1,ao_num + !DIR$ VECTOR ALIGNED + do i=1,ao_num + Fock_matrix_ao(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral_diag(i) + & + ao_mono_elec_integral_diag(j)) + enddo + Fock_matrix_ao(j,j) = Fock_matrix_alpha_ao(j,j) + enddo + TOUCH Fock_matrix_ao + mo_coef = eigenvectors_fock_matrix_mo + SOFT_TOUCH mo_coef + call save_mos + +end From c5cc7e4d47c2489859fbec4f5dca588883a6442b Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 17 Mar 2017 11:40:48 +0100 Subject: [PATCH 38/64] New version of FOBOCI --- plugins/FOBOCI/density_matrix.irp.f | 1 + plugins/FOBOCI/fobo_scf.irp.f | 7 +++++-- .../FOBOCI/foboci_lmct_mlct_threshold_old.irp.f | 1 + plugins/FOBOCI/generators_restart_save.irp.f | 15 +++++++++++++++ plugins/FOBOCI/routines_foboci.irp.f | 4 ++++ 5 files changed, 26 insertions(+), 2 deletions(-) diff --git a/plugins/FOBOCI/density_matrix.irp.f b/plugins/FOBOCI/density_matrix.irp.f index 42138c00..5a06d5d7 100644 --- a/plugins/FOBOCI/density_matrix.irp.f +++ b/plugins/FOBOCI/density_matrix.irp.f @@ -17,6 +17,7 @@ integer :: degree_respect_to_HF_l,index_ref_generators_restart double precision :: inv_coef_ref_generators_restart integer :: i + print*, 'providing the one_body_dm_mo_alpha_generators_restart' do i = 1, N_det_generators_restart ! Find the reference determinant for intermediate normalization diff --git a/plugins/FOBOCI/fobo_scf.irp.f b/plugins/FOBOCI/fobo_scf.irp.f index 8be36b8a..3860493c 100644 --- a/plugins/FOBOCI/fobo_scf.irp.f +++ b/plugins/FOBOCI/fobo_scf.irp.f @@ -26,7 +26,8 @@ subroutine routine_fobo_scf print*,'' character*(64) :: label label = "Natural" - do i = 1, 1 + do i = 1, 10 + call initialize_mo_coef_begin_iteration print*,'*******************************************************************************' print*,'*******************************************************************************' print*,'FOBO-SCF Iteration ',i @@ -52,8 +53,10 @@ subroutine routine_fobo_scf endif call FOBOCI_lmct_mlct_old_thr(i) call save_osoci_natural_mos -! call damping_SCF + call damping_SCF call diag_inactive_virt_and_update_mos + call reorder_active_orb + call save_mos call clear_mo_map call provide_properties enddo diff --git a/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f b/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f index 3d8dfb08..5b549fc3 100644 --- a/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f +++ b/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f @@ -40,6 +40,7 @@ subroutine FOBOCI_lmct_mlct_old_thr(iter) logical :: lmct double precision, allocatable :: psi_singles_coef(:,:) logical :: exit_loop + call update_generators_restart_coef allocate( zero_bitmask(N_int,2) ) do i = 1, n_inact_orb lmct = .True. diff --git a/plugins/FOBOCI/generators_restart_save.irp.f b/plugins/FOBOCI/generators_restart_save.irp.f index eba9f0ad..669c899d 100644 --- a/plugins/FOBOCI/generators_restart_save.irp.f +++ b/plugins/FOBOCI/generators_restart_save.irp.f @@ -74,3 +74,18 @@ END_PROVIDER &BEGIN_PROVIDER [ double precision, psi_coef_generators, (10000,N_states) ] END_PROVIDER + +subroutine update_generators_restart_coef + implicit none + call set_generators_to_generators_restart + call set_psi_det_to_generators + call diagonalize_CI + integer :: i,j,k,l + do i = 1, N_det_generators_restart + do j = 1, N_states + psi_coef_generators_restart(i,j) = psi_coef(i,j) + enddo + enddo + soft_touch psi_coef_generators_restart + provide one_body_dm_mo_alpha_generators_restart +end diff --git a/plugins/FOBOCI/routines_foboci.irp.f b/plugins/FOBOCI/routines_foboci.irp.f index 26ce3b12..cda7dd75 100644 --- a/plugins/FOBOCI/routines_foboci.irp.f +++ b/plugins/FOBOCI/routines_foboci.irp.f @@ -329,6 +329,10 @@ end subroutine initialize_density_matrix_osoci implicit none + call set_generators_to_generators_restart + call set_psi_det_to_generators + call diagonalize_CI + one_body_dm_mo_alpha_osoci = one_body_dm_mo_alpha_generators_restart one_body_dm_mo_beta_osoci = one_body_dm_mo_beta_generators_restart integer :: i From ffb8338487ab3b28137cbc8f6f1474455ceb6651 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 17 Mar 2017 11:45:35 +0100 Subject: [PATCH 39/64] added density.irp.f --- plugins/FOBOCI/density.irp.f | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) create mode 100644 plugins/FOBOCI/density.irp.f diff --git a/plugins/FOBOCI/density.irp.f b/plugins/FOBOCI/density.irp.f new file mode 100644 index 00000000..4a988134 --- /dev/null +++ b/plugins/FOBOCI/density.irp.f @@ -0,0 +1,16 @@ +BEGIN_PROVIDER [double precision, mo_general_density_alpha, (mo_tot_num_align,mo_tot_num)] + implicit none + integer :: i,j,k,l + mo_general_density_alpha = one_body_dm_mo_alpha_generators_restart + +END_PROVIDER + + +BEGIN_PROVIDER [double precision, mo_general_density_beta, (mo_tot_num_align,mo_tot_num)] + implicit none + integer :: i,j,k,l + mo_general_density_beta = one_body_dm_mo_beta_generators_restart + +END_PROVIDER + + From e8e79854291a306a9b545735cb97d976722d758c Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 17 Mar 2017 11:46:43 +0100 Subject: [PATCH 40/64] minor changes in plugins/FOBOCI/SC2_1h1p.irp.f --- config/ifort.cfg | 2 +- plugins/FOBOCI/SC2_1h1p.irp.f | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/config/ifort.cfg b/config/ifort.cfg index 843e887b..ed3108c5 100644 --- a/config/ifort.cfg +++ b/config/ifort.cfg @@ -58,6 +58,6 @@ FCFLAGS : -xSSE2 -C -fpe0 ################# # [OPENMP] -FC : -qopenmp +FC : -openmp IRPF90_FLAGS : --openmp diff --git a/plugins/FOBOCI/SC2_1h1p.irp.f b/plugins/FOBOCI/SC2_1h1p.irp.f index b9378575..8e5ee4dd 100644 --- a/plugins/FOBOCI/SC2_1h1p.irp.f +++ b/plugins/FOBOCI/SC2_1h1p.irp.f @@ -356,7 +356,7 @@ subroutine dressing_1h1p_by_2h2p(dets_in,u_in,diag_H_elements,dim_in,sze,N_st,Ni c_ref = 1.d0/u_in(index_hf,1) do k = 1, n_singles l = index_singles(k) - diag_H_elements(0) -= diag_H_elements(l) + diag_H_elements(1) -= diag_H_elements(l) enddo ! do k = 1, n_doubles ! l = index_doubles(k) From d93d28360f05a5dc0ebfea40a6b29835f21d6224 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 17 Mar 2017 16:17:34 +0100 Subject: [PATCH 41/64] added track_orb.irp.f --- plugins/FOBOCI/track_orb.irp.f | 57 ++++++++++++++++++++++++++++++++++ 1 file changed, 57 insertions(+) create mode 100644 plugins/FOBOCI/track_orb.irp.f diff --git a/plugins/FOBOCI/track_orb.irp.f b/plugins/FOBOCI/track_orb.irp.f new file mode 100644 index 00000000..7f01fe6a --- /dev/null +++ b/plugins/FOBOCI/track_orb.irp.f @@ -0,0 +1,57 @@ + BEGIN_PROVIDER [ double precision, mo_coef_begin_iteration, (ao_num_align,mo_tot_num) ] + implicit none + BEGIN_DOC + ! Alpha and beta one-body density matrix that will be used for the 1h1p approach + END_DOC +END_PROVIDER + +subroutine initialize_mo_coef_begin_iteration + implicit none + mo_coef_begin_iteration = mo_coef + +end + +subroutine reorder_active_orb + implicit none + integer :: i,j,iorb + integer :: k,l + double precision, allocatable :: accu(:) + integer, allocatable :: index_active_orb(:),iorder(:) + double precision, allocatable :: mo_coef_tmp(:,:) + allocate(accu(mo_tot_num),index_active_orb(n_act_orb),iorder(mo_tot_num)) + allocate(mo_coef_tmp(ao_num_align,mo_Tot_num)) + + + do i = 1, n_act_orb + iorb = list_act(i) + do j = 1, mo_tot_num + accu(j) = 0.d0 + iorder(j) = j + do k = 1, ao_num + do l = 1, ao_num + accu(j) += mo_coef_begin_iteration(k,iorb) * mo_coef(l,j) * ao_overlap(k,l) + enddo + enddo + accu(j) = -dabs(accu(j)) + enddo + call dsort(accu,iorder,mo_tot_num) + index_active_orb(i) = iorder(1) + enddo + + double precision :: x + integer :: i1,i2 + print*, 'swapping the active MOs' + do j = 1, n_act_orb + i1 = list_act(j) + i2 = index_active_orb(j) + print*, i1,i2 + do i=1,ao_num_align + x = mo_coef(i,i1) + mo_coef(i,i1) = mo_coef(i,i2) + mo_coef(i,i2) = x + enddo + enddo + + deallocate(accu,index_active_orb, iorder) +end + From 3426fdc10ae5b1e902ee7a3ee2d3386b516b9c1c Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 17 Mar 2017 16:20:37 +0100 Subject: [PATCH 42/64] minor changes --- plugins/Full_CI/NEEDED_CHILDREN_MODULES | 2 +- plugins/MRPT/MRPT_Utils.main.irp.f | 12 ++++++++++-- plugins/MRPT_Utils/ezfio_interface.irp.f | 2 +- plugins/MRPT_Utils/mrpt_utils.irp.f | 10 ++++++++-- 4 files changed, 20 insertions(+), 6 deletions(-) diff --git a/plugins/Full_CI/NEEDED_CHILDREN_MODULES b/plugins/Full_CI/NEEDED_CHILDREN_MODULES index ad5f053f..47edd940 100644 --- a/plugins/Full_CI/NEEDED_CHILDREN_MODULES +++ b/plugins/Full_CI/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Perturbation Selectors_full Generators_full Davidson +Perturbation Selectors_full Generators_full Davidson MRPT_Utils diff --git a/plugins/MRPT/MRPT_Utils.main.irp.f b/plugins/MRPT/MRPT_Utils.main.irp.f index ab7a0ccb..d78fd724 100644 --- a/plugins/MRPT/MRPT_Utils.main.irp.f +++ b/plugins/MRPT/MRPT_Utils.main.irp.f @@ -31,8 +31,16 @@ subroutine routine_3 if(save_heff_eigenvectors)then call save_wavefunction_general(N_det_ref,N_states_diag_heff,psi_ref,N_det_ref,CI_dressed_pt2_new_eigenvectors) endif -! print*, 'neutral = ',psi_ref_coef(1,1),CI_dressed_pt2_new_eigenvectors(1,1) -! print*, 'ionic = ',psi_ref_coef(3,1),CI_dressed_pt2_new_eigenvectors(3,1) + if(N_states.gt.1)then + print*, 'Energy differences : E(0) - E(i)' + do i = 2, N_States + print*,'State',i + write(*,'(A12,X,I3,A3,XX,F20.16)') ' S^2 ', i,' = ', CI_dressed_pt2_new_eigenvectors_s2(i) + write(*,'(A12,X,I3,A3,XX,F20.16)') 'Variational ', i,' = ', psi_ref_average_value(1) - psi_ref_average_value(i) + write(*,'(A12,X,I3,A3,XX,F20.16)') 'Perturbative', i,' = ', psi_ref_average_value(1)+second_order_pt_new(1) - (psi_ref_average_value(i)+second_order_pt_new(i)) + write(*,'(A12,X,I3,A3,XX,F20.16)') 'Dressed ', i,' = ', CI_dressed_pt2_new_energy(1) - CI_dressed_pt2_new_energy(i) + enddo + endif end diff --git a/plugins/MRPT_Utils/ezfio_interface.irp.f b/plugins/MRPT_Utils/ezfio_interface.irp.f index 91c7ea63..6c015ef9 100644 --- a/plugins/MRPT_Utils/ezfio_interface.irp.f +++ b/plugins/MRPT_Utils/ezfio_interface.irp.f @@ -1,6 +1,6 @@ ! DO NOT MODIFY BY HAND ! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py -! from file /home/giner/qp_bis/quantum_package/src/MRPT_Utils/EZFIO.cfg +! from file /home/giner/qp_fork/quantum_package/src/MRPT_Utils/EZFIO.cfg BEGIN_PROVIDER [ logical, do_third_order_1h1p ] diff --git a/plugins/MRPT_Utils/mrpt_utils.irp.f b/plugins/MRPT_Utils/mrpt_utils.irp.f index cc62295f..5cf67eb6 100644 --- a/plugins/MRPT_Utils/mrpt_utils.irp.f +++ b/plugins/MRPT_Utils/mrpt_utils.irp.f @@ -198,7 +198,7 @@ enddo second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state) enddo - print*, '2h2p = ',contrib_2h2p(:) + print*, '2h2p = ',contrib_2h2p ! ! 2h2p old fashion ! delta_ij_tmp = 0.d0 @@ -229,7 +229,6 @@ call i_h_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij) hmatrix(i,j) = hij enddo - print*, hmatrix(i,i), h00 hmatrix(i,i) += - h00 enddo do i = 1, N_det_ref @@ -240,6 +239,13 @@ print*, '' do i_state = 1, N_states print*,'state ',i_state + do i = 1, N_det_ref + do j = 1, N_det_Ref + call i_h_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij) + hmatrix(i,j) = hij + enddo + hmatrix(i,i) += - h00 + enddo do i = 1, N_det_ref write(*,'(1000(F16.10,x))')delta_ij(i,:,i_state) do j = 1 , N_det_ref From 3b8239976ab96929f652dfc363dcfc5d62b44a64 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Mon, 20 Mar 2017 16:21:00 +0100 Subject: [PATCH 43/64] minor modifs in FOBOCI --- plugins/DDCI_selected/NEEDED_CHILDREN_MODULES | 2 +- plugins/DDCI_selected/ddci.irp.f | 2 +- plugins/FOBOCI/density_matrix.irp.f | 46 ++++++++------ plugins/FOBOCI/dress_simple.irp.f | 62 ++++++++++--------- .../foboci_lmct_mlct_threshold_old.irp.f | 23 +++---- plugins/FOBOCI/generators_restart_save.irp.f | 20 ++++-- plugins/FOBOCI/routines_foboci.irp.f | 48 +++++++------- plugins/MRPT/MRPT_Utils.main.irp.f | 8 +-- plugins/MRPT_Utils/energies_cas.irp.f | 32 ---------- plugins/MRPT_Utils/mrpt_utils.irp.f | 9 +-- ...gonalize_restart_and_save_all_states.irp.f | 2 +- ...gonalize_restart_and_save_two_states.irp.f | 27 -------- 12 files changed, 121 insertions(+), 160 deletions(-) delete mode 100644 src/Determinants/diagonalize_restart_and_save_two_states.irp.f diff --git a/plugins/DDCI_selected/NEEDED_CHILDREN_MODULES b/plugins/DDCI_selected/NEEDED_CHILDREN_MODULES index 0b7ce8a9..d212e150 100644 --- a/plugins/DDCI_selected/NEEDED_CHILDREN_MODULES +++ b/plugins/DDCI_selected/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Perturbation Selectors_full Generators_CAS Davidson +Perturbation Selectors_full Generators_CAS Davidson Psiref_CAS diff --git a/plugins/DDCI_selected/ddci.irp.f b/plugins/DDCI_selected/ddci.irp.f index 0bfb324f..a1824857 100644 --- a/plugins/DDCI_selected/ddci.irp.f +++ b/plugins/DDCI_selected/ddci.irp.f @@ -5,7 +5,7 @@ program ddci double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:),E_before(:) integer :: N_st, degree - N_st = N_states_diag + N_st = N_states allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st),E_before(N_st)) character*(64) :: perturbation diff --git a/plugins/FOBOCI/density_matrix.irp.f b/plugins/FOBOCI/density_matrix.irp.f index 5a06d5d7..14a2fefa 100644 --- a/plugins/FOBOCI/density_matrix.irp.f +++ b/plugins/FOBOCI/density_matrix.irp.f @@ -1,12 +1,12 @@ BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha_generators_restart, (mo_tot_num_align,mo_tot_num) ] &BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_generators_restart, (mo_tot_num_align,mo_tot_num) ] -&BEGIN_PROVIDER [ double precision, norm_generators_restart] +&BEGIN_PROVIDER [ double precision, norm_generators_restart, (N_states)] implicit none BEGIN_DOC ! Alpha and beta one-body density matrix for the generators restart END_DOC - integer :: j,k,l,m + integer :: j,k,l,m,istate integer :: occ(N_int*bit_kind_size,2) double precision :: ck, cl, ckl double precision :: phase @@ -14,29 +14,37 @@ integer :: exc(0:2,2,2),n_occ_alpha double precision, allocatable :: tmp_a(:,:), tmp_b(:,:) integer :: degree_respect_to_HF_k - integer :: degree_respect_to_HF_l,index_ref_generators_restart - double precision :: inv_coef_ref_generators_restart + integer :: degree_respect_to_HF_l,index_ref_generators_restart(N_states) + double precision :: inv_coef_ref_generators_restart(N_states) integer :: i print*, 'providing the one_body_dm_mo_alpha_generators_restart' - do i = 1, N_det_generators_restart - ! Find the reference determinant for intermediate normalization - call get_excitation_degree(ref_generators_restart,psi_det_generators_restart(1,1,i),degree,N_int) - if(degree == 0)then - index_ref_generators_restart = i - inv_coef_ref_generators_restart = 1.d0/psi_coef_generators_restart(i,1) - exit - endif + do istate = 1, N_states + do i = 1, N_det_generators_restart + ! Find the reference determinant for intermediate normalization + call get_excitation_degree(ref_generators_restart(1,1,istate),psi_det_generators_restart(1,1,i),degree,N_int) + if(degree == 0)then + index_ref_generators_restart(istate) = i + inv_coef_ref_generators_restart(istate) = 1.d0/psi_coef_generators_restart(i,istate) + exit + endif + enddo enddo norm_generators_restart = 0.d0 - do i = 1, N_det_generators_restart - psi_coef_generators_restart(i,1) = psi_coef_generators_restart(i,1) * inv_coef_ref_generators_restart - norm_generators_restart += psi_coef_generators_restart(i,1)**2 + do istate = 1, N_states + do i = 1, N_det_generators_restart + psi_coef_generators_restart(i,istate) = psi_coef_generators_restart(i,istate) * inv_coef_ref_generators_restart(istate) + norm_generators_restart(istate) += psi_coef_generators_restart(i,istate)**2 + enddo enddo - double precision :: inv_norm - inv_norm = 1.d0/dsqrt(norm_generators_restart) - do i = 1, N_det_generators_restart - psi_coef_generators_restart(i,1) = psi_coef_generators_restart(i,1) * inv_norm + double precision :: inv_norm(N_States) + do istate = 1, N_states + inv_norm(istate) = 1.d0/dsqrt(norm_generators_restart(istate)) + enddo + do istate = 1, N_states + do i = 1, N_det_generators_restart + psi_coef_generators_restart(i,istate) = psi_coef_generators_restart(i,istate) * inv_norm(istate) + enddo enddo diff --git a/plugins/FOBOCI/dress_simple.irp.f b/plugins/FOBOCI/dress_simple.irp.f index fabbd834..c74d08e7 100644 --- a/plugins/FOBOCI/dress_simple.irp.f +++ b/plugins/FOBOCI/dress_simple.irp.f @@ -107,7 +107,6 @@ subroutine is_a_good_candidate(threshold,is_ok,e_pt2,verbose,exit_loop,is_ok_per !enddo !soft_touch psi_selectors psi_selectors_coef !if(do_it_perturbative)then - print*, 'is_ok_perturbative',is_ok_perturbative if(is_ok.or.is_ok_perturbative)then N_det = N_det_generators do m = 1, N_states @@ -117,7 +116,6 @@ subroutine is_a_good_candidate(threshold,is_ok,e_pt2,verbose,exit_loop,is_ok_per psi_det(l,2,k) = psi_det_generators_input(l,2,k) enddo psi_coef(k,m) = psi_coef_diagonalized_tmp(k,m) - print*, 'psi_coef(k,m)',psi_coef(k,m) enddo enddo soft_touch psi_det psi_coef N_det @@ -150,7 +148,7 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener double precision, intent(inout) :: dressed_H_matrix(Ndet_generators, Ndet_generators) - integer :: i,j,degree,index_ref_generators_restart,i_count,k,i_det_no_ref + integer :: i,j,degree,index_ref_generators_restart(N_states),i_count,k,i_det_no_ref double precision :: eigvalues(Ndet_generators), eigvectors(Ndet_generators,Ndet_generators),hij double precision :: psi_coef_ref(Ndet_generators,N_states),diag_h_mat_average,diag_h_mat_no_ref_average logical :: is_a_ref_det(Ndet_generators) @@ -168,17 +166,19 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener enddo + integer :: istate + do istate = 1, N_states + do i = 1, Ndet_generators + call get_excitation_degree(ref_generators_restart(1,1,istate),psi_det_generators_input(1,1,i),degree,N_int) + if(degree == 0)then + index_ref_generators_restart(istate) = i + exit + endif + enddo + enddo do i = 1, Ndet_generators - call get_excitation_degree(ref_generators_restart,psi_det_generators_input(1,1,i),degree,N_int) - if(degree == 0)then - index_ref_generators_restart = i - endif do j = 1, Ndet_generators call i_h_j(psi_det_generators_input(1,1,j),psi_det_generators_input(1,1,i),N_int,hij) ! Fill the zeroth order H matrix - if(i==j)then - call debug_det(psi_det_generators_input(1,1,i),N_int) - print*, hij - endif dressed_H_matrix(i,j) = hij enddo enddo @@ -189,15 +189,21 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener i_det_no_ref +=1 diag_h_mat_average+=dressed_H_matrix(i,i) enddo + double precision :: average_ref_h_mat + average_ref_h_mat = 0.d0 + do istate = 1, N_states + average_ref_h_mat += dressed_H_matrix(index_ref_generators_restart(istate),index_ref_generators_restart(istate)) + enddo + average_ref_h_mat = 1.d0/dble(N_states) diag_h_mat_average = diag_h_mat_average/dble(i_det_no_ref) print*,'diag_h_mat_average = ',diag_h_mat_average - print*,'ref h_mat = ',dressed_H_matrix(index_ref_generators_restart,index_ref_generators_restart) + print*,'ref h_mat average = ',average_ref_h_mat integer :: number_of_particles, number_of_holes ! Filter the the MLCT that are higher than 27.2 eV in energy with respect to the reference determinant do i = 1, Ndet_generators if(is_a_ref_det(i))cycle if(number_of_holes(psi_det_generators_input(1,1,i)).eq.0 .and. number_of_particles(psi_det_generators_input(1,1,i)).eq.1)then - if(diag_h_mat_average - dressed_H_matrix(index_ref_generators_restart,index_ref_generators_restart) .gt.2.d0)then + if(diag_h_mat_average - average_ref_h_mat .gt.2.d0)then is_ok = .False. exit_loop = .True. return @@ -206,7 +212,7 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener ! Filter the the LMCT that are higher than 54.4 eV in energy with respect to the reference determinant if(number_of_holes(psi_det_generators_input(1,1,i)).eq.1 .and. number_of_particles(psi_det_generators_input(1,1,i)).eq.0)then - if(diag_h_mat_average - dressed_H_matrix(index_ref_generators_restart,index_ref_generators_restart) .gt.2.d0)then + if(diag_h_mat_average - average_ref_h_mat .gt.1.d0)then is_ok = .False. return endif @@ -214,7 +220,7 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener exit enddo - call lapack_diagd(eigvalues,eigvectors,dressed_H_matrix,Ndet_generators,Ndet_generators) ! Diagonalize the Dressed_H_matrix + call lapack_diagd(eigvalues,eigvectors,dressed_H_matrix,Ndet_generators,Ndet_generators) ! Diagonalize the naked matrix double precision :: s2(N_det_generators),E_ref(N_states) integer :: i_state(N_states) @@ -238,18 +244,12 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener do i = 1, N_states i_state(i) = i E_ref(i) = eigvalues(i) - print*, 'E_ref(i)',E_ref(i) enddo endif - do i = 1,N_states - print*,'i_state = ',i_state(i) - enddo do k = 1, N_states - print*,'state ',k do i = 1, Ndet_generators - psi_coef_diagonalized_tmp(i,k) = eigvectors(i,i_state(k)) / eigvectors(index_ref_generators_restart,i_state(k)) + psi_coef_diagonalized_tmp(i,k) = eigvectors(i,i_state(k)) / eigvectors(index_ref_generators_restart(k),i_state(k)) psi_coef_ref(i,k) = eigvectors(i,i_state(k)) - print*,'psi_coef_ref(i) = ',psi_coef_ref(i,k) enddo enddo if(verbose)then @@ -262,7 +262,7 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener do k = 1, N_states print*,'state ',k do i = 1, Ndet_generators - print*,'coef, = ',psi_coef_diagonalized_tmp(i,k),dressed_H_matrix(i,i)-dressed_H_matrix(index_ref_generators_restart,index_ref_generators_restart),is_a_ref_det(i) + print*,'coef, = ',psi_coef_diagonalized_tmp(i,k),dressed_H_matrix(i,i)-dressed_H_matrix(index_ref_generators_restart(k),index_ref_generators_restart(k)),is_a_ref_det(i) enddo enddo endif @@ -283,18 +283,20 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener call lapack_diagd(eigvalues,eigvectors,dressed_H_matrix,Ndet_generators,Ndet_generators) ! Diagonalize the Dressed_H_matrix integer :: i_good_state(0:N_states) i_good_state(0) = 0 - do i = 1, Ndet_generators + do k = 1, N_states +! print*,'state',k + do i = 1, Ndet_generators ! State following - do k = 1, N_states accu = 0.d0 do j =1, Ndet_generators - print*,'',eigvectors(j,i) , psi_coef_ref(j,k) accu += eigvectors(j,i) * psi_coef_ref(j,k) enddo - print*,'accu = ',accu +! print*,i,accu if(dabs(accu).ge.0.60d0)then i_good_state(0) +=1 i_good_state(i_good_state(0)) = i + print*, 'state, ovrlap',k,i,accu + exit endif enddo if(i_good_state(0)==N_states)then @@ -309,14 +311,14 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener accu = 0.d0 do k = 1, N_states do i = 1, Ndet_generators - psi_coef_diagonalized_tmp(i,k) = eigvectors(i,i_state(k)) / eigvectors(index_ref_generators_restart,i_state(k)) + psi_coef_diagonalized_tmp(i,k) = eigvectors(i,i_state(k)) / eigvectors(index_ref_generators_restart(k),i_state(k)) enddo enddo if(verbose)then do k = 1, N_states print*,'state ',k do i = 1, Ndet_generators - print*,'coef, = ',psi_coef_diagonalized_tmp(i,k),dressed_H_matrix(i,i)-dressed_H_matrix(index_ref_generators_restart,index_ref_generators_restart),is_a_ref_det(i) + print*,'coef, = ',psi_coef_diagonalized_tmp(i,k),dressed_H_matrix(i,i)-dressed_H_matrix(index_ref_generators_restart(k),index_ref_generators_restart(k)),is_a_ref_det(i) enddo enddo endif @@ -338,7 +340,7 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener do i = 1, Ndet_generators if(is_a_ref_det(i))cycle do k = 1, N_states - print*, psi_coef_diagonalized_tmp(i,k),threshold_perturbative +! print*, psi_coef_diagonalized_tmp(i,k),threshold_perturbative if(dabs(psi_coef_diagonalized_tmp(i,k)) .gt.threshold_perturbative)then is_ok_perturbative = .False. exit diff --git a/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f b/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f index 5b549fc3..746704c2 100644 --- a/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f +++ b/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f @@ -46,6 +46,7 @@ subroutine FOBOCI_lmct_mlct_old_thr(iter) lmct = .True. integer :: i_hole_osoci i_hole_osoci = list_inact(i) +! if(i_hole_osoci.ne.26)cycle print*,'--------------------------' ! First set the current generators to the one of restart call check_symetry(i_hole_osoci,thr,test_sym) @@ -55,11 +56,6 @@ subroutine FOBOCI_lmct_mlct_old_thr(iter) print*,'i_hole_osoci = ',i_hole_osoci call create_restart_and_1h(i_hole_osoci) call set_generators_to_psi_det - print*,'Passed set generators' - integer :: m - do m = 1, N_det_generators - call debug_det(psi_det_generators(1,1,m),N_int) - enddo call set_bitmask_particl_as_input(reunion_of_bitmask) call set_bitmask_hole_as_input(reunion_of_bitmask) double precision :: e_pt2 @@ -88,9 +84,9 @@ subroutine FOBOCI_lmct_mlct_old_thr(iter) call set_bitmask_hole_as_input(reunion_of_bitmask) call all_single(e_pt2) ! call make_s2_eigenfunction_first_order - threshold_davidson = 1.d-6 - soft_touch threshold_davidson davidson_criterion - call diagonalize_ci +! threshold_davidson = 1.d-6 +! soft_touch threshold_davidson davidson_criterion +! call diagonalize_ci double precision :: hkl call provide_matrix_dressing(dressing_matrix,n_det_generators,psi_det_generators) hkl = dressing_matrix(1,1) @@ -123,6 +119,7 @@ subroutine FOBOCI_lmct_mlct_old_thr(iter) do i = 1, n_virt_orb integer :: i_particl_osoci i_particl_osoci = list_virt(i) +! cycle print*,'--------------------------' ! First set the current generators to the one of restart @@ -157,11 +154,11 @@ subroutine FOBOCI_lmct_mlct_old_thr(iter) enddo enddo call all_single(e_pt2) - call make_s2_eigenfunction_first_order - threshold_davidson = 1.d-6 - soft_touch threshold_davidson davidson_criterion - - call diagonalize_ci +! call make_s2_eigenfunction_first_order +! threshold_davidson = 1.d-6 +! soft_touch threshold_davidson davidson_criterion +! +! call diagonalize_ci deallocate(dressing_matrix) else if(exit_loop)then diff --git a/plugins/FOBOCI/generators_restart_save.irp.f b/plugins/FOBOCI/generators_restart_save.irp.f index 669c899d..6ec528cf 100644 --- a/plugins/FOBOCI/generators_restart_save.irp.f +++ b/plugins/FOBOCI/generators_restart_save.irp.f @@ -21,23 +21,19 @@ END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators_restart, (N_int,2,N_det_generators_restart) ] -&BEGIN_PROVIDER [ integer(bit_kind), ref_generators_restart, (N_int,2) ] +&BEGIN_PROVIDER [ integer(bit_kind), ref_generators_restart, (N_int,2,N_states) ] &BEGIN_PROVIDER [ double precision, psi_coef_generators_restart, (N_det_generators_restart,N_states) ] implicit none BEGIN_DOC ! read wf ! END_DOC - integer :: i, k + integer :: i, k,j integer, save :: ifirst = 0 double precision, allocatable :: psi_coef_read(:,:) print*, ' Providing psi_det_generators_restart' if(ifirst == 0)then call read_dets(psi_det_generators_restart,N_int,N_det_generators_restart) - do k = 1, N_int - ref_generators_restart(k,1) = psi_det_generators_restart(k,1,1) - ref_generators_restart(k,2) = psi_det_generators_restart(k,2,1) - enddo allocate (psi_coef_read(N_det_generators_restart,N_states)) call ezfio_get_determinants_psi_coef(psi_coef_read) do k = 1, N_states @@ -45,6 +41,18 @@ END_PROVIDER psi_coef_generators_restart(i,k) = psi_coef_read(i,k) enddo enddo + do k = 1, N_states + do i = 1, N_det_generators_restart + if(dabs(psi_coef_generators_restart(i,k)).gt.0.5d0)then + do j = 1, N_int + ref_generators_restart(j,1,k) = psi_det_generators_restart(j,1,i) + ref_generators_restart(j,2,k) = psi_det_generators_restart(j,2,i) + enddo + exit + endif + enddo + call debug_det(ref_generators_restart(1,1,k),N_int) + enddo ifirst = 1 deallocate(psi_coef_read) else diff --git a/plugins/FOBOCI/routines_foboci.irp.f b/plugins/FOBOCI/routines_foboci.irp.f index cda7dd75..db683c96 100644 --- a/plugins/FOBOCI/routines_foboci.irp.f +++ b/plugins/FOBOCI/routines_foboci.irp.f @@ -2,7 +2,7 @@ subroutine set_intermediate_normalization_lmct_old(norm,i_hole) implicit none integer, intent(in) :: i_hole double precision, intent(out) :: norm(N_states) - integer :: i,j,degree,index_ref_generators_restart,k + integer :: i,j,degree,index_ref_generators_restart(N_states),k integer:: number_of_holes,n_h, number_of_particles,n_p integer, allocatable :: index_one_hole(:),index_one_hole_one_p(:),index_two_hole_one_p(:),index_two_hole(:) integer, allocatable :: index_one_p(:) @@ -24,16 +24,18 @@ subroutine set_intermediate_normalization_lmct_old(norm,i_hole) n_good_hole = 0 ! Find the one holes and one hole one particle is_a_ref_det = .False. + integer :: istate + do istate = 1, N_States + do i = 1, N_det + ! Find the reference determinant for intermediate normalization + call get_excitation_degree(ref_generators_restart(1,1,istate),psi_det(1,1,i),degree,N_int) + if(degree == 0)then + index_ref_generators_restart(istate) = i + inv_coef_ref_generators_restart(istate) = 1.d0/psi_coef(i,istate) + endif + enddo + enddo do i = 1, N_det - ! Find the reference determinant for intermediate normalization - call get_excitation_degree(ref_generators_restart,psi_det(1,1,i),degree,N_int) - if(degree == 0)then - index_ref_generators_restart = i - do k = 1, N_states - inv_coef_ref_generators_restart(k) = 1.d0/psi_coef(i,k) - enddo - endif - ! Find all the determinants present in the reference wave function do j = 1, N_det_generators_restart call get_excitation_degree(psi_det(1,1,i),psi_det_generators_restart(1,1,j),degree,N_int) @@ -67,7 +69,7 @@ subroutine set_intermediate_normalization_lmct_old(norm,i_hole) do k = 1,N_states print*,'state ',k do i = 1, n_good_hole - print*,'psi_coef(index_good_hole) = ',psi_coef(index_good_hole(i),k)/psi_coef(index_ref_generators_restart,k) + print*,'psi_coef(index_good_hole) = ',psi_coef(index_good_hole(i),k)/psi_coef(index_ref_generators_restart(k),k) enddo print*,'' enddo @@ -110,7 +112,7 @@ subroutine set_intermediate_normalization_mlct_old(norm,i_particl) implicit none integer, intent(in) :: i_particl double precision, intent(out) :: norm(N_states) - integer :: i,j,degree,index_ref_generators_restart,k + integer :: i,j,degree,index_ref_generators_restart(N_states),k integer:: number_of_holes,n_h, number_of_particles,n_p integer, allocatable :: index_one_hole(:),index_one_hole_one_p(:),index_two_hole_one_p(:),index_two_hole(:) integer, allocatable :: index_one_p(:),index_one_hole_two_p(:) @@ -139,16 +141,18 @@ subroutine set_intermediate_normalization_mlct_old(norm,i_particl) ! Find the one holes and one hole one particle i_count = 0 is_a_ref_det = .False. - do i = 1, N_det - call get_excitation_degree(ref_generators_restart,psi_det(1,1,i),degree,N_int) - if(degree == 0)then - index_ref_generators_restart = i - do k = 1, N_states - inv_coef_ref_generators_restart(k) = 1.d0/psi_coef(i,k) - enddo -! cycle - endif + integer :: istate + do istate = 1, N_states + do i = 1, N_det + call get_excitation_degree(ref_generators_restart(1,1,istate),psi_det(1,1,i),degree,N_int) + if(degree == 0)then + index_ref_generators_restart(istate) = i + inv_coef_ref_generators_restart(istate) = 1.d0/psi_coef(i,istate) + endif + enddo + enddo + do i = 1, N_det ! Find all the determinants present in the reference wave function do j = 1, N_det_generators_restart call get_excitation_degree(psi_det(1,1,i),psi_det_generators_restart(1,1,j),degree,N_int) @@ -184,7 +188,7 @@ subroutine set_intermediate_normalization_mlct_old(norm,i_particl) do k = 1, N_states print*,'state ',k do i = 1, n_good_particl - print*,'psi_coef(index_good_particl,1) = ',psi_coef(index_good_particl(i),k)/psi_coef(index_ref_generators_restart,k) + print*,'psi_coef(index_good_particl,1) = ',psi_coef(index_good_particl(i),k)/psi_coef(index_ref_generators_restart(k),k) enddo print*,'' enddo diff --git a/plugins/MRPT/MRPT_Utils.main.irp.f b/plugins/MRPT/MRPT_Utils.main.irp.f index d78fd724..3b559232 100644 --- a/plugins/MRPT/MRPT_Utils.main.irp.f +++ b/plugins/MRPT/MRPT_Utils.main.irp.f @@ -32,13 +32,13 @@ subroutine routine_3 call save_wavefunction_general(N_det_ref,N_states_diag_heff,psi_ref,N_det_ref,CI_dressed_pt2_new_eigenvectors) endif if(N_states.gt.1)then - print*, 'Energy differences : E(0) - E(i)' + print*, 'Energy differences : E(i) - E(0)' do i = 2, N_States print*,'State',i write(*,'(A12,X,I3,A3,XX,F20.16)') ' S^2 ', i,' = ', CI_dressed_pt2_new_eigenvectors_s2(i) - write(*,'(A12,X,I3,A3,XX,F20.16)') 'Variational ', i,' = ', psi_ref_average_value(1) - psi_ref_average_value(i) - write(*,'(A12,X,I3,A3,XX,F20.16)') 'Perturbative', i,' = ', psi_ref_average_value(1)+second_order_pt_new(1) - (psi_ref_average_value(i)+second_order_pt_new(i)) - write(*,'(A12,X,I3,A3,XX,F20.16)') 'Dressed ', i,' = ', CI_dressed_pt2_new_energy(1) - CI_dressed_pt2_new_energy(i) + write(*,'(A12,X,I3,A3,XX,F20.16)') 'Variational ', i,' = ', -(psi_ref_average_value(1) - psi_ref_average_value(i)) + write(*,'(A12,X,I3,A3,XX,F20.16)') 'Perturbative', i,' = ', -(psi_ref_average_value(1)+second_order_pt_new(1) - (psi_ref_average_value(i)+second_order_pt_new(i))) + write(*,'(A12,X,I3,A3,XX,F20.16)') 'Dressed ', i,' = ', -( CI_dressed_pt2_new_energy(1) - CI_dressed_pt2_new_energy(i) ) enddo endif diff --git a/plugins/MRPT_Utils/energies_cas.irp.f b/plugins/MRPT_Utils/energies_cas.irp.f index f7e48e4f..02077ebc 100644 --- a/plugins/MRPT_Utils/energies_cas.irp.f +++ b/plugins/MRPT_Utils/energies_cas.irp.f @@ -688,10 +688,6 @@ END_PROVIDER call get_mono_excitation(psi_in_out(1,1,i),psi_ref(1,1,i),exc,phase,N_int) do j = 1, n_states psi_in_out_coef(i,j) = psi_ref_coef(i,j)* hij * phase -! if(orb_i == 5 .and. orb_v == 20)then - if(orb_i == 2 .and. orb_v == 6 )then - print*, i, ispin - endif norm(j,ispin) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j) enddo enddo @@ -702,12 +698,7 @@ END_PROVIDER one_anhil_one_creat_inact_virt_norm(iorb,vorb,j,ispin) = 0.d0 else norm_no_inv(j,ispin) = norm(j,ispin) -! one_anhil_one_creat_inact_virt_norm(iorb,vorb,j,ispin) = 1.d0 / norm(j,ispin) norm(j,ispin) = 1.d0/dsqrt(norm(j,ispin)) -! if(orb_i == 5 .and. orb_v == 20)then - if(orb_i == 2 .and. orb_v == 6 )then - print*,ispin ,norm(j,ispin) - endif endif enddo integer :: iorb_annil,hole_particle,spin_exc,orb @@ -721,12 +712,8 @@ END_PROVIDER do i = 1, N_det_ref do j = 1, N_int - ! psi_in_out(j,1,i) = iand(psi_in_out(j,1,i),cas_bitmask(j,1,1)) - ! psi_in_out(j,2,i) = iand(psi_in_out(j,2,i),cas_bitmask(j,1,1)) psi_in_out(j,1,i) = psi_active(j,1,i) psi_in_out(j,2,i) = psi_active(j,2,i) - ! psi_in_out(j,1,i) = psi_ref(j,1,i) - ! psi_in_out(j,2,i) = psi_ref(j,2,i) enddo enddo do state_target = 1, N_states @@ -740,30 +727,11 @@ END_PROVIDER do state_target = 1, N_states if((norm_no_inv(state_target,1) + norm_no_inv(state_target,2)) .ne. 0.d0)then one_anhil_one_creat_inact_virt(iorb,vorb,state_target) = energy_cas_dyall_no_exchange(state_target) - & -! 0.5d0 * (energies_alpha_beta(state_target,1) + energies_alpha_beta(state_target,2)) ( energies_alpha_beta(state_target,1) + energies_alpha_beta(state_target,2) ) & /( norm_bis(state_target,1) + norm_bis(state_target,2) ) else one_anhil_one_creat_inact_virt(iorb,vorb,state_target) = 0.d0 endif - if(dabs(dabs(one_anhil_one_creat_inact_virt(iorb,vorb,state_target)) - 1.30584271462d0) < 1.d-11)then -! if(dabs(dabs(one_anhil_one_creat_inact_virt(iorb,vorb,state_target)) - 1.29269686324d0) < 1.d-11)then - print*, '' - print*, orb_i,orb_v - print*, energy_cas_dyall_no_exchange(1) - energies_alpha_beta(state_target,1) !/ norm_bis(state_target,1) - print*, energy_cas_dyall_no_exchange(1) - energies_alpha_beta(state_target,2) !/ norm_bis(state_target,2) - print*, fock_core_inactive_total_spin_trace(orb_i,1) - print*, fock_virt_total_spin_trace(orb_v,1) - print*, one_anhil_one_creat_inact_virt(iorb,vorb,state_target) - print*, '' - endif - if(dabs(one_anhil_one_creat_inact_virt(iorb,vorb,state_target)) .gt. 1.d-10)then - write(*,'(F11.8)'), one_anhil_one_creat_inact_virt(iorb,vorb,state_target) -! if(dabs(one_anhil_one_creat_inact_virt(iorb,vorb,state_target)) .lt. 1.d-2)then -! one_anhil_one_creat_inact_virt(iorb,vorb,state_target) = 0.d0 -! print*, orb_i,orb_v -! endif - endif enddo enddo enddo diff --git a/plugins/MRPT_Utils/mrpt_utils.irp.f b/plugins/MRPT_Utils/mrpt_utils.irp.f index 5cf67eb6..52bd258b 100644 --- a/plugins/MRPT_Utils/mrpt_utils.irp.f +++ b/plugins/MRPT_Utils/mrpt_utils.irp.f @@ -305,8 +305,8 @@ END_PROVIDER END_PROVIDER BEGIN_PROVIDER [ double precision, CI_electronic_dressed_pt2_new_energy, (N_states_diag_heff) ] - &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors, (N_det_ref,N_states_diag_heff) ] - &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors_s2, (N_states_diag_heff) ] + &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors, (N_det_ref,N_states) ] + &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors_s2, (N_states) ] BEGIN_DOC ! Eigenvectors/values of the CI matrix END_DOC @@ -394,6 +394,7 @@ END_PROVIDER psi_tmp(i) = eigenvectors(i,iorder(1)) enddo CI_electronic_dressed_pt2_new_energy(i_state) = eigenvalues(iorder(1)) + print*, 'CI_electronic_dressed_pt2_new_energy',CI_electronic_dressed_pt2_new_energy(i_state) call u_0_S2_u_0(CI_dressed_pt2_new_eigenvectors_s2(i_state),psi_tmp,N_det_ref,psi_det,N_int,1,N_det_ref) print*,'S^2 = ', CI_dressed_pt2_new_eigenvectors_s2(i_state) enddo @@ -502,7 +503,7 @@ END_PROVIDER END_PROVIDER -BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_energy, (N_states_diag_heff) ] +BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_energy, (N_states) ] implicit none BEGIN_DOC ! N_states lowest eigenvalues of the CI matrix @@ -511,7 +512,7 @@ BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_energy, (N_states_diag_hef integer :: j character*(8) :: st call write_time(output_determinants) - do j=1,N_states_diag_heff + do j=1,N_states CI_dressed_pt2_new_energy(j) = CI_electronic_dressed_pt2_new_energy(j) + nuclear_repulsion write(st,'(I4)') j call write_double(output_determinants,CI_dressed_pt2_new_energy(j),'Energy of state '//trim(st)) diff --git a/src/Davidson/diagonalize_restart_and_save_all_states.irp.f b/src/Davidson/diagonalize_restart_and_save_all_states.irp.f index 3bdc37c5..393ff63a 100644 --- a/src/Davidson/diagonalize_restart_and_save_all_states.irp.f +++ b/src/Davidson/diagonalize_restart_and_save_all_states.irp.f @@ -9,7 +9,7 @@ subroutine routine implicit none call diagonalize_CI print*,'N_det = ',N_det - call save_wavefunction_general(N_det,N_states_diag,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) + call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) diff --git a/src/Determinants/diagonalize_restart_and_save_two_states.irp.f b/src/Determinants/diagonalize_restart_and_save_two_states.irp.f deleted file mode 100644 index 97fed531..00000000 --- a/src/Determinants/diagonalize_restart_and_save_two_states.irp.f +++ /dev/null @@ -1,27 +0,0 @@ -program diag_and_save - implicit none - read_wf = .True. - touch read_wf - call routine -end - -subroutine routine - implicit none - integer :: igood_state_1,igood_state_2 - double precision, allocatable :: psi_coef_tmp(:,:) - integer :: i - print*,'N_det = ',N_det -!call diagonalize_CI - write(*,*)'Which couple of states would you like to save ?' - read(5,*)igood_state_1,igood_state_2 - allocate(psi_coef_tmp(n_det,2)) - do i = 1, N_det - psi_coef_tmp(i,1) = psi_coef(i,igood_state_1) - psi_coef_tmp(i,2) = psi_coef(i,igood_state_2) - enddo - call save_wavefunction_general(N_det,2,psi_det,n_det,psi_coef_tmp) - deallocate(psi_coef_tmp) - - - -end From 5ec072ea2d06d182360b3389b3a3d2695c9c9dcd Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Mon, 20 Mar 2017 16:21:41 +0100 Subject: [PATCH 44/64] med --- ...alize_restart_and_save_all_nstates_diag.irp.f | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) create mode 100644 src/Davidson/diagonalize_restart_and_save_all_nstates_diag.irp.f diff --git a/src/Davidson/diagonalize_restart_and_save_all_nstates_diag.irp.f b/src/Davidson/diagonalize_restart_and_save_all_nstates_diag.irp.f new file mode 100644 index 00000000..3bdc37c5 --- /dev/null +++ b/src/Davidson/diagonalize_restart_and_save_all_nstates_diag.irp.f @@ -0,0 +1,16 @@ +program diag_and_save + implicit none + read_wf = .True. + touch read_wf + call routine +end + +subroutine routine + implicit none + call diagonalize_CI + print*,'N_det = ',N_det + call save_wavefunction_general(N_det,N_states_diag,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) + + + +end From 11172c8439deb61818793a629f07fdd9bf600308 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Mon, 20 Mar 2017 17:27:23 +0100 Subject: [PATCH 45/64] Minor changes --- plugins/Full_CI/NEEDED_CHILDREN_MODULES | 2 +- plugins/MRCC_Utils/mrcc_utils.irp.f | 2 +- plugins/MRPT/MRPT_Utils.main.irp.f | 2 +- plugins/MRPT_Utils/EZFIO.cfg | 7 ++++ plugins/MRPT_Utils/ezfio_interface.irp.f | 49 +----------------------- plugins/MRPT_Utils/psi_active_prov.irp.f | 4 +- 6 files changed, 14 insertions(+), 52 deletions(-) diff --git a/plugins/Full_CI/NEEDED_CHILDREN_MODULES b/plugins/Full_CI/NEEDED_CHILDREN_MODULES index 47edd940..2f1e40a1 100644 --- a/plugins/Full_CI/NEEDED_CHILDREN_MODULES +++ b/plugins/Full_CI/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Perturbation Selectors_full Generators_full Davidson MRPT_Utils +Perturbation Selectors_full Generators_full Davidson diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index f9f65617..ab596d05 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -911,7 +911,7 @@ double precision function get_dij_index(II, i, s, Nint) get_dij_index = get_dij_index else if(lambda_type == 3) then call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi) - call get_delta_e_dyall_fast(psi_ref(1,1,II),psi_non_ref(1,1,i),delta_e_final) + call get_delta_e_dyall(psi_ref(1,1,II),psi_non_ref(1,1,i),delta_e_final) get_dij_index = HIi * rho_mrpt(i, s) / delta_e_final(s) end if end function diff --git a/plugins/MRPT/MRPT_Utils.main.irp.f b/plugins/MRPT/MRPT_Utils.main.irp.f index 3b559232..24361312 100644 --- a/plugins/MRPT/MRPT_Utils.main.irp.f +++ b/plugins/MRPT/MRPT_Utils.main.irp.f @@ -29,7 +29,7 @@ subroutine routine_3 enddo enddo if(save_heff_eigenvectors)then - call save_wavefunction_general(N_det_ref,N_states_diag_heff,psi_ref,N_det_ref,CI_dressed_pt2_new_eigenvectors) + call save_wavefunction_general(N_det_ref,N_states,psi_ref,N_det_ref,CI_dressed_pt2_new_eigenvectors) endif if(N_states.gt.1)then print*, 'Energy differences : E(i) - E(0)' diff --git a/plugins/MRPT_Utils/EZFIO.cfg b/plugins/MRPT_Utils/EZFIO.cfg index 2fcc26ad..cb16fcea 100644 --- a/plugins/MRPT_Utils/EZFIO.cfg +++ b/plugins/MRPT_Utils/EZFIO.cfg @@ -5,3 +5,10 @@ interface: ezfio,provider,ocaml default: True +[save_heff_eigenvectors] +type: logical +doc: If true, save the eigenvectors of the dressed matrix at the end of the MRPT calculation +interface: ezfio,provider,ocaml +default: False + + diff --git a/plugins/MRPT_Utils/ezfio_interface.irp.f b/plugins/MRPT_Utils/ezfio_interface.irp.f index 3112b9b6..e8cabd2d 100644 --- a/plugins/MRPT_Utils/ezfio_interface.irp.f +++ b/plugins/MRPT_Utils/ezfio_interface.irp.f @@ -1,10 +1,6 @@ ! DO NOT MODIFY BY HAND ! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py -<<<<<<< HEAD -! from file /home/giner/qp_fork/quantum_package/src/MRPT_Utils/EZFIO.cfg -======= -! from file /home/scemama/quantum_package/src/MRPT_Utils/EZFIO.cfg ->>>>>>> 4a552cc8fe36ae7c8c86eb714c2f032b44330ea0 +! from file /home/giner/qp_bis/quantum_package/src/MRPT_Utils/EZFIO.cfg BEGIN_PROVIDER [ logical, do_third_order_1h1p ] @@ -25,12 +21,11 @@ BEGIN_PROVIDER [ logical, do_third_order_1h1p ] endif END_PROVIDER -<<<<<<< HEAD BEGIN_PROVIDER [ logical, save_heff_eigenvectors ] implicit none BEGIN_DOC -! If true, you save the eigenvectors of the effective hamiltonian +! If true, save the eigenvectors of the dressed matrix at the end of the MRPT calculation END_DOC logical :: has @@ -45,43 +40,3 @@ BEGIN_PROVIDER [ logical, save_heff_eigenvectors ] endif END_PROVIDER - -BEGIN_PROVIDER [ integer, n_states_diag_heff ] - implicit none - BEGIN_DOC -! Number of eigenvectors obtained with the effective hamiltonian - END_DOC - - logical :: has - PROVIDE ezfio_filename - - call ezfio_has_mrpt_utils_n_states_diag_heff(has) - if (has) then - call ezfio_get_mrpt_utils_n_states_diag_heff(n_states_diag_heff) - else - print *, 'mrpt_utils/n_states_diag_heff not found in EZFIO file' - stop 1 - endif - -END_PROVIDER - -BEGIN_PROVIDER [ logical, pure_state_specific_mrpt2 ] - implicit none - BEGIN_DOC -! If true, diagonalize the dressed matrix for each state and do a state following of the initial states - END_DOC - - logical :: has - PROVIDE ezfio_filename - - call ezfio_has_mrpt_utils_pure_state_specific_mrpt2(has) - if (has) then - call ezfio_get_mrpt_utils_pure_state_specific_mrpt2(pure_state_specific_mrpt2) - else - print *, 'mrpt_utils/pure_state_specific_mrpt2 not found in EZFIO file' - stop 1 - endif - -END_PROVIDER -======= ->>>>>>> 4a552cc8fe36ae7c8c86eb714c2f032b44330ea0 diff --git a/plugins/MRPT_Utils/psi_active_prov.irp.f b/plugins/MRPT_Utils/psi_active_prov.irp.f index 794742b4..d9c5fda3 100644 --- a/plugins/MRPT_Utils/psi_active_prov.irp.f +++ b/plugins/MRPT_Utils/psi_active_prov.irp.f @@ -152,7 +152,7 @@ subroutine give_particles_in_virt_space(det_1,n_particles_spin,n_particles,parti end -subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) +subroutine get_delta_e_dyall(det_1,det_2,delta_e_final) BEGIN_DOC ! routine that returns the delta_e with the Moller Plesset and Dyall operators ! @@ -170,7 +170,6 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) use bitmasks double precision, intent(out) :: delta_e_final(N_states) integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2) - double precision, intent(in) :: coef_array(N_states),hij integer :: i,j,k,l integer :: i_state @@ -433,3 +432,4 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) end + From 89ae9650aa417f384d852180cbf9d8c3d7227564 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 24 Mar 2017 22:31:06 +0100 Subject: [PATCH 46/64] minor changes --- plugins/MRPT/MRPT_Utils.main.irp.f | 2 +- plugins/MRPT_Utils/EZFIO.cfg | 7 ++ plugins/MRPT_Utils/ezfio_interface.irp.f | 47 +-------- plugins/MRPT_Utils/mrpt_utils.irp.f | 12 +-- src/AO_Basis/ao_overlap.irp.f | 45 +++++++++ src/Determinants/print_wf.irp.f | 6 +- src/MO_Basis/cholesky_mo.irp.f | 84 ++++++++++++++++ src/MO_Basis/mos.irp.f | 122 +++++++++++++++++++++++ src/Utils/LinearAlgebra.irp.f | 4 + 9 files changed, 273 insertions(+), 56 deletions(-) diff --git a/plugins/MRPT/MRPT_Utils.main.irp.f b/plugins/MRPT/MRPT_Utils.main.irp.f index 3b559232..59740877 100644 --- a/plugins/MRPT/MRPT_Utils.main.irp.f +++ b/plugins/MRPT/MRPT_Utils.main.irp.f @@ -29,7 +29,7 @@ subroutine routine_3 enddo enddo if(save_heff_eigenvectors)then - call save_wavefunction_general(N_det_ref,N_states_diag_heff,psi_ref,N_det_ref,CI_dressed_pt2_new_eigenvectors) + call save_wavefunction_general(N_det_ref,N_states_diag,psi_ref,N_det_ref,CI_dressed_pt2_new_eigenvectors) endif if(N_states.gt.1)then print*, 'Energy differences : E(i) - E(0)' diff --git a/plugins/MRPT_Utils/EZFIO.cfg b/plugins/MRPT_Utils/EZFIO.cfg index 2fcc26ad..3342e8bb 100644 --- a/plugins/MRPT_Utils/EZFIO.cfg +++ b/plugins/MRPT_Utils/EZFIO.cfg @@ -5,3 +5,10 @@ interface: ezfio,provider,ocaml default: True +[save_heff_eigenvectors] +type: logical +doc: If true, save the eigenvectors of the dressed matrix +interface: ezfio,provider,ocaml +default: False + + diff --git a/plugins/MRPT_Utils/ezfio_interface.irp.f b/plugins/MRPT_Utils/ezfio_interface.irp.f index 3112b9b6..88abeccc 100644 --- a/plugins/MRPT_Utils/ezfio_interface.irp.f +++ b/plugins/MRPT_Utils/ezfio_interface.irp.f @@ -1,10 +1,6 @@ ! DO NOT MODIFY BY HAND ! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py -<<<<<<< HEAD ! from file /home/giner/qp_fork/quantum_package/src/MRPT_Utils/EZFIO.cfg -======= -! from file /home/scemama/quantum_package/src/MRPT_Utils/EZFIO.cfg ->>>>>>> 4a552cc8fe36ae7c8c86eb714c2f032b44330ea0 BEGIN_PROVIDER [ logical, do_third_order_1h1p ] @@ -25,12 +21,11 @@ BEGIN_PROVIDER [ logical, do_third_order_1h1p ] endif END_PROVIDER -<<<<<<< HEAD BEGIN_PROVIDER [ logical, save_heff_eigenvectors ] implicit none BEGIN_DOC -! If true, you save the eigenvectors of the effective hamiltonian +! If true, save the eigenvectors of the dressed matrix END_DOC logical :: has @@ -45,43 +40,3 @@ BEGIN_PROVIDER [ logical, save_heff_eigenvectors ] endif END_PROVIDER - -BEGIN_PROVIDER [ integer, n_states_diag_heff ] - implicit none - BEGIN_DOC -! Number of eigenvectors obtained with the effective hamiltonian - END_DOC - - logical :: has - PROVIDE ezfio_filename - - call ezfio_has_mrpt_utils_n_states_diag_heff(has) - if (has) then - call ezfio_get_mrpt_utils_n_states_diag_heff(n_states_diag_heff) - else - print *, 'mrpt_utils/n_states_diag_heff not found in EZFIO file' - stop 1 - endif - -END_PROVIDER - -BEGIN_PROVIDER [ logical, pure_state_specific_mrpt2 ] - implicit none - BEGIN_DOC -! If true, diagonalize the dressed matrix for each state and do a state following of the initial states - END_DOC - - logical :: has - PROVIDE ezfio_filename - - call ezfio_has_mrpt_utils_pure_state_specific_mrpt2(has) - if (has) then - call ezfio_get_mrpt_utils_pure_state_specific_mrpt2(pure_state_specific_mrpt2) - else - print *, 'mrpt_utils/pure_state_specific_mrpt2 not found in EZFIO file' - stop 1 - endif - -END_PROVIDER -======= ->>>>>>> 4a552cc8fe36ae7c8c86eb714c2f032b44330ea0 diff --git a/plugins/MRPT_Utils/mrpt_utils.irp.f b/plugins/MRPT_Utils/mrpt_utils.irp.f index d7b1f0f6..2a424c55 100644 --- a/plugins/MRPT_Utils/mrpt_utils.irp.f +++ b/plugins/MRPT_Utils/mrpt_utils.irp.f @@ -181,7 +181,7 @@ accu = 0.d0 do i_state = 1, N_states do i = 1, N_det -! write(*,'(1000(F16.10,x))')delta_ij(i,:,:) + write(*,'(1000(F16.10,x))')delta_ij(i,:,:) do j = i_state, N_det accu(i_state) += delta_ij(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) enddo @@ -245,11 +245,11 @@ END_PROVIDER integer, allocatable :: iorder(:) ! Guess values for the "N_states_diag" states of the CI_dressed_pt2_new_eigenvectors - do j=1,min(N_states_diag,N_det) - do i=1,N_det - CI_dressed_pt2_new_eigenvectors(i,j) = psi_coef(i,j) - enddo - enddo +! do j=1,min(N_states_diag,N_det) +! do i=1,N_det +! CI_dressed_pt2_new_eigenvectors(i,j) = psi_coef(i,j) +! enddo +! enddo do j=N_det+1,N_states_diag do i=1,N_det diff --git a/src/AO_Basis/ao_overlap.irp.f b/src/AO_Basis/ao_overlap.irp.f index edf48b25..08e57f73 100644 --- a/src/AO_Basis/ao_overlap.irp.f +++ b/src/AO_Basis/ao_overlap.irp.f @@ -129,3 +129,48 @@ BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num_align,ao_num) ] !$OMP END PARALLEL DO END_PROVIDER +BEGIN_PROVIDER [ double precision, ao_overlap_inv, (ao_num_align, ao_num) ] + implicit none + BEGIN_DOC + ! Inverse of the overlap matrix + END_DOC + call invert_matrix(ao_overlap, size(ao_overlap,1), ao_num, ao_overlap_inv, size(ao_overlap_inv,1)) +END_PROVIDER + +BEGIN_PROVIDER [double precision, ao_overlap_inv_1_2, (ao_num_align,ao_num)] + implicit none + integer :: i,j,k,l + double precision :: eigvalues(ao_num),eigvectors(ao_num_align, ao_num) + call lapack_diag(eigvalues,eigvectors,ao_overlap,ao_num_align,ao_num) + ao_overlap_inv_1_2 = 0.d0 + double precision :: a_n + do i = 1, ao_num + a_n = 1.d0/dsqrt(eigvalues(i)) + if(a_n.le.1.d-10)cycle + do j = 1, ao_num + do k = 1, ao_num + ao_overlap_inv_1_2(k,j) += eigvectors(k,i) * eigvectors(j,i) * a_n + enddo + enddo + enddo + +END_PROVIDER + + +BEGIN_PROVIDER [double precision, ao_overlap_1_2, (ao_num_align,ao_num)] + implicit none + integer :: i,j,k,l + double precision :: eigvalues(ao_num),eigvectors(ao_num_align, ao_num) + call lapack_diag(eigvalues,eigvectors,ao_overlap,ao_num_align,ao_num) + ao_overlap_1_2 = 0.d0 + double precision :: a_n + do i = 1, ao_num + a_n = dsqrt(eigvalues(i)) + do j = 1, ao_num + do k = 1, ao_num + ao_overlap_1_2(k,j) += eigvectors(k,i) * eigvectors(j,i) * a_n + enddo + enddo + enddo + +END_PROVIDER diff --git a/src/Determinants/print_wf.irp.f b/src/Determinants/print_wf.irp.f index af109e2d..042dc648 100644 --- a/src/Determinants/print_wf.irp.f +++ b/src/Determinants/print_wf.irp.f @@ -40,19 +40,19 @@ subroutine routine else norm_mono_b += dabs(psi_coef(i,1)/psi_coef(1,1)) endif - print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,list_act(1),list_act(1),p1,mo_integrals_map) +! print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,list_act(1),list_act(1),p1,mo_integrals_map) double precision :: hmono,hdouble call i_H_j_verbose(psi_det(1,1,1),psi_det(1,1,i),N_int,hij,hmono,hdouble) print*,'hmono = ',hmono print*,'hdouble = ',hdouble print*,'hmono+hdouble = ',hmono+hdouble print*,'hij = ',hij - else + else if (degree == 2)then print*,'s1',s1 print*,'h1,p1 = ',h1,p1 print*,'s2',s2 print*,'h2,p2 = ',h2,p2 - print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map) +! print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map) endif print*,' = ',hij diff --git a/src/MO_Basis/cholesky_mo.irp.f b/src/MO_Basis/cholesky_mo.irp.f index 97b6abd2..631ffd42 100644 --- a/src/MO_Basis/cholesky_mo.irp.f +++ b/src/MO_Basis/cholesky_mo.irp.f @@ -78,3 +78,87 @@ BEGIN_PROVIDER [ double precision, mo_density_matrix_virtual, (mo_tot_num_align, enddo END_PROVIDER +subroutine svd_mo(n,m,P,LDP,C,LDC) + implicit none + BEGIN_DOC +! Singular value decomposition of the AO Density matrix +! +! n : Number of AOs +! +! m : Number of MOs +! +! P(LDP,n) : Density matrix in AO basis +! +! C(LDC,m) : MOs +! + END_DOC + integer, intent(in) :: n,m, LDC, LDP + double precision, intent(in) :: P(LDP,n) + double precision, intent(out) :: C(LDC,m) + + integer :: info + integer :: i,k + integer :: ipiv(n) + double precision:: tol + double precision, allocatable :: W(:,:), work(:), D(:) + + allocate(W(LDC,n),work(2*n),D(n)) + print*, '' + do i = 1, n + print*, P(i,i) + enddo + call svd(P,LDP,C,LDC,D,W,size(W,1),m,n) + double precision :: accu + accu = 0.d0 + print*, 'm',m + do i = 1, m + print*, D(i) + accu += D(i) + enddo + print*,'Sum of D',accu + + deallocate(W,work) +end + +subroutine svd_mo_new(n,m,m_physical,P,LDP,C,LDC) + implicit none + BEGIN_DOC +! Singular value decomposition of the AO Density matrix +! +! n : Number of AOs + +! m : Number of MOs +! +! P(LDP,n) : Density matrix in AO basis +! +! C(LDC,m) : MOs +! +! tol_in : tolerance +! +! rank : Nomber of local MOs (output) +! + END_DOC + integer, intent(in) :: n,m,m_physical, LDC, LDP + double precision, intent(in) :: P(LDP,n) + double precision, intent(out) :: C(LDC,m) + + integer :: info + integer :: i,k + integer :: ipiv(n) + double precision:: tol + double precision, allocatable :: W(:,:), work(:), D(:) + + allocate(W(LDC,n),work(2*n),D(n)) + call svd(P,LDP,C,LDC,D,W,size(W,1),m_physical,n) + double precision :: accu + accu = 0.d0 + print*, 'm',m_physical + do i = 1, m_physical + print*, D(i) + accu += D(i) + enddo + print*,'Sum of D',accu + + deallocate(W,work) +end + diff --git a/src/MO_Basis/mos.irp.f b/src/MO_Basis/mos.irp.f index 69abf7b3..1947d856 100644 --- a/src/MO_Basis/mos.irp.f +++ b/src/MO_Basis/mos.irp.f @@ -181,24 +181,146 @@ subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao) allocate ( T(mo_tot_num_align,ao_num) ) !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T +! SC call dgemm('N','N', ao_num, mo_tot_num, ao_num, & 1.d0, ao_overlap,size(ao_overlap,1), & mo_coef, size(mo_coef,1), & 0.d0, SC, ao_num_align) +! A.CS call dgemm('N','T', mo_tot_num, ao_num, mo_tot_num, & 1.d0, A_mo,LDA_mo, & SC, size(SC,1), & 0.d0, T, mo_tot_num_align) +! SC.A.CS call dgemm('N','N', ao_num, ao_num, mo_tot_num, & 1.d0, SC,size(SC,1), & T, mo_tot_num_align, & 0.d0, A_ao, LDA_ao) +! C(S.A.S)C +! SC.A.CS deallocate(T,SC) end + +subroutine mo_to_ao_s_inv_1_2(A_mo,LDA_mo,A_ao,LDA_ao) + implicit none + BEGIN_DOC + ! Transform A from the MO basis to the AO basis using the S^{-1} matrix + ! S^{-1} C A C^{+} S^{-1} + END_DOC + integer, intent(in) :: LDA_ao,LDA_mo + double precision, intent(in) :: A_mo(LDA_mo) + double precision, intent(out) :: A_ao(LDA_ao) + double precision, allocatable :: T(:,:), SC_inv_1_2(:,:) + + allocate ( SC_inv_1_2(ao_num_align,mo_tot_num) ) + allocate ( T(mo_tot_num_align,ao_num) ) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T + +! SC_inv_1_2 = S^{-1}C + call dgemm('N','N', ao_num, mo_tot_num, ao_num, & + 1.d0, ao_overlap_inv_1_2,size(ao_overlap_inv_1_2,1), & + mo_coef, size(mo_coef,1), & + 0.d0, SC_inv_1_2, ao_num_align) + +! T = A.(SC_inv_1_2)^{+} + call dgemm('N','T', mo_tot_num, ao_num, mo_tot_num, & + 1.d0, A_mo,LDA_mo, & + SC_inv_1_2, size(SC_inv_1_2,1), & + 0.d0, T, mo_tot_num_align) + +! SC_inv_1_2.A.CS + call dgemm('N','N', ao_num, ao_num, mo_tot_num, & + 1.d0, SC_inv_1_2,size(SC_inv_1_2,1), & + T, mo_tot_num_align, & + 0.d0, A_ao, LDA_ao) + +! C(S.A.S)C +! SC_inv_1_2.A.CS + deallocate(T,SC_inv_1_2) +end + +subroutine mo_to_ao_s_1_2(A_mo,LDA_mo,A_ao,LDA_ao) + implicit none + BEGIN_DOC + ! Transform A from the MO basis to the AO basis using the S^{-1} matrix + ! S^{-1} C A C^{+} S^{-1} + END_DOC + integer, intent(in) :: LDA_ao,LDA_mo + double precision, intent(in) :: A_mo(LDA_mo) + double precision, intent(out) :: A_ao(LDA_ao) + double precision, allocatable :: T(:,:), SC_1_2(:,:) + + allocate ( SC_1_2(ao_num_align,mo_tot_num) ) + allocate ( T(mo_tot_num_align,ao_num) ) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T + +! SC_1_2 = S^{-1}C + call dgemm('N','N', ao_num, mo_tot_num, ao_num, & + 1.d0, ao_overlap_1_2,size(ao_overlap_1_2,1), & + mo_coef, size(mo_coef,1), & + 0.d0, SC_1_2, ao_num_align) + +! T = A.(SC_1_2)^{+} + call dgemm('N','T', mo_tot_num, ao_num, mo_tot_num, & + 1.d0, A_mo,LDA_mo, & + SC_1_2, size(SC_1_2,1), & + 0.d0, T, mo_tot_num_align) + +! SC_1_2.A.CS + call dgemm('N','N', ao_num, ao_num, mo_tot_num, & + 1.d0, SC_1_2,size(SC_1_2,1), & + T, mo_tot_num_align, & + 0.d0, A_ao, LDA_ao) + +! C(S.A.S)C +! SC_1_2.A.CS + deallocate(T,SC_1_2) +end + + +subroutine mo_to_ao_s_inv(A_mo,LDA_mo,A_ao,LDA_ao) + implicit none + BEGIN_DOC + ! Transform A from the MO basis to the AO basis using the S^{-1} matrix + ! S^{-1} C A C^{+} S^{-1} + END_DOC + integer, intent(in) :: LDA_ao,LDA_mo + double precision, intent(in) :: A_mo(LDA_mo) + double precision, intent(out) :: A_ao(LDA_ao) + double precision, allocatable :: T(:,:), SC_inv(:,:) + + allocate ( SC_inv(ao_num_align,mo_tot_num) ) + allocate ( T(mo_tot_num_align,ao_num) ) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T + +! SC_inv = S^{-1}C + call dgemm('N','N', ao_num, mo_tot_num, ao_num, & + 1.d0, ao_overlap_inv,size(ao_overlap_inv,1), & + mo_coef, size(mo_coef,1), & + 0.d0, SC_inv, ao_num_align) + +! T = A.(SC_inv)^{+} + call dgemm('N','T', mo_tot_num, ao_num, mo_tot_num, & + 1.d0, A_mo,LDA_mo, & + SC_inv, size(SC_inv,1), & + 0.d0, T, mo_tot_num_align) + +! SC_inv.A.CS + call dgemm('N','N', ao_num, ao_num, mo_tot_num, & + 1.d0, SC_inv,size(SC_inv,1), & + T, mo_tot_num_align, & + 0.d0, A_ao, LDA_ao) + +! C(S.A.S)C +! SC_inv.A.CS + deallocate(T,SC_inv) +end + + subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao) implicit none BEGIN_DOC diff --git a/src/Utils/LinearAlgebra.irp.f b/src/Utils/LinearAlgebra.irp.f index 44a15ddf..543be36f 100644 --- a/src/Utils/LinearAlgebra.irp.f +++ b/src/Utils/LinearAlgebra.irp.f @@ -19,6 +19,10 @@ subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n) double precision,allocatable :: A_tmp(:,:) allocate (A_tmp(LDA,n)) + print*, '' + do i = 1, n + print*, A(i,i) + enddo A_tmp = A ! Find optimal size for temp arrays From 7fb1132b8652c9d50e112ad002d3a31f1989be2f Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 24 Mar 2017 22:49:59 +0100 Subject: [PATCH 47/64] strange things in MRPT --- plugins/MRPT_Utils/ezfio_interface.irp.f | 42 ++++++++++++++++++++++++ plugins/MRPT_Utils/mrpt_utils.irp.f | 22 ++++++++++--- 2 files changed, 59 insertions(+), 5 deletions(-) create mode 100644 plugins/MRPT_Utils/ezfio_interface.irp.f diff --git a/plugins/MRPT_Utils/ezfio_interface.irp.f b/plugins/MRPT_Utils/ezfio_interface.irp.f new file mode 100644 index 00000000..9d2305b6 --- /dev/null +++ b/plugins/MRPT_Utils/ezfio_interface.irp.f @@ -0,0 +1,42 @@ +! DO NOT MODIFY BY HAND +! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py +! from file /home/giner/qp_fork/quantum_package/src/MRPT_Utils/EZFIO.cfg + + +BEGIN_PROVIDER [ logical, do_third_order_1h1p ] + implicit none + BEGIN_DOC +! If true, compute the third order contribution for the 1h1p + END_DOC + + logical :: has + PROVIDE ezfio_filename + + call ezfio_has_mrpt_utils_do_third_order_1h1p(has) + if (has) then + call ezfio_get_mrpt_utils_do_third_order_1h1p(do_third_order_1h1p) + else + print *, 'mrpt_utils/do_third_order_1h1p not found in EZFIO file' + stop 1 + endif + +END_PROVIDER + +BEGIN_PROVIDER [ logical, save_heff_eigenvectors ] + implicit none + BEGIN_DOC +! If true, save the eigenvectors of the dressed matrix at the end of the MRPT calculation + END_DOC + + logical :: has + PROVIDE ezfio_filename + + call ezfio_has_mrpt_utils_save_heff_eigenvectors(has) + if (has) then + call ezfio_get_mrpt_utils_save_heff_eigenvectors(save_heff_eigenvectors) + else + print *, 'mrpt_utils/save_heff_eigenvectors not found in EZFIO file' + stop 1 + endif + +END_PROVIDER diff --git a/plugins/MRPT_Utils/mrpt_utils.irp.f b/plugins/MRPT_Utils/mrpt_utils.irp.f index 2a424c55..5ef9516b 100644 --- a/plugins/MRPT_Utils/mrpt_utils.irp.f +++ b/plugins/MRPT_Utils/mrpt_utils.irp.f @@ -34,11 +34,13 @@ accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo + write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) enddo second_order_pt_new_1h(i_state) = accu(i_state) enddo print*, '1h = ',accu + stop ! 1p delta_ij_tmp = 0.d0 call H_apply_mrpt_1p(delta_ij_tmp,N_det) @@ -49,6 +51,7 @@ accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo + write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) enddo second_order_pt_new_1p(i_state) = accu(i_state) enddo @@ -67,6 +70,7 @@ accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo + write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) enddo second_order_pt_new_1h1p(i_state) = accu(i_state) enddo @@ -83,6 +87,7 @@ accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo + write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) enddo second_order_pt_new_1h1p(i_state) = accu(i_state) enddo @@ -99,6 +104,7 @@ accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo + write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) enddo second_order_pt_new_2h(i_state) = accu(i_state) enddo @@ -114,6 +120,7 @@ accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo + write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) enddo second_order_pt_new_2p(i_state) = accu(i_state) enddo @@ -130,6 +137,7 @@ accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo + write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) enddo second_order_pt_new_1h2p(i_state) = accu(i_state) enddo @@ -146,6 +154,7 @@ accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo + write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) enddo second_order_pt_new_2h1p(i_state) = accu(i_state) enddo @@ -178,6 +187,9 @@ ! total + print*, '' + print*, 'total dressing' + print*, '' accu = 0.d0 do i_state = 1, N_states do i = 1, N_det @@ -245,11 +257,11 @@ END_PROVIDER integer, allocatable :: iorder(:) ! Guess values for the "N_states_diag" states of the CI_dressed_pt2_new_eigenvectors -! do j=1,min(N_states_diag,N_det) -! do i=1,N_det -! CI_dressed_pt2_new_eigenvectors(i,j) = psi_coef(i,j) -! enddo -! enddo + do j=1,min(N_states,N_det) + do i=1,N_det + CI_dressed_pt2_new_eigenvectors(i,j) = psi_coef(i,j) + enddo + enddo do j=N_det+1,N_states_diag do i=1,N_det From 6e91ca9104753fde1b1faf007926480a3d0961d6 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Mon, 27 Mar 2017 15:28:20 +0200 Subject: [PATCH 48/64] minor modifs mend --- plugins/MRPT/MRPT_Utils.main.irp.f | 15 +-------- plugins/MRPT_Utils/MRMP2_density.irp.f | 46 ++++++++++++++++++++++++++ plugins/MRPT_Utils/mrpt_dress.irp.f | 4 ++- plugins/MRPT_Utils/mrpt_utils.irp.f | 32 +++++++++--------- plugins/Psiref_CAS/psi_ref.irp.f | 14 ++++++-- src/MO_Basis/rotate_mos.irp.f | 9 +++++ src/Utils/invert.irp.f | 19 +++++++++++ 7 files changed, 107 insertions(+), 32 deletions(-) create mode 100644 plugins/MRPT_Utils/MRMP2_density.irp.f create mode 100644 src/MO_Basis/rotate_mos.irp.f create mode 100644 src/Utils/invert.irp.f diff --git a/plugins/MRPT/MRPT_Utils.main.irp.f b/plugins/MRPT/MRPT_Utils.main.irp.f index 24361312..1b6efb4f 100644 --- a/plugins/MRPT/MRPT_Utils.main.irp.f +++ b/plugins/MRPT/MRPT_Utils.main.irp.f @@ -46,19 +46,6 @@ end subroutine routine_2 implicit none - integer :: i - do i = 1, n_core_inact_orb - print*,fock_core_inactive_total(i,1,1),fock_core_inactive(i) - enddo - double precision :: accu - accu = 0.d0 - do i = 1, n_act_orb - integer :: j_act_orb - j_act_orb = list_act(i) - accu += one_body_dm_mo_alpha(j_act_orb,j_act_orb,1) - print*,one_body_dm_mo_alpha(j_act_orb,j_act_orb,1),one_body_dm_mo_beta(j_act_orb,j_act_orb,1) - enddo - print*,'accu = ',accu - + provide electronic_psi_ref_average_value end diff --git a/plugins/MRPT_Utils/MRMP2_density.irp.f b/plugins/MRPT_Utils/MRMP2_density.irp.f new file mode 100644 index 00000000..1051edf9 --- /dev/null +++ b/plugins/MRPT_Utils/MRMP2_density.irp.f @@ -0,0 +1,46 @@ +BEGIN_PROVIDER [double precision, MRMP2_density, (mo_tot_num_align, mo_tot_num)] + implicit none + integer :: i,j,k,l + double precision :: accu, mp2_dm(mo_tot_num) + MRMP2_density = one_body_dm_mo + call give_2h2p_density(mp2_dm) + accu = 0.d0 + do i = 1, n_virt_orb + j = list_virt(i) + accu += mp2_dm(j) + MRMP2_density(j,j)+= mp2_dm(j) + enddo + +END_PROVIDER + +subroutine give_2h2p_density(mp2_density_diag_alpha_beta) + implicit none + double precision, intent(out) :: mp2_density_diag_alpha_beta(mo_tot_num) + integer :: i,j,k,l,m + integer :: iorb,jorb,korb,lorb + + double precision :: get_mo_bielec_integral + double precision :: direct_int + double precision :: coef_double + + mp2_density_diag_alpha_beta = 0.d0 + do k = 1, n_virt_orb + korb = list_virt(k) + do i = 1, n_inact_orb + iorb = list_inact(i) + do j = 1, n_inact_orb + jorb = list_inact(j) + do l = 1, n_virt_orb + lorb = list_virt(l) + direct_int = get_mo_bielec_integral(iorb,jorb,korb,lorb ,mo_integrals_map) + coef_double = direct_int/(fock_core_inactive_total_spin_trace(iorb,1) + fock_core_inactive_total_spin_trace(jorb,1) & + -fock_virt_total_spin_trace(korb,1) - fock_virt_total_spin_trace(lorb,1)) + mp2_density_diag_alpha_beta(korb) += coef_double * coef_double + enddo + enddo + enddo + print*, mp2_density_diag_alpha_beta(korb) + enddo + +end + diff --git a/plugins/MRPT_Utils/mrpt_dress.irp.f b/plugins/MRPT_Utils/mrpt_dress.irp.f index 9699a1df..f722ce4c 100644 --- a/plugins/MRPT_Utils/mrpt_dress.irp.f +++ b/plugins/MRPT_Utils/mrpt_dress.irp.f @@ -121,7 +121,8 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip delta_e(i_state) = 1.d+20 enddo else - call get_delta_e_dyall(psi_ref(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e) + call get_delta_e_dyall(psi_ref(1,1,index_i),tq(1,1,i_alpha),delta_e) +! print*, 'delta_e',delta_e !!!!!!!!!!!!! SHIFTED BK ! double precision :: hjj ! call i_h_j(tq(1,1,i_alpha),tq(1,1,i_alpha),Nint,hjj) @@ -129,6 +130,7 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! endif hij_array(index_i) = hialpha +! print*, 'hialpha ',hialpha do i_state = 1,N_states delta_e_inv_array(index_i,i_state) = 1.d0/delta_e(i_state) enddo diff --git a/plugins/MRPT_Utils/mrpt_utils.irp.f b/plugins/MRPT_Utils/mrpt_utils.irp.f index 5ef9516b..c5418847 100644 --- a/plugins/MRPT_Utils/mrpt_utils.irp.f +++ b/plugins/MRPT_Utils/mrpt_utils.irp.f @@ -40,7 +40,6 @@ enddo print*, '1h = ',accu - stop ! 1p delta_ij_tmp = 0.d0 call H_apply_mrpt_1p(delta_ij_tmp,N_det) @@ -235,7 +234,7 @@ END_PROVIDER enddo END_PROVIDER - BEGIN_PROVIDER [ double precision, CI_electronic_dressed_pt2_new_energy, (N_states_diag) ] + BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_electronic_energy, (N_states_diag) ] &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors, (N_det,N_states_diag) ] &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors_s2, (N_states_diag) ] BEGIN_DOC @@ -279,7 +278,7 @@ END_PROVIDER allocate (eigenvectors(size(H_matrix_all_dets,1),N_det)) allocate (eigenvalues(N_det)) call lapack_diag(eigenvalues,eigenvectors, & - H_matrix_all_dets,size(H_matrix_all_dets,1),N_det) + Hmatrix_dressed_pt2_new_symmetrized,size(H_matrix_all_dets,1),N_det) CI_electronic_energy(:) = 0.d0 if (s2_eig) then i_state = 0 @@ -288,8 +287,11 @@ END_PROVIDER good_state_array = .False. call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,& N_det,size(eigenvectors,1)) +! print*, s2_eigvalues(:) + print*,'N_det',N_det do j=1,N_det ! Select at least n_states states with S^2 values closed to "expected_s2" + print*, s2_eigvalues(j),expected_s2 if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then i_state +=1 index_good_state_array(i_state) = j @@ -303,10 +305,10 @@ END_PROVIDER ! Fill the first "i_state" states that have a correct S^2 value do j = 1, i_state do i=1,N_det - CI_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j)) + CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j)) enddo - CI_electronic_energy(j) = eigenvalues(index_good_state_array(j)) - CI_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j)) + CI_dressed_pt2_new_electronic_energy(j) = eigenvalues(index_good_state_array(j)) + CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j)) enddo i_other_state = 0 do j = 1, N_det @@ -316,10 +318,10 @@ END_PROVIDER exit endif do i=1,N_det - CI_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j) + CI_dressed_pt2_new_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j) enddo - CI_electronic_energy(i_state+i_other_state) = eigenvalues(j) - CI_eigenvectors_s2(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state) + CI_dressed_pt2_new_electronic_energy(i_state+i_other_state) = eigenvalues(j) + CI_dressed_pt2_new_eigenvectors_s2(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state) enddo else @@ -334,10 +336,10 @@ END_PROVIDER print*,'' do j=1,min(N_states_diag,N_det) do i=1,N_det - CI_eigenvectors(i,j) = eigenvectors(i,j) + CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j) enddo - CI_electronic_energy(j) = eigenvalues(j) - CI_eigenvectors_s2(j) = s2_eigvalues(j) + CI_dressed_pt2_new_electronic_energy(j) = eigenvalues(j) + CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(j) enddo endif deallocate(index_good_state_array,good_state_array) @@ -348,9 +350,9 @@ END_PROVIDER ! Select the "N_states_diag" states of lowest energy do j=1,min(N_det,N_states_diag) do i=1,N_det - CI_eigenvectors(i,j) = eigenvectors(i,j) + CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j) enddo - CI_electronic_energy(j) = eigenvalues(j) + CI_dressed_pt2_new_electronic_energy(j) = eigenvalues(j) enddo endif deallocate(eigenvectors,eigenvalues) @@ -370,7 +372,7 @@ BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_energy, (N_states_diag) ] character*(8) :: st call write_time(output_determinants) do j=1,N_states_diag - CI_dressed_pt2_new_energy(j) = CI_electronic_dressed_pt2_new_energy(j) + nuclear_repulsion + CI_dressed_pt2_new_energy(j) = CI_dressed_pt2_new_electronic_energy(j) + nuclear_repulsion write(st,'(I4)') j call write_double(output_determinants,CI_dressed_pt2_new_energy(j),'Energy of state '//trim(st)) call write_double(output_determinants,CI_eigenvectors_s2(j),'S^2 of state '//trim(st)) diff --git a/plugins/Psiref_CAS/psi_ref.irp.f b/plugins/Psiref_CAS/psi_ref.irp.f index 0729a540..1f337532 100644 --- a/plugins/Psiref_CAS/psi_ref.irp.f +++ b/plugins/Psiref_CAS/psi_ref.irp.f @@ -72,9 +72,19 @@ END_PROVIDER &BEGIN_PROVIDER [double precision, psi_ref_average_value, (N_states)] implicit none integer :: i,j - call u_0_H_u_0(electronic_psi_ref_average_value,psi_ref_coef,N_det_ref,psi_ref,N_int,N_states,psi_det_size) + electronic_psi_ref_average_value = psi_energy do i = 1, N_states - psi_ref_average_value(i) = electronic_psi_ref_average_value(i) + nuclear_repulsion + psi_ref_average_value(i) = psi_energy(i) + nuclear_repulsion enddo + double precision :: accu,hij + accu = 0.d0 + do i = 1, N_det_ref + do j = 1, N_det_ref + call i_H_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij) + accu += psi_ref_coef(i,1) * psi_ref_coef(j,1) * hij + enddo + enddo + electronic_psi_ref_average_value(1) = accu + psi_ref_average_value(1) = electronic_psi_ref_average_value(1) + nuclear_repulsion END_PROVIDER diff --git a/src/MO_Basis/rotate_mos.irp.f b/src/MO_Basis/rotate_mos.irp.f new file mode 100644 index 00000000..fe664018 --- /dev/null +++ b/src/MO_Basis/rotate_mos.irp.f @@ -0,0 +1,9 @@ +program rotate_mos + implicit none + integer :: i,j + write(*,*)'Which couple of MOs would you like to mix ?' + read(5,*)i,j + call mix_mo_jk(i,j) + call save_mos + +end diff --git a/src/Utils/invert.irp.f b/src/Utils/invert.irp.f new file mode 100644 index 00000000..4c626cca --- /dev/null +++ b/src/Utils/invert.irp.f @@ -0,0 +1,19 @@ +subroutine invert_matrix(A,LDA,na,A_inv,LDA_inv) +implicit none +double precision, intent(in) :: A (LDA,na) +integer, intent(in) :: LDA, LDA_inv +integer, intent(in) :: na +double precision, intent(out) :: A_inv (LDA_inv,na) + + double precision :: work(LDA_inv*max(na,64)) +!DIR$ ATTRIBUTES ALIGN: $IRP_ALIGN :: work + integer :: inf + integer :: ipiv(LDA_inv) +!DIR$ ATTRIBUTES ALIGN: $IRP_ALIGN :: ipiv + integer :: lwork + A_inv(1:na,1:na) = A(1:na,1:na) + call dgetrf(na, na, A_inv, LDA_inv, ipiv, inf ) + lwork = SIZE(work) + call dgetri(na, A_inv, LDA_inv, ipiv, work, lwork, inf ) +end + From a2eff07f9789b6c24e39667be745074d24adcc02 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Wed, 5 Apr 2017 12:07:23 -0500 Subject: [PATCH 49/64] Fix #185 (Graphviz API / Python 2.6) --- scripts/module/module_handler.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py index b49609b3..7c729827 100755 --- a/scripts/module/module_handler.py +++ b/scripts/module/module_handler.py @@ -253,6 +253,9 @@ if __name__ == '__main__': m.create_png(l_module) except RuntimeError: pass + except SyntaxError: + print "Warning: The graphviz API drop support of python 2.6." + pass if arguments["clean"] or arguments["create_git_ignore"]: From dab0f90731bcc3731fdc333fd8ae0763933a30a1 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Thu, 13 Apr 2017 14:55:10 +0200 Subject: [PATCH 50/64] beginning to debug dft --- plugins/DFT_Utils/grid_density.irp.f | 36 ++--- plugins/MRPT_Utils/energies_cas.irp.f | 100 ++++++++++++- plugins/MRPT_Utils/mrpt_dress.irp.f | 5 +- plugins/MRPT_Utils/mrpt_utils.irp.f | 181 +++++++++++------------ plugins/MRPT_Utils/psi_active_prov.irp.f | 7 +- src/MO_Basis/cholesky_mo.irp.f | 32 ++-- 6 files changed, 230 insertions(+), 131 deletions(-) diff --git a/plugins/DFT_Utils/grid_density.irp.f b/plugins/DFT_Utils/grid_density.irp.f index 6071a18b..e1296ce0 100644 --- a/plugins/DFT_Utils/grid_density.irp.f +++ b/plugins/DFT_Utils/grid_density.irp.f @@ -5,7 +5,7 @@ END_PROVIDER BEGIN_PROVIDER [integer, n_points_radial_grid] implicit none - n_points_radial_grid = 10000 + n_points_radial_grid = 10 END_PROVIDER @@ -22,21 +22,21 @@ END_PROVIDER integer :: i double precision :: accu double precision :: degre_rad -!degre_rad = 180.d0/pi -!accu = 0.d0 -!do i = 1, n_points_integration_angular_lebedev -! accu += weights_angular_integration_lebedev(i) -! weights_angular_points(i) = weights_angular_integration_lebedev(i) * 2.d0 * pi -! angular_quadrature_points(i,1) = dcos ( degre_rad * theta_angular_integration_lebedev(i)) & -! * dsin ( degre_rad * phi_angular_integration_lebedev(i)) -! angular_quadrature_points(i,2) = dsin ( degre_rad * theta_angular_integration_lebedev(i)) & -! * dsin ( degre_rad * phi_angular_integration_lebedev(i)) -! angular_quadrature_points(i,3) = dcos ( degre_rad * phi_angular_integration_lebedev(i)) -!enddo -!print*,'ANGULAR' -!print*,'' -!print*,'accu = ',accu -!ASSERT( dabs(accu - 1.D0) < 1.d-10) + degre_rad = 180.d0/pi + accu = 0.d0 + do i = 1, n_points_integration_angular_lebedev + accu += weights_angular_integration_lebedev(i) + weights_angular_points(i) = weights_angular_integration_lebedev(i) * 2.d0 * pi + angular_quadrature_points(i,1) = dcos ( degre_rad * theta_angular_integration_lebedev(i)) & + * dsin ( degre_rad * phi_angular_integration_lebedev(i)) + angular_quadrature_points(i,2) = dsin ( degre_rad * theta_angular_integration_lebedev(i)) & + * dsin ( degre_rad * phi_angular_integration_lebedev(i)) + angular_quadrature_points(i,3) = dcos ( degre_rad * phi_angular_integration_lebedev(i)) + enddo + print*,'ANGULAR' + print*,'' + print*,'accu = ',accu + ASSERT( dabs(accu - 1.D0) < 1.d-10) END_PROVIDER @@ -152,8 +152,8 @@ END_PROVIDER do i = 1, mo_tot_num do m = 1, mo_tot_num contrib = mos_array(i) * mos_array(m) - one_body_dm_mo_alpha_at_grid_points(l,k,j) += one_body_dm_mo_alpha(i,m) * contrib - one_body_dm_mo_beta_at_grid_points(l,k,j) += one_body_dm_mo_beta(i,m) * contrib + one_body_dm_mo_alpha_at_grid_points(l,k,j) += one_body_dm_mo_alpha_average(i,m) * contrib + one_body_dm_mo_beta_at_grid_points(l,k,j) += one_body_dm_mo_beta_average(i,m) * contrib enddo enddo diff --git a/plugins/MRPT_Utils/energies_cas.irp.f b/plugins/MRPT_Utils/energies_cas.irp.f index 02077ebc..ef026e07 100644 --- a/plugins/MRPT_Utils/energies_cas.irp.f +++ b/plugins/MRPT_Utils/energies_cas.irp.f @@ -293,7 +293,8 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2 END_PROVIDER -BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)] + BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)] +&BEGIN_PROVIDER [ double precision, two_anhil_one_creat_norm, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)] implicit none integer :: i,j integer :: ispin,jspin,kspin @@ -344,6 +345,7 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) two_anhil_one_creat(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) + two_anhil_one_creat_norm(iorb,jorb,korb,ispin,jspin,kspin,state_target) = norm_out(state_target) enddo enddo enddo @@ -355,7 +357,54 @@ BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_a END_PROVIDER -BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)] + + BEGIN_PROVIDER [ double precision, two_anhil_one_creat_spin_average, (n_act_orb,n_act_orb,n_act_orb,N_states)] + implicit none + integer :: i,j + integer :: ispin,jspin,kspin + integer :: orb_i, hole_particle_i,spin_exc_i + integer :: orb_j, hole_particle_j,spin_exc_j + integer :: orb_k, hole_particle_k,spin_exc_k + double precision :: norm_out(N_states) + integer(bit_kind), allocatable :: psi_in_out(:,:,:) + double precision, allocatable :: psi_in_out_coef(:,:) + use bitmasks + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) + + integer :: iorb,jorb + integer :: korb + integer :: state_target + double precision :: energies(n_states) + double precision :: accu + do iorb = 1,n_act_orb + orb_i = list_act(iorb) + do jorb = 1, n_act_orb + orb_j = list_act(jorb) + do korb = 1, n_act_orb + orb_k = list_act(korb) + do state_target = 1, N_states + accu = 0.d0 + do ispin = 1,2 + do jspin = 1,2 + do kspin = 1,2 + two_anhil_one_creat_spin_average(iorb,jorb,korb,state_target) += two_anhil_one_creat(iorb,jorb,korb,ispin,jspin,kspin,state_target)* & + two_anhil_one_creat_norm(iorb,jorb,korb,ispin,jspin,kspin,state_target) + accu += two_anhil_one_creat_norm(iorb,jorb,korb,ispin,jspin,kspin,state_target) + enddo + enddo + enddo + two_anhil_one_creat_spin_average(iorb,jorb,korb,state_target) = two_anhil_one_creat_spin_average(iorb,jorb,korb,state_target) /accu + enddo + enddo + enddo + enddo + deallocate(psi_in_out,psi_in_out_coef) + +END_PROVIDER + + + BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)] +&BEGIN_PROVIDER [ double precision, two_creat_one_anhil_norm, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)] implicit none integer :: i,j integer :: ispin,jspin,kspin @@ -406,6 +455,8 @@ implicit none norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) two_creat_one_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) + two_creat_one_anhil_norm(iorb,jorb,korb,ispin,jspin,kspin,state_target) = norm_out(state_target) +! print*, norm_out(state_target) enddo enddo enddo @@ -415,6 +466,51 @@ implicit none enddo deallocate(psi_in_out,psi_in_out_coef) +END_PROVIDER + + + BEGIN_PROVIDER [ double precision, two_creat_one_anhil_spin_average, (n_act_orb,n_act_orb,n_act_orb,N_states)] +implicit none + integer :: i,j + integer :: ispin,jspin,kspin + integer :: orb_i, hole_particle_i,spin_exc_i + integer :: orb_j, hole_particle_j,spin_exc_j + integer :: orb_k, hole_particle_k,spin_exc_k + double precision :: norm_out(N_states) + integer(bit_kind), allocatable :: psi_in_out(:,:,:) + double precision, allocatable :: psi_in_out_coef(:,:) + use bitmasks + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) + + integer :: iorb,jorb + integer :: korb + integer :: state_target + double precision :: energies(n_states),accu + do iorb = 1,n_act_orb + orb_i = list_act(iorb) + do jorb = 1, n_act_orb + orb_j = list_act(jorb) + do korb = 1, n_act_orb + orb_k = list_act(korb) + do state_target = 1, N_states + accu = 0.d0 + do ispin = 1,2 + do jspin = 1,2 + do kspin = 1,2 + two_creat_one_anhil_spin_average(iorb,jorb,korb,state_target) += two_creat_one_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) * & + two_creat_one_anhil_norm(iorb,jorb,korb,ispin,jspin,kspin,state_target) + accu += two_creat_one_anhil_norm(iorb,jorb,korb,ispin,jspin,kspin,state_target) + print*, accu + enddo + enddo + enddo + two_creat_one_anhil_spin_average(iorb,jorb,korb,state_target) = two_creat_one_anhil_spin_average(iorb,jorb,korb,state_target) / accu + enddo + enddo + enddo + enddo + deallocate(psi_in_out,psi_in_out_coef) + END_PROVIDER !BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_act_orb,N_states)] diff --git a/plugins/MRPT_Utils/mrpt_dress.irp.f b/plugins/MRPT_Utils/mrpt_dress.irp.f index f722ce4c..a08b6108 100644 --- a/plugins/MRPT_Utils/mrpt_dress.irp.f +++ b/plugins/MRPT_Utils/mrpt_dress.irp.f @@ -122,11 +122,14 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip enddo else call get_delta_e_dyall(psi_ref(1,1,index_i),tq(1,1,i_alpha),delta_e) + if(degree_scalar.eq.1)then + delta_e = 1.d+20 + endif ! print*, 'delta_e',delta_e !!!!!!!!!!!!! SHIFTED BK ! double precision :: hjj ! call i_h_j(tq(1,1,i_alpha),tq(1,1,i_alpha),Nint,hjj) -! delta_e(1) = CI_electronic_energy(1) - hjj +! delta_e(1) = electronic_psi_ref_average_value(1) - hjj ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! endif hij_array(index_i) = hialpha diff --git a/plugins/MRPT_Utils/mrpt_utils.irp.f b/plugins/MRPT_Utils/mrpt_utils.irp.f index c5418847..79aa624f 100644 --- a/plugins/MRPT_Utils/mrpt_utils.irp.f +++ b/plugins/MRPT_Utils/mrpt_utils.irp.f @@ -40,40 +40,38 @@ enddo print*, '1h = ',accu - ! 1p - delta_ij_tmp = 0.d0 - call H_apply_mrpt_1p(delta_ij_tmp,N_det) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det - do j = 1, N_det - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) - enddo - second_order_pt_new_1p(i_state) = accu(i_state) - enddo - print*, '1p = ',accu +!! 1p +!delta_ij_tmp = 0.d0 +!call H_apply_mrpt_1p(delta_ij_tmp,N_det) +!accu = 0.d0 +!do i_state = 1, N_states +!do i = 1, N_det +! do j = 1, N_det +! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) +! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) +! enddo +! write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) +!enddo +!second_order_pt_new_1p(i_state) = accu(i_state) +!enddo +!print*, '1p = ',accu ! 1h1p - delta_ij_tmp = 0.d0 - call H_apply_mrpt_1h1p(delta_ij_tmp,N_det) - double precision :: e_corr_from_1h1p_singles(N_states) -!call give_singles_and_partial_doubles_1h1p_contrib(delta_ij_tmp,e_corr_from_1h1p_singles) -!call give_1h1p_only_doubles_spin_cross(delta_ij_tmp) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det - do j = 1, N_det - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) - enddo - second_order_pt_new_1h1p(i_state) = accu(i_state) - enddo - print*, '1h1p = ',accu +!delta_ij_tmp = 0.d0 +!call H_apply_mrpt_1h1p(delta_ij_tmp,N_det) +!double precision :: e_corr_from_1h1p_singles(N_states) +!accu = 0.d0 +!do i_state = 1, N_states +!do i = 1, N_det +! do j = 1, N_det +! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) +! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) +! enddo +! write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) +!enddo +!second_order_pt_new_1h1p(i_state) = accu(i_state) +!enddo +!print*, '1h1p = ',accu ! 1h1p third order if(do_third_order_1h1p)then @@ -93,73 +91,73 @@ print*, '1h1p(3)',accu endif - ! 2h - delta_ij_tmp = 0.d0 - call H_apply_mrpt_2h(delta_ij_tmp,N_det) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det - do j = 1, N_det - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) - enddo - second_order_pt_new_2h(i_state) = accu(i_state) - enddo - print*, '2h = ',accu +!! 2h +!delta_ij_tmp = 0.d0 +!call H_apply_mrpt_2h(delta_ij_tmp,N_det) +!accu = 0.d0 +!do i_state = 1, N_states +!do i = 1, N_det +! do j = 1, N_det +! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) +! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) +! enddo +! write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) +!enddo +!second_order_pt_new_2h(i_state) = accu(i_state) +!enddo +!print*, '2h = ',accu - ! 2p - delta_ij_tmp = 0.d0 - call H_apply_mrpt_2p(delta_ij_tmp,N_det) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det - do j = 1, N_det - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) - enddo - second_order_pt_new_2p(i_state) = accu(i_state) - enddo - print*, '2p = ',accu +!! 2p +!delta_ij_tmp = 0.d0 +!call H_apply_mrpt_2p(delta_ij_tmp,N_det) +!accu = 0.d0 +!do i_state = 1, N_states +!do i = 1, N_det +! do j = 1, N_det +! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) +! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) +! enddo +! write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) +!enddo +!second_order_pt_new_2p(i_state) = accu(i_state) +!enddo +!print*, '2p = ',accu ! 1h2p delta_ij_tmp = 0.d0 !call give_1h2p_contrib(delta_ij_tmp) - call H_apply_mrpt_1h2p(delta_ij_tmp,N_det) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det - do j = 1, N_det - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) - enddo - second_order_pt_new_1h2p(i_state) = accu(i_state) - enddo - print*, '1h2p = ',accu +!call H_apply_mrpt_1h2p(delta_ij_tmp,N_det) +!accu = 0.d0 +!do i_state = 1, N_states +!do i = 1, N_det +! do j = 1, N_det +! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) +! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) +! enddo +! write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) +!enddo +!second_order_pt_new_1h2p(i_state) = accu(i_state) +!enddo +!print*, '1h2p = ',accu - ! 2h1p - delta_ij_tmp = 0.d0 +!! 2h1p +!delta_ij_tmp = 0.d0 !call give_2h1p_contrib(delta_ij_tmp) - call H_apply_mrpt_2h1p(delta_ij_tmp,N_det) - accu = 0.d0 - do i_state = 1, N_states - do i = 1, N_det - do j = 1, N_det - accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) - delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) - enddo - write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) - enddo - second_order_pt_new_2h1p(i_state) = accu(i_state) - enddo - print*, '2h1p = ',accu +!call H_apply_mrpt_2h1p(delta_ij_tmp,N_det) +!accu = 0.d0 +!do i_state = 1, N_states +!do i = 1, N_det +! do j = 1, N_det +! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) +! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) +! enddo +! write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) +!enddo +!second_order_pt_new_2h1p(i_state) = accu(i_state) +!enddo +!print*, '2h1p = ',accu - ! 2h2p +!! 2h2p !delta_ij_tmp = 0.d0 !call H_apply_mrpt_2h2p(delta_ij_tmp,N_det) !accu = 0.d0 @@ -287,7 +285,6 @@ END_PROVIDER good_state_array = .False. call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,& N_det,size(eigenvectors,1)) -! print*, s2_eigvalues(:) print*,'N_det',N_det do j=1,N_det ! Select at least n_states states with S^2 values closed to "expected_s2" diff --git a/plugins/MRPT_Utils/psi_active_prov.irp.f b/plugins/MRPT_Utils/psi_active_prov.irp.f index d9c5fda3..f86947d8 100644 --- a/plugins/MRPT_Utils/psi_active_prov.irp.f +++ b/plugins/MRPT_Utils/psi_active_prov.irp.f @@ -354,7 +354,8 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final) kspin = particle_list_practical(1,1) i_particle_act = particle_list_practical(2,1) do i_state = 1, N_states - delta_e_act(i_state) += two_anhil_one_creat(i_particle_act,i_hole_act,j_hole_act,kspin,ispin,jspin,i_state) +! delta_e_act(i_state) += two_anhil_one_creat(i_particle_act,i_hole_act,j_hole_act,kspin,ispin,jspin,i_state) + delta_e_act(i_state) += two_anhil_one_creat_spin_average(i_particle_act,i_hole_act,j_hole_act,i_state) enddo else if (n_holes_act == 1 .and. n_particles_act == 2) then @@ -369,7 +370,9 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final) j_particle_act = particle_list_practical(2,2) do i_state = 1, N_states - delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,jspin,kspin,ispin,i_state) +! delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,jspin,kspin,ispin,i_state) + delta_e_act(i_state) += 0.5d0 * (two_creat_one_anhil_spin_average(i_particle_act,j_particle_act,i_hole_act,i_state) & + +two_creat_one_anhil_spin_average(j_particle_act,i_particle_act,i_hole_act,i_state)) enddo else if (n_holes_act == 3 .and. n_particles_act == 0) then diff --git a/src/MO_Basis/cholesky_mo.irp.f b/src/MO_Basis/cholesky_mo.irp.f index 5d29db41..774198a3 100644 --- a/src/MO_Basis/cholesky_mo.irp.f +++ b/src/MO_Basis/cholesky_mo.irp.f @@ -50,9 +50,9 @@ subroutine cholesky_mo(n,m,P,LDP,C,LDC,tol_in,rank) deallocate(W,work) end -subroutine svd_mo(n,m,P,LDP,C,LDC) - implicit none - BEGIN_DOC +!subroutine svd_mo(n,m,P,LDP,C,LDC) +!implicit none +!BEGIN_DOC ! Singular value decomposition of the AO Density matrix ! ! n : Number of AOs @@ -67,22 +67,22 @@ subroutine svd_mo(n,m,P,LDP,C,LDC) ! ! rank : Nomber of local MOs (output) ! - END_DOC - integer, intent(in) :: n,m, LDC, LDP - double precision, intent(in) :: P(LDP,n) - double precision, intent(out) :: C(LDC,m) +!END_DOC +!integer, intent(in) :: n,m, LDC, LDP +!double precision, intent(in) :: P(LDP,n) +!double precision, intent(out) :: C(LDC,m) - integer :: info - integer :: i,k - integer :: ipiv(n) - double precision:: tol - double precision, allocatable :: W(:,:), work(:) +!integer :: info +!integer :: i,k +!integer :: ipiv(n) +!double precision:: tol +!double precision, allocatable :: W(:,:), work(:) - allocate(W(LDC,n),work(2*n)) - call svd(P,LDP,C,LDC,W,size(W,1),m,n) +!allocate(W(LDC,n),work(2*n)) +!call svd(P,LDP,C,LDC,W,size(W,1),m,n) - deallocate(W,work) -end +!deallocate(W,work) +!end subroutine svd_mo(n,m,P,LDP,C,LDC) implicit none From b0a3c73b8917371f087b19f0d73d70f74d891570 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Thu, 13 Apr 2017 18:32:14 +0200 Subject: [PATCH 51/64] fixed the factor 2 in lebedev --- plugins/DFT_Utils/EZFIO.cfg | 4 -- plugins/DFT_Utils/grid_density.irp.f | 20 +++------ plugins/DFT_Utils/integration_3d.irp.f | 10 +---- plugins/DFT_Utils/integration_radial.irp.f | 1 - .../test_integration_3d_density.irp.f | 12 ++++++ plugins/MRPT_Utils/ezfio_interface.irp.f | 42 ------------------- src/MO_Basis/utils.irp.f | 10 +---- src/Utils/angular_integration.irp.f | 2 +- 8 files changed, 21 insertions(+), 80 deletions(-) delete mode 100644 plugins/DFT_Utils/EZFIO.cfg delete mode 100644 plugins/MRPT_Utils/ezfio_interface.irp.f diff --git a/plugins/DFT_Utils/EZFIO.cfg b/plugins/DFT_Utils/EZFIO.cfg deleted file mode 100644 index 21cc5b98..00000000 --- a/plugins/DFT_Utils/EZFIO.cfg +++ /dev/null @@ -1,4 +0,0 @@ -[energy] -type: double precision -doc: Calculated energy -interface: ezfio diff --git a/plugins/DFT_Utils/grid_density.irp.f b/plugins/DFT_Utils/grid_density.irp.f index 03a0ace5..3f4f1183 100644 --- a/plugins/DFT_Utils/grid_density.irp.f +++ b/plugins/DFT_Utils/grid_density.irp.f @@ -5,7 +5,7 @@ BEGIN_PROVIDER [integer, n_points_radial_grid] implicit none - n_points_radial_grid = 10 + n_points_radial_grid = 100000 END_PROVIDER @@ -26,7 +26,7 @@ END_PROVIDER accu = 0.d0 do i = 1, n_points_integration_angular_lebedev accu += weights_angular_integration_lebedev(i) - weights_angular_points(i) = weights_angular_integration_lebedev(i) * 2.d0 * pi + weights_angular_points(i) = weights_angular_integration_lebedev(i) * 4.d0 * pi angular_quadrature_points(i,1) = dcos ( degre_rad * theta_angular_integration_lebedev(i)) & * dsin ( degre_rad * phi_angular_integration_lebedev(i)) angular_quadrature_points(i,2) = dsin ( degre_rad * theta_angular_integration_lebedev(i)) & @@ -115,7 +115,6 @@ BEGIN_PROVIDER [double precision, weight_functions_at_grid_points, (n_points_int enddo accu = 1.d0/accu weight_functions_at_grid_points(l,k,j) = tmp_array(j) * accu -! print*,weight_functions_at_grid_points(l,k,j) enddo enddo enddo @@ -131,7 +130,7 @@ END_PROVIDER double precision :: r(3) double precision :: aos_array(ao_num),mos_array(mo_tot_num) do j = 1, nucl_num - do k = 1, n_points_radial_grid -1 + do k = 1, n_points_radial_grid do l = 1, n_points_integration_angular_lebedev one_body_dm_mo_alpha_at_grid_points(l,k,j) = 0.d0 one_body_dm_mo_beta_at_grid_points(l,k,j) = 0.d0 @@ -139,18 +138,9 @@ END_PROVIDER r(2) = grid_points_per_atom(2,l,k,j) r(3) = grid_points_per_atom(3,l,k,j) -! call give_all_aos_at_r(r,aos_array) -! do i = 1, ao_num -! do m = 1, ao_num -! contrib = aos_array(i) * aos_array(m) -! one_body_dm_mo_alpha_at_grid_points(l,k,j) += one_body_dm_ao_alpha(i,m) * contrib -! one_body_dm_mo_beta_at_grid_points(l,k,j) += one_body_dm_ao_beta(i,m) * contrib -! enddo -! enddo - call give_all_mos_at_r(r,mos_array) - do i = 1, mo_tot_num - do m = 1, mo_tot_num + do m = 1, mo_tot_num + do i = 1, mo_tot_num contrib = mos_array(i) * mos_array(m) one_body_dm_mo_alpha_at_grid_points(l,k,j) += one_body_dm_mo_alpha_average(i,m) * contrib one_body_dm_mo_beta_at_grid_points(l,k,j) += one_body_dm_mo_beta_average(i,m) * contrib diff --git a/plugins/DFT_Utils/integration_3d.irp.f b/plugins/DFT_Utils/integration_3d.irp.f index 43eb1ab8..4b8d27e8 100644 --- a/plugins/DFT_Utils/integration_3d.irp.f +++ b/plugins/DFT_Utils/integration_3d.irp.f @@ -4,18 +4,12 @@ double precision function step_function_becke(x) double precision :: f_function_becke integer :: i,n_max_becke -!if(x.lt.-1.d0)then -! step_function_becke = 0.d0 -!else if (x .gt.1)then -! step_function_becke = 0.d0 -!else step_function_becke = f_function_becke(x) -!!n_max_becke = 1 - do i = 1, 4 + do i = 1, 3 step_function_becke = f_function_becke(step_function_becke) enddo step_function_becke = 0.5d0*(1.d0 - step_function_becke) -!endif +! step_function_becke = (1.d0 - step_function_becke) end double precision function f_function_becke(x) diff --git a/plugins/DFT_Utils/integration_radial.irp.f b/plugins/DFT_Utils/integration_radial.irp.f index e9500ded..aeeaf144 100644 --- a/plugins/DFT_Utils/integration_radial.irp.f +++ b/plugins/DFT_Utils/integration_radial.irp.f @@ -27,7 +27,6 @@ ! x = grid_points_radial(i) ! x value for the mapping of the [0, +\infty] to [0,1] double precision :: contrib_integration -! print*,m_knowles contrib_integration = derivative_knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x) & *knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x)**2 integral_density_alpha_knowles_becke_per_atom(j) += contrib_integration *f_average_angular_alpha diff --git a/plugins/DFT_Utils/test_integration_3d_density.irp.f b/plugins/DFT_Utils/test_integration_3d_density.irp.f index 93ce58f4..9ff15621 100644 --- a/plugins/DFT_Utils/test_integration_3d_density.irp.f +++ b/plugins/DFT_Utils/test_integration_3d_density.irp.f @@ -19,6 +19,18 @@ subroutine routine print*,'Nalpha = ',elec_alpha_num print*,'accu(2) = ',accu(2) print*,'Nalpha = ',elec_beta_num + + accu = 0.d0 + do i = 1, mo_tot_num + accu(1) += one_body_dm_mo_alpha_average(i,i) + accu(2) += one_body_dm_mo_beta_average(i,i) + enddo + + + print*,' ' + print*,' ' + print*,'accu(1) = ',accu(1) + print*,'accu(2) = ',accu(2) end diff --git a/plugins/MRPT_Utils/ezfio_interface.irp.f b/plugins/MRPT_Utils/ezfio_interface.irp.f deleted file mode 100644 index 9d2305b6..00000000 --- a/plugins/MRPT_Utils/ezfio_interface.irp.f +++ /dev/null @@ -1,42 +0,0 @@ -! DO NOT MODIFY BY HAND -! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py -! from file /home/giner/qp_fork/quantum_package/src/MRPT_Utils/EZFIO.cfg - - -BEGIN_PROVIDER [ logical, do_third_order_1h1p ] - implicit none - BEGIN_DOC -! If true, compute the third order contribution for the 1h1p - END_DOC - - logical :: has - PROVIDE ezfio_filename - - call ezfio_has_mrpt_utils_do_third_order_1h1p(has) - if (has) then - call ezfio_get_mrpt_utils_do_third_order_1h1p(do_third_order_1h1p) - else - print *, 'mrpt_utils/do_third_order_1h1p not found in EZFIO file' - stop 1 - endif - -END_PROVIDER - -BEGIN_PROVIDER [ logical, save_heff_eigenvectors ] - implicit none - BEGIN_DOC -! If true, save the eigenvectors of the dressed matrix at the end of the MRPT calculation - END_DOC - - logical :: has - PROVIDE ezfio_filename - - call ezfio_has_mrpt_utils_save_heff_eigenvectors(has) - if (has) then - call ezfio_get_mrpt_utils_save_heff_eigenvectors(save_heff_eigenvectors) - else - print *, 'mrpt_utils/save_heff_eigenvectors not found in EZFIO file' - stop 1 - endif - -END_PROVIDER diff --git a/src/MO_Basis/utils.irp.f b/src/MO_Basis/utils.irp.f index 750e3420..8afa8744 100644 --- a/src/MO_Basis/utils.irp.f +++ b/src/MO_Basis/utils.irp.f @@ -272,21 +272,13 @@ subroutine give_all_mos_at_r(r,mos_array) implicit none double precision, intent(in) :: r(3) double precision, intent(out) :: mos_array(mo_tot_num) - call give_specific_mos_at_r(r,mos_array, mo_coef) -end - -subroutine give_specific_mos_at_r(r,mos_array, mo_coef_specific) - implicit none - double precision, intent(in) :: r(3) - double precision, intent(in) :: mo_coef_specific(ao_num_align, mo_tot_num) - double precision, intent(out) :: mos_array(mo_tot_num) double precision :: aos_array(ao_num),accu integer :: i,j call give_all_aos_at_r(r,aos_array) do i = 1, mo_tot_num accu = 0.d0 do j = 1, ao_num - accu += mo_coef_specific(j,i) * aos_array(j) + accu += mo_coef(j,i) * aos_array(j) enddo mos_array(i) = accu enddo diff --git a/src/Utils/angular_integration.irp.f b/src/Utils/angular_integration.irp.f index 1efd4abc..a0a7207d 100644 --- a/src/Utils/angular_integration.irp.f +++ b/src/Utils/angular_integration.irp.f @@ -4,7 +4,7 @@ BEGIN_PROVIDER [integer, degree_max_integration_lebedev] ! needed for the angular integration according to LEBEDEV formulae END_DOC implicit none - degree_max_integration_lebedev= 15 + degree_max_integration_lebedev= 3 END_PROVIDER From 226ca23af860dd9622002c22089d79fbf3fd1af5 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 14 Apr 2017 01:16:21 +0200 Subject: [PATCH 52/64] DFT integration works for non overlapping densities --- plugins/DFT_Utils/grid_density.irp.f | 27 ++++++++++++------- .../test_integration_3d_density.irp.f | 3 +++ src/Utils/angular_integration.irp.f | 2 +- 3 files changed, 21 insertions(+), 11 deletions(-) diff --git a/plugins/DFT_Utils/grid_density.irp.f b/plugins/DFT_Utils/grid_density.irp.f index 3f4f1183..59500bb5 100644 --- a/plugins/DFT_Utils/grid_density.irp.f +++ b/plugins/DFT_Utils/grid_density.irp.f @@ -5,7 +5,7 @@ BEGIN_PROVIDER [integer, n_points_radial_grid] implicit none - n_points_radial_grid = 100000 + n_points_radial_grid = 10000 END_PROVIDER @@ -24,15 +24,22 @@ END_PROVIDER double precision :: degre_rad degre_rad = 180.d0/pi accu = 0.d0 - do i = 1, n_points_integration_angular_lebedev - accu += weights_angular_integration_lebedev(i) - weights_angular_points(i) = weights_angular_integration_lebedev(i) * 4.d0 * pi - angular_quadrature_points(i,1) = dcos ( degre_rad * theta_angular_integration_lebedev(i)) & - * dsin ( degre_rad * phi_angular_integration_lebedev(i)) - angular_quadrature_points(i,2) = dsin ( degre_rad * theta_angular_integration_lebedev(i)) & - * dsin ( degre_rad * phi_angular_integration_lebedev(i)) - angular_quadrature_points(i,3) = dcos ( degre_rad * phi_angular_integration_lebedev(i)) - enddo +!do i = 1, n_points_integration_angular_lebedev +! accu += weights_angular_integration_lebedev(i) +! weights_angular_points(i) = weights_angular_integration_lebedev(i) * 4.d0 * pi +! angular_quadrature_points(i,1) = dcos ( degre_rad * theta_angular_integration_lebedev(i)) & +! * dsin ( degre_rad * phi_angular_integration_lebedev(i)) +! angular_quadrature_points(i,2) = dsin ( degre_rad * theta_angular_integration_lebedev(i)) & +! * dsin ( degre_rad * phi_angular_integration_lebedev(i)) +! angular_quadrature_points(i,3) = dcos ( degre_rad * phi_angular_integration_lebedev(i)) + +!!weights_angular_points(i) = weights_angular_integration_lebedev(i) +!!angular_quadrature_points(i,1) = dcos ( degre_rad * phi_angular_integration_lebedev(i)) & +!! * dsin ( degre_rad * theta_angular_integration_lebedev(i)) +!!angular_quadrature_points(i,2) = dsin ( degre_rad * phi_angular_integration_lebedev(i)) & +!! * dsin ( degre_rad * theta_angular_integration_lebedev(i)) +!!angular_quadrature_points(i,3) = dcos ( degre_rad * theta_angular_integration_lebedev(i)) +!enddo print*,'ANGULAR' print*,'' print*,'accu = ',accu diff --git a/plugins/DFT_Utils/test_integration_3d_density.irp.f b/plugins/DFT_Utils/test_integration_3d_density.irp.f index 9ff15621..3a1428d0 100644 --- a/plugins/DFT_Utils/test_integration_3d_density.irp.f +++ b/plugins/DFT_Utils/test_integration_3d_density.irp.f @@ -11,6 +11,9 @@ subroutine routine integer :: i double precision :: accu(2) accu = 0.d0 + do i = 1, N_det + call debug_det(psi_det(1,1,i),N_int) + enddo do i = 1, nucl_num accu(1) += integral_density_alpha_knowles_becke_per_atom(i) accu(2) += integral_density_beta_knowles_becke_per_atom(i) diff --git a/src/Utils/angular_integration.irp.f b/src/Utils/angular_integration.irp.f index a0a7207d..7ffbd01b 100644 --- a/src/Utils/angular_integration.irp.f +++ b/src/Utils/angular_integration.irp.f @@ -4,7 +4,7 @@ BEGIN_PROVIDER [integer, degree_max_integration_lebedev] ! needed for the angular integration according to LEBEDEV formulae END_DOC implicit none - degree_max_integration_lebedev= 3 + degree_max_integration_lebedev= 7 END_PROVIDER From 5b8175e8181a81faf30f526216aae0fb5c3b5c39 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 14 Apr 2017 12:50:27 +0200 Subject: [PATCH 53/64] DFT begins to work with lda --- plugins/DFT_Utils/angular.f | 6951 +++++++++++++++++ plugins/DFT_Utils/functional.irp.f | 25 + plugins/DFT_Utils/grid_density.irp.f | 83 +- plugins/DFT_Utils/integration_3d.irp.f | 3 +- plugins/DFT_Utils/integration_radial.irp.f | 10 +- .../test_integration_3d_density.irp.f | 39 + src/Utils/angular_integration.irp.f | 18 +- src/Utils/constants.include.F | 4 + 8 files changed, 7096 insertions(+), 37 deletions(-) create mode 100644 plugins/DFT_Utils/angular.f create mode 100644 plugins/DFT_Utils/functional.irp.f diff --git a/plugins/DFT_Utils/angular.f b/plugins/DFT_Utils/angular.f new file mode 100644 index 00000000..a5052a32 --- /dev/null +++ b/plugins/DFT_Utils/angular.f @@ -0,0 +1,6951 @@ + subroutine gen_oh(code, num, x, y, z, w, a, b, v) + implicit logical(a-z) + double precision x(*),y(*),z(*),w(*) + double precision a,b,v + integer code + integer num + double precision c +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated from C to fortran77 by hand. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd +cvw +cvw Given a point on a sphere (specified by a and b), generate all +cvw the equivalent points under Oh symmetry, making grid points with +cvw weight v. +cvw The variable num is increased by the number of different points +cvw generated. +cvw +cvw Depending on code, there are 6...48 different but equivalent +cvw points. +cvw +cvw code=1: (0,0,1) etc ( 6 points) +cvw code=2: (0,a,a) etc, a=1/sqrt(2) ( 12 points) +cvw code=3: (a,a,a) etc, a=1/sqrt(3) ( 8 points) +cvw code=4: (a,a,b) etc, b=sqrt(1-2 a^2) ( 24 points) +cvw code=5: (a,b,0) etc, b=sqrt(1-a^2), a input ( 24 points) +cvw code=6: (a,b,c) etc, c=sqrt(1-a^2-b^2), a/b input ( 48 points) +cvw + goto (1,2,3,4,5,6) code + write (6,*) 'Gen_Oh: Invalid Code' + stop + 1 continue + a=1.0d0 + x(1) = a + y(1) = 0.0d0 + z(1) = 0.0d0 + w(1) = v + x(2) = -a + y(2) = 0.0d0 + z(2) = 0.0d0 + w(2) = v + x(3) = 0.0d0 + y(3) = a + z(3) = 0.0d0 + w(3) = v + x(4) = 0.0d0 + y(4) = -a + z(4) = 0.0d0 + w(4) = v + x(5) = 0.0d0 + y(5) = 0.0d0 + z(5) = a + w(5) = v + x(6) = 0.0d0 + y(6) = 0.0d0 + z(6) = -a + w(6) = v + num=num+6 + return +cvw + 2 continue + a=sqrt(0.5d0) + x( 1) = 0d0 + y( 1) = a + z( 1) = a + w( 1) = v + x( 2) = 0d0 + y( 2) = -a + z( 2) = a + w( 2) = v + x( 3) = 0d0 + y( 3) = a + z( 3) = -a + w( 3) = v + x( 4) = 0d0 + y( 4) = -a + z( 4) = -a + w( 4) = v + x( 5) = a + y( 5) = 0d0 + z( 5) = a + w( 5) = v + x( 6) = -a + y( 6) = 0d0 + z( 6) = a + w( 6) = v + x( 7) = a + y( 7) = 0d0 + z( 7) = -a + w( 7) = v + x( 8) = -a + y( 8) = 0d0 + z( 8) = -a + w( 8) = v + x( 9) = a + y( 9) = a + z( 9) = 0d0 + w( 9) = v + x(10) = -a + y(10) = a + z(10) = 0d0 + w(10) = v + x(11) = a + y(11) = -a + z(11) = 0d0 + w(11) = v + x(12) = -a + y(12) = -a + z(12) = 0d0 + w(12) = v + num=num+12 + return +cvw + 3 continue + a = sqrt(1d0/3d0) + x(1) = a + y(1) = a + z(1) = a + w(1) = v + x(2) = -a + y(2) = a + z(2) = a + w(2) = v + x(3) = a + y(3) = -a + z(3) = a + w(3) = v + x(4) = -a + y(4) = -a + z(4) = a + w(4) = v + x(5) = a + y(5) = a + z(5) = -a + w(5) = v + x(6) = -a + y(6) = a + z(6) = -a + w(6) = v + x(7) = a + y(7) = -a + z(7) = -a + w(7) = v + x(8) = -a + y(8) = -a + z(8) = -a + w(8) = v + num=num+8 + return +cvw + 4 continue + b = sqrt(1d0 - 2d0*a*a) + x( 1) = a + y( 1) = a + z( 1) = b + w( 1) = v + x( 2) = -a + y( 2) = a + z( 2) = b + w( 2) = v + x( 3) = a + y( 3) = -a + z( 3) = b + w( 3) = v + x( 4) = -a + y( 4) = -a + z( 4) = b + w( 4) = v + x( 5) = a + y( 5) = a + z( 5) = -b + w( 5) = v + x( 6) = -a + y( 6) = a + z( 6) = -b + w( 6) = v + x( 7) = a + y( 7) = -a + z( 7) = -b + w( 7) = v + x( 8) = -a + y( 8) = -a + z( 8) = -b + w( 8) = v + x( 9) = a + y( 9) = b + z( 9) = a + w( 9) = v + x(10) = -a + y(10) = b + z(10) = a + w(10) = v + x(11) = a + y(11) = -b + z(11) = a + w(11) = v + x(12) = -a + y(12) = -b + z(12) = a + w(12) = v + x(13) = a + y(13) = b + z(13) = -a + w(13) = v + x(14) = -a + y(14) = b + z(14) = -a + w(14) = v + x(15) = a + y(15) = -b + z(15) = -a + w(15) = v + x(16) = -a + y(16) = -b + z(16) = -a + w(16) = v + x(17) = b + y(17) = a + z(17) = a + w(17) = v + x(18) = -b + y(18) = a + z(18) = a + w(18) = v + x(19) = b + y(19) = -a + z(19) = a + w(19) = v + x(20) = -b + y(20) = -a + z(20) = a + w(20) = v + x(21) = b + y(21) = a + z(21) = -a + w(21) = v + x(22) = -b + y(22) = a + z(22) = -a + w(22) = v + x(23) = b + y(23) = -a + z(23) = -a + w(23) = v + x(24) = -b + y(24) = -a + z(24) = -a + w(24) = v + num=num+24 + return +cvw + 5 continue + b=sqrt(1d0-a*a) + x( 1) = a + y( 1) = b + z( 1) = 0d0 + w( 1) = v + x( 2) = -a + y( 2) = b + z( 2) = 0d0 + w( 2) = v + x( 3) = a + y( 3) = -b + z( 3) = 0d0 + w( 3) = v + x( 4) = -a + y( 4) = -b + z( 4) = 0d0 + w( 4) = v + x( 5) = b + y( 5) = a + z( 5) = 0d0 + w( 5) = v + x( 6) = -b + y( 6) = a + z( 6) = 0d0 + w( 6) = v + x( 7) = b + y( 7) = -a + z( 7) = 0d0 + w( 7) = v + x( 8) = -b + y( 8) = -a + z( 8) = 0d0 + w( 8) = v + x( 9) = a + y( 9) = 0d0 + z( 9) = b + w( 9) = v + x(10) = -a + y(10) = 0d0 + z(10) = b + w(10) = v + x(11) = a + y(11) = 0d0 + z(11) = -b + w(11) = v + x(12) = -a + y(12) = 0d0 + z(12) = -b + w(12) = v + x(13) = b + y(13) = 0d0 + z(13) = a + w(13) = v + x(14) = -b + y(14) = 0d0 + z(14) = a + w(14) = v + x(15) = b + y(15) = 0d0 + z(15) = -a + w(15) = v + x(16) = -b + y(16) = 0d0 + z(16) = -a + w(16) = v + x(17) = 0d0 + y(17) = a + z(17) = b + w(17) = v + x(18) = 0d0 + y(18) = -a + z(18) = b + w(18) = v + x(19) = 0d0 + y(19) = a + z(19) = -b + w(19) = v + x(20) = 0d0 + y(20) = -a + z(20) = -b + w(20) = v + x(21) = 0d0 + y(21) = b + z(21) = a + w(21) = v + x(22) = 0d0 + y(22) = -b + z(22) = a + w(22) = v + x(23) = 0d0 + y(23) = b + z(23) = -a + w(23) = v + x(24) = 0d0 + y(24) = -b + z(24) = -a + w(24) = v + num=num+24 + return +cvw + 6 continue + c=sqrt(1d0 - a*a - b*b) + x( 1) = a + y( 1) = b + z( 1) = c + w( 1) = v + x( 2) = -a + y( 2) = b + z( 2) = c + w( 2) = v + x( 3) = a + y( 3) = -b + z( 3) = c + w( 3) = v + x( 4) = -a + y( 4) = -b + z( 4) = c + w( 4) = v + x( 5) = a + y( 5) = b + z( 5) = -c + w( 5) = v + x( 6) = -a + y( 6) = b + z( 6) = -c + w( 6) = v + x( 7) = a + y( 7) = -b + z( 7) = -c + w( 7) = v + x( 8) = -a + y( 8) = -b + z( 8) = -c + w( 8) = v + x( 9) = a + y( 9) = c + z( 9) = b + w( 9) = v + x(10) = -a + y(10) = c + z(10) = b + w(10) = v + x(11) = a + y(11) = -c + z(11) = b + w(11) = v + x(12) = -a + y(12) = -c + z(12) = b + w(12) = v + x(13) = a + y(13) = c + z(13) = -b + w(13) = v + x(14) = -a + y(14) = c + z(14) = -b + w(14) = v + x(15) = a + y(15) = -c + z(15) = -b + w(15) = v + x(16) = -a + y(16) = -c + z(16) = -b + w(16) = v + x(17) = b + y(17) = a + z(17) = c + w(17) = v + x(18) = -b + y(18) = a + z(18) = c + w(18) = v + x(19) = b + y(19) = -a + z(19) = c + w(19) = v + x(20) = -b + y(20) = -a + z(20) = c + w(20) = v + x(21) = b + y(21) = a + z(21) = -c + w(21) = v + x(22) = -b + y(22) = a + z(22) = -c + w(22) = v + x(23) = b + y(23) = -a + z(23) = -c + w(23) = v + x(24) = -b + y(24) = -a + z(24) = -c + w(24) = v + x(25) = b + y(25) = c + z(25) = a + w(25) = v + x(26) = -b + y(26) = c + z(26) = a + w(26) = v + x(27) = b + y(27) = -c + z(27) = a + w(27) = v + x(28) = -b + y(28) = -c + z(28) = a + w(28) = v + x(29) = b + y(29) = c + z(29) = -a + w(29) = v + x(30) = -b + y(30) = c + z(30) = -a + w(30) = v + x(31) = b + y(31) = -c + z(31) = -a + w(31) = v + x(32) = -b + y(32) = -c + z(32) = -a + w(32) = v + x(33) = c + y(33) = a + z(33) = b + w(33) = v + x(34) = -c + y(34) = a + z(34) = b + w(34) = v + x(35) = c + y(35) = -a + z(35) = b + w(35) = v + x(36) = -c + y(36) = -a + z(36) = b + w(36) = v + x(37) = c + y(37) = a + z(37) = -b + w(37) = v + x(38) = -c + y(38) = a + z(38) = -b + w(38) = v + x(39) = c + y(39) = -a + z(39) = -b + w(39) = v + x(40) = -c + y(40) = -a + z(40) = -b + w(40) = v + x(41) = c + y(41) = b + z(41) = a + w(41) = v + x(42) = -c + y(42) = b + z(42) = a + w(42) = v + x(43) = c + y(43) = -b + z(43) = a + w(43) = v + x(44) = -c + y(44) = -b + z(44) = a + w(44) = v + x(45) = c + y(45) = b + z(45) = -a + w(45) = v + x(46) = -c + y(46) = b + z(46) = -a + w(46) = v + x(47) = c + y(47) = -b + z(47) = -a + w(47) = v + x(48) = -c + y(48) = -b + z(48) = -a + w(48) = v + num=num+48 + return + end + SUBROUTINE LD0006(X,Y,Z,W,N) + DOUBLE PRECISION X( 6) + DOUBLE PRECISION Y( 6) + DOUBLE PRECISION Z( 6) + DOUBLE PRECISION W( 6) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 6-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.1666666666666667D+0 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0014(X,Y,Z,W,N) + DOUBLE PRECISION X( 14) + DOUBLE PRECISION Y( 14) + DOUBLE PRECISION Z( 14) + DOUBLE PRECISION W( 14) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 14-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.6666666666666667D-1 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.7500000000000000D-1 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0026(X,Y,Z,W,N) + DOUBLE PRECISION X( 26) + DOUBLE PRECISION Y( 26) + DOUBLE PRECISION Z( 26) + DOUBLE PRECISION W( 26) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 26-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.4761904761904762D-1 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.3809523809523810D-1 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.3214285714285714D-1 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0038(X,Y,Z,W,N) + DOUBLE PRECISION X( 38) + DOUBLE PRECISION Y( 38) + DOUBLE PRECISION Z( 38) + DOUBLE PRECISION W( 38) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 38-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.9523809523809524D-2 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.3214285714285714D-1 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4597008433809831D+0 + V=0.2857142857142857D-1 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0050(X,Y,Z,W,N) + DOUBLE PRECISION X( 50) + DOUBLE PRECISION Y( 50) + DOUBLE PRECISION Z( 50) + DOUBLE PRECISION W( 50) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 50-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.1269841269841270D-1 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.2257495590828924D-1 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.2109375000000000D-1 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3015113445777636D+0 + V=0.2017333553791887D-1 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0074(X,Y,Z,W,N) + DOUBLE PRECISION X( 74) + DOUBLE PRECISION Y( 74) + DOUBLE PRECISION Z( 74) + DOUBLE PRECISION W( 74) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 74-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.5130671797338464D-3 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.1660406956574204D-1 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=-0.2958603896103896D-1 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4803844614152614D+0 + V=0.2657620708215946D-1 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3207726489807764D+0 + V=0.1652217099371571D-1 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0086(X,Y,Z,W,N) + DOUBLE PRECISION X( 86) + DOUBLE PRECISION Y( 86) + DOUBLE PRECISION Z( 86) + DOUBLE PRECISION W( 86) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 86-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.1154401154401154D-1 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.1194390908585628D-1 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3696028464541502D+0 + V=0.1111055571060340D-1 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6943540066026664D+0 + V=0.1187650129453714D-1 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3742430390903412D+0 + V=0.1181230374690448D-1 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0110(X,Y,Z,W,N) + DOUBLE PRECISION X( 110) + DOUBLE PRECISION Y( 110) + DOUBLE PRECISION Z( 110) + DOUBLE PRECISION W( 110) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 110-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.3828270494937162D-2 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.9793737512487512D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1851156353447362D+0 + V=0.8211737283191111D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6904210483822922D+0 + V=0.9942814891178103D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3956894730559419D+0 + V=0.9595471336070963D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4783690288121502D+0 + V=0.9694996361663028D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0146(X,Y,Z,W,N) + DOUBLE PRECISION X( 146) + DOUBLE PRECISION Y( 146) + DOUBLE PRECISION Z( 146) + DOUBLE PRECISION W( 146) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 146-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.5996313688621381D-3 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.7372999718620756D-2 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.7210515360144488D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6764410400114264D+0 + V=0.7116355493117555D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4174961227965453D+0 + V=0.6753829486314477D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1574676672039082D+0 + V=0.7574394159054034D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1403553811713183D+0 + B=0.4493328323269557D+0 + V=0.6991087353303262D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0170(X,Y,Z,W,N) + DOUBLE PRECISION X( 170) + DOUBLE PRECISION Y( 170) + DOUBLE PRECISION Z( 170) + DOUBLE PRECISION W( 170) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 170-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.5544842902037365D-2 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.6071332770670752D-2 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.6383674773515093D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2551252621114134D+0 + V=0.5183387587747790D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6743601460362766D+0 + V=0.6317929009813725D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4318910696719410D+0 + V=0.6201670006589077D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2613931360335988D+0 + V=0.5477143385137348D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4990453161796037D+0 + B=0.1446630744325115D+0 + V=0.5968383987681156D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0194(X,Y,Z,W,N) + DOUBLE PRECISION X( 194) + DOUBLE PRECISION Y( 194) + DOUBLE PRECISION Z( 194) + DOUBLE PRECISION W( 194) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 194-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.1782340447244611D-2 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.5716905949977102D-2 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.5573383178848738D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6712973442695226D+0 + V=0.5608704082587997D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2892465627575439D+0 + V=0.5158237711805383D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4446933178717437D+0 + V=0.5518771467273614D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1299335447650067D+0 + V=0.4106777028169394D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3457702197611283D+0 + V=0.5051846064614808D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1590417105383530D+0 + B=0.8360360154824589D+0 + V=0.5530248916233094D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0230(X,Y,Z,W,N) + DOUBLE PRECISION X( 230) + DOUBLE PRECISION Y( 230) + DOUBLE PRECISION Z( 230) + DOUBLE PRECISION W( 230) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 230-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=-0.5522639919727325D-1 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.4450274607445226D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4492044687397611D+0 + V=0.4496841067921404D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2520419490210201D+0 + V=0.5049153450478750D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6981906658447242D+0 + V=0.3976408018051883D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6587405243460960D+0 + V=0.4401400650381014D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4038544050097660D-1 + V=0.1724544350544401D-1 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5823842309715585D+0 + V=0.4231083095357343D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3545877390518688D+0 + V=0.5198069864064399D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2272181808998187D+0 + B=0.4864661535886647D+0 + V=0.4695720972568883D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0266(X,Y,Z,W,N) + DOUBLE PRECISION X( 266) + DOUBLE PRECISION Y( 266) + DOUBLE PRECISION Z( 266) + DOUBLE PRECISION W( 266) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 266-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=-0.1313769127326952D-2 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=-0.2522728704859336D-2 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.4186853881700583D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7039373391585475D+0 + V=0.5315167977810885D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1012526248572414D+0 + V=0.4047142377086219D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4647448726420539D+0 + V=0.4112482394406990D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3277420654971629D+0 + V=0.3595584899758782D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6620338663699974D+0 + V=0.4256131351428158D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8506508083520399D+0 + V=0.4229582700647240D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3233484542692899D+0 + B=0.1153112011009701D+0 + V=0.4080914225780505D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2314790158712601D+0 + B=0.5244939240922365D+0 + V=0.4071467593830964D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0302(X,Y,Z,W,N) + DOUBLE PRECISION X( 302) + DOUBLE PRECISION Y( 302) + DOUBLE PRECISION Z( 302) + DOUBLE PRECISION W( 302) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 302-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.8545911725128148D-3 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.3599119285025571D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3515640345570105D+0 + V=0.3449788424305883D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6566329410219612D+0 + V=0.3604822601419882D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4729054132581005D+0 + V=0.3576729661743367D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9618308522614784D-1 + V=0.2352101413689164D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2219645236294178D+0 + V=0.3108953122413675D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7011766416089545D+0 + V=0.3650045807677255D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2644152887060663D+0 + V=0.2982344963171804D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5718955891878961D+0 + V=0.3600820932216460D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2510034751770465D+0 + B=0.8000727494073952D+0 + V=0.3571540554273387D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1233548532583327D+0 + B=0.4127724083168531D+0 + V=0.3392312205006170D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0350(X,Y,Z,W,N) + DOUBLE PRECISION X( 350) + DOUBLE PRECISION Y( 350) + DOUBLE PRECISION Z( 350) + DOUBLE PRECISION W( 350) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 350-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.3006796749453936D-2 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.3050627745650771D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7068965463912316D+0 + V=0.1621104600288991D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4794682625712025D+0 + V=0.3005701484901752D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1927533154878019D+0 + V=0.2990992529653774D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6930357961327123D+0 + V=0.2982170644107595D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3608302115520091D+0 + V=0.2721564237310992D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6498486161496169D+0 + V=0.3033513795811141D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1932945013230339D+0 + V=0.3007949555218533D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3800494919899303D+0 + V=0.2881964603055307D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2899558825499574D+0 + B=0.7934537856582316D+0 + V=0.2958357626535696D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9684121455103957D-1 + B=0.8280801506686862D+0 + V=0.3036020026407088D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1833434647041659D+0 + B=0.9074658265305127D+0 + V=0.2832187403926303D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0434(X,Y,Z,W,N) + DOUBLE PRECISION X( 434) + DOUBLE PRECISION Y( 434) + DOUBLE PRECISION Z( 434) + DOUBLE PRECISION W( 434) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 434-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.5265897968224436D-3 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.2548219972002607D-2 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.2512317418927307D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6909346307509111D+0 + V=0.2530403801186355D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1774836054609158D+0 + V=0.2014279020918528D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4914342637784746D+0 + V=0.2501725168402936D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6456664707424256D+0 + V=0.2513267174597564D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2861289010307638D+0 + V=0.2302694782227416D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7568084367178018D-1 + V=0.1462495621594614D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3927259763368002D+0 + V=0.2445373437312980D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8818132877794288D+0 + V=0.2417442375638981D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9776428111182649D+0 + V=0.1910951282179532D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2054823696403044D+0 + B=0.8689460322872412D+0 + V=0.2416930044324775D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5905157048925271D+0 + B=0.7999278543857286D+0 + V=0.2512236854563495D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5550152361076807D+0 + B=0.7717462626915901D+0 + V=0.2496644054553086D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9371809858553722D+0 + B=0.3344363145343455D+0 + V=0.2236607760437849D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0590(X,Y,Z,W,N) + DOUBLE PRECISION X( 590) + DOUBLE PRECISION Y( 590) + DOUBLE PRECISION Z( 590) + DOUBLE PRECISION W( 590) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 590-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.3095121295306187D-3 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.1852379698597489D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7040954938227469D+0 + V=0.1871790639277744D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6807744066455243D+0 + V=0.1858812585438317D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6372546939258752D+0 + V=0.1852028828296213D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5044419707800358D+0 + V=0.1846715956151242D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4215761784010967D+0 + V=0.1818471778162769D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3317920736472123D+0 + V=0.1749564657281154D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2384736701421887D+0 + V=0.1617210647254411D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1459036449157763D+0 + V=0.1384737234851692D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6095034115507196D-1 + V=0.9764331165051050D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6116843442009876D+0 + V=0.1857161196774078D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3964755348199858D+0 + V=0.1705153996395864D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1724782009907724D+0 + V=0.1300321685886048D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5610263808622060D+0 + B=0.3518280927733519D+0 + V=0.1842866472905286D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4742392842551980D+0 + B=0.2634716655937950D+0 + V=0.1802658934377451D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5984126497885380D+0 + B=0.1816640840360209D+0 + V=0.1849830560443660D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3791035407695563D+0 + B=0.1720795225656878D+0 + V=0.1713904507106709D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2778673190586244D+0 + B=0.8213021581932511D-1 + V=0.1555213603396808D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5033564271075117D+0 + B=0.8999205842074875D-1 + V=0.1802239128008525D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0770(X,Y,Z,W,N) + DOUBLE PRECISION X( 770) + DOUBLE PRECISION Y( 770) + DOUBLE PRECISION Z( 770) + DOUBLE PRECISION W( 770) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 770-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.2192942088181184D-3 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.1436433617319080D-2 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.1421940344335877D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5087204410502360D-1 + V=0.6798123511050502D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1228198790178831D+0 + V=0.9913184235294912D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2026890814408786D+0 + V=0.1180207833238949D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2847745156464294D+0 + V=0.1296599602080921D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3656719078978026D+0 + V=0.1365871427428316D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4428264886713469D+0 + V=0.1402988604775325D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5140619627249735D+0 + V=0.1418645563595609D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6306401219166803D+0 + V=0.1421376741851662D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6716883332022612D+0 + V=0.1423996475490962D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6979792685336881D+0 + V=0.1431554042178567D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1446865674195309D+0 + V=0.9254401499865368D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3390263475411216D+0 + V=0.1250239995053509D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5335804651263506D+0 + V=0.1394365843329230D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6944024393349413D-1 + B=0.2355187894242326D+0 + V=0.1127089094671749D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2269004109529460D+0 + B=0.4102182474045730D+0 + V=0.1345753760910670D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8025574607775339D-1 + B=0.6214302417481605D+0 + V=0.1424957283316783D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1467999527896572D+0 + B=0.3245284345717394D+0 + V=0.1261523341237750D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1571507769824727D+0 + B=0.5224482189696630D+0 + V=0.1392547106052696D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2365702993157246D+0 + B=0.6017546634089558D+0 + V=0.1418761677877656D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7714815866765732D-1 + B=0.4346575516141163D+0 + V=0.1338366684479554D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3062936666210730D+0 + B=0.4908826589037616D+0 + V=0.1393700862676131D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3822477379524787D+0 + B=0.5648768149099500D+0 + V=0.1415914757466932D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD0974(X,Y,Z,W,N) + DOUBLE PRECISION X( 974) + DOUBLE PRECISION Y( 974) + DOUBLE PRECISION Z( 974) + DOUBLE PRECISION W( 974) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 974-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.1438294190527431D-3 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.1125772288287004D-2 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4292963545341347D-1 + V=0.4948029341949241D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1051426854086404D+0 + V=0.7357990109125470D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1750024867623087D+0 + V=0.8889132771304384D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2477653379650257D+0 + V=0.9888347838921435D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3206567123955957D+0 + V=0.1053299681709471D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3916520749849983D+0 + V=0.1092778807014578D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4590825874187624D+0 + V=0.1114389394063227D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5214563888415861D+0 + V=0.1123724788051555D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6253170244654199D+0 + V=0.1125239325243814D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6637926744523170D+0 + V=0.1126153271815905D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6910410398498301D+0 + V=0.1130286931123841D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7052907007457760D+0 + V=0.1134986534363955D-2 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1236686762657990D+0 + V=0.6823367927109931D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2940777114468387D+0 + V=0.9454158160447096D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4697753849207649D+0 + V=0.1074429975385679D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6334563241139567D+0 + V=0.1129300086569132D-2 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5974048614181342D-1 + B=0.2029128752777523D+0 + V=0.8436884500901954D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1375760408473636D+0 + B=0.4602621942484054D+0 + V=0.1075255720448885D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3391016526336286D+0 + B=0.5030673999662036D+0 + V=0.1108577236864462D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1271675191439820D+0 + B=0.2817606422442134D+0 + V=0.9566475323783357D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2693120740413512D+0 + B=0.4331561291720157D+0 + V=0.1080663250717391D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1419786452601918D+0 + B=0.6256167358580814D+0 + V=0.1126797131196295D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6709284600738255D-1 + B=0.3798395216859157D+0 + V=0.1022568715358061D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7057738183256172D-1 + B=0.5517505421423520D+0 + V=0.1108960267713108D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2783888477882155D+0 + B=0.6029619156159187D+0 + V=0.1122790653435766D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1979578938917407D+0 + B=0.3589606329589096D+0 + V=0.1032401847117460D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2087307061103274D+0 + B=0.5348666438135476D+0 + V=0.1107249382283854D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4055122137872836D+0 + B=0.5674997546074373D+0 + V=0.1121780048519972D-2 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD1202(X,Y,Z,W,N) + DOUBLE PRECISION X(1202) + DOUBLE PRECISION Y(1202) + DOUBLE PRECISION Z(1202) + DOUBLE PRECISION W(1202) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 1202-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.1105189233267572D-3 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.9205232738090741D-3 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.9133159786443561D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3712636449657089D-1 + V=0.3690421898017899D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9140060412262223D-1 + V=0.5603990928680660D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1531077852469906D+0 + V=0.6865297629282609D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2180928891660612D+0 + V=0.7720338551145630D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2839874532200175D+0 + V=0.8301545958894795D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3491177600963764D+0 + V=0.8686692550179628D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4121431461444309D+0 + V=0.8927076285846890D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4718993627149127D+0 + V=0.9060820238568219D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5273145452842337D+0 + V=0.9119777254940867D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6209475332444019D+0 + V=0.9128720138604181D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6569722711857291D+0 + V=0.9130714935691735D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6841788309070143D+0 + V=0.9152873784554116D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7012604330123631D+0 + V=0.9187436274321654D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1072382215478166D+0 + V=0.5176977312965694D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2582068959496968D+0 + V=0.7331143682101417D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4172752955306717D+0 + V=0.8463232836379928D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5700366911792503D+0 + V=0.9031122694253992D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9827986018263947D+0 + B=0.1771774022615325D+0 + V=0.6485778453163257D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9624249230326228D+0 + B=0.2475716463426288D+0 + V=0.7435030910982369D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9402007994128811D+0 + B=0.3354616289066489D+0 + V=0.7998527891839054D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9320822040143202D+0 + B=0.3173615246611977D+0 + V=0.8101731497468018D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9043674199393299D+0 + B=0.4090268427085357D+0 + V=0.8483389574594331D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8912407560074747D+0 + B=0.3854291150669224D+0 + V=0.8556299257311812D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8676435628462708D+0 + B=0.4932221184851285D+0 + V=0.8803208679738260D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8581979986041619D+0 + B=0.4785320675922435D+0 + V=0.8811048182425720D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8396753624049856D+0 + B=0.4507422593157064D+0 + V=0.8850282341265444D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8165288564022188D+0 + B=0.5632123020762100D+0 + V=0.9021342299040653D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8015469370783529D+0 + B=0.5434303569693900D+0 + V=0.9010091677105086D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7773563069070351D+0 + B=0.5123518486419871D+0 + V=0.9022692938426915D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7661621213900394D+0 + B=0.6394279634749102D+0 + V=0.9158016174693465D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7553584143533510D+0 + B=0.6269805509024392D+0 + V=0.9131578003189435D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7344305757559503D+0 + B=0.6031161693096310D+0 + V=0.9107813579482705D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7043837184021765D+0 + B=0.5693702498468441D+0 + V=0.9105760258970126D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD1454(X,Y,Z,W,N) + DOUBLE PRECISION X(1454) + DOUBLE PRECISION Y(1454) + DOUBLE PRECISION Z(1454) + DOUBLE PRECISION W(1454) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 1454-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.7777160743261247D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.7557646413004701D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3229290663413854D-1 + V=0.2841633806090617D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8036733271462222D-1 + V=0.4374419127053555D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1354289960531653D+0 + V=0.5417174740872172D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1938963861114426D+0 + V=0.6148000891358593D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2537343715011275D+0 + V=0.6664394485800705D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3135251434752570D+0 + V=0.7025039356923220D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3721558339375338D+0 + V=0.7268511789249627D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4286809575195696D+0 + V=0.7422637534208629D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4822510128282994D+0 + V=0.7509545035841214D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5320679333566263D+0 + V=0.7548535057718401D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6172998195394274D+0 + V=0.7554088969774001D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6510679849127481D+0 + V=0.7553147174442808D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6777315251687360D+0 + V=0.7564767653292297D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6963109410648741D+0 + V=0.7587991808518730D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7058935009831749D+0 + V=0.7608261832033027D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9955546194091857D+0 + V=0.4021680447874916D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9734115901794209D+0 + V=0.5804871793945964D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9275693732388626D+0 + V=0.6792151955945159D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8568022422795103D+0 + V=0.7336741211286294D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7623495553719372D+0 + V=0.7581866300989608D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5707522908892223D+0 + B=0.4387028039889501D+0 + V=0.7538257859800743D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5196463388403083D+0 + B=0.3858908414762617D+0 + V=0.7483517247053123D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4646337531215351D+0 + B=0.3301937372343854D+0 + V=0.7371763661112059D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4063901697557691D+0 + B=0.2725423573563777D+0 + V=0.7183448895756934D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3456329466643087D+0 + B=0.2139510237495250D+0 + V=0.6895815529822191D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2831395121050332D+0 + B=0.1555922309786647D+0 + V=0.6480105801792886D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2197682022925330D+0 + B=0.9892878979686097D-1 + V=0.5897558896594636D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1564696098650355D+0 + B=0.4598642910675510D-1 + V=0.5095708849247346D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6027356673721295D+0 + B=0.3376625140173426D+0 + V=0.7536906428909755D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5496032320255096D+0 + B=0.2822301309727988D+0 + V=0.7472505965575118D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4921707755234567D+0 + B=0.2248632342592540D+0 + V=0.7343017132279698D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4309422998598483D+0 + B=0.1666224723456479D+0 + V=0.7130871582177445D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3664108182313672D+0 + B=0.1086964901822169D+0 + V=0.6817022032112776D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2990189057758436D+0 + B=0.5251989784120085D-1 + V=0.6380941145604121D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6268724013144998D+0 + B=0.2297523657550023D+0 + V=0.7550381377920310D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5707324144834607D+0 + B=0.1723080607093800D+0 + V=0.7478646640144802D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5096360901960365D+0 + B=0.1140238465390513D+0 + V=0.7335918720601220D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4438729938312456D+0 + B=0.5611522095882537D-1 + V=0.7110120527658118D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6419978471082389D+0 + B=0.1164174423140873D+0 + V=0.7571363978689501D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5817218061802611D+0 + B=0.5797589531445219D-1 + V=0.7489908329079234D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD1730(X,Y,Z,W,N) + DOUBLE PRECISION X(1730) + DOUBLE PRECISION Y(1730) + DOUBLE PRECISION Z(1730) + DOUBLE PRECISION W(1730) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 1730-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.6309049437420976D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.6398287705571748D-3 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.6357185073530720D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2860923126194662D-1 + V=0.2221207162188168D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7142556767711522D-1 + V=0.3475784022286848D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1209199540995559D+0 + V=0.4350742443589804D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1738673106594379D+0 + V=0.4978569136522127D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2284645438467734D+0 + V=0.5435036221998053D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2834807671701512D+0 + V=0.5765913388219542D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3379680145467339D+0 + V=0.6001200359226003D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3911355454819537D+0 + V=0.6162178172717512D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4422860353001403D+0 + V=0.6265218152438485D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4907781568726057D+0 + V=0.6323987160974212D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5360006153211468D+0 + V=0.6350767851540569D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6142105973596603D+0 + V=0.6354362775297107D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6459300387977504D+0 + V=0.6352302462706235D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6718056125089225D+0 + V=0.6358117881417972D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6910888533186254D+0 + V=0.6373101590310117D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7030467416823252D+0 + V=0.6390428961368665D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8354951166354646D-1 + V=0.3186913449946576D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2050143009099486D+0 + V=0.4678028558591711D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3370208290706637D+0 + V=0.5538829697598626D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4689051484233963D+0 + V=0.6044475907190476D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5939400424557334D+0 + V=0.6313575103509012D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1394983311832261D+0 + B=0.4097581162050343D-1 + V=0.4078626431855630D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1967999180485014D+0 + B=0.8851987391293348D-1 + V=0.4759933057812725D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2546183732548967D+0 + B=0.1397680182969819D+0 + V=0.5268151186413440D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3121281074713875D+0 + B=0.1929452542226526D+0 + V=0.5643048560507316D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3685981078502492D+0 + B=0.2467898337061562D+0 + V=0.5914501076613073D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4233760321547856D+0 + B=0.3003104124785409D+0 + V=0.6104561257874195D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4758671236059246D+0 + B=0.3526684328175033D+0 + V=0.6230252860707806D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5255178579796463D+0 + B=0.4031134861145713D+0 + V=0.6305618761760796D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5718025633734589D+0 + B=0.4509426448342351D+0 + V=0.6343092767597889D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2686927772723415D+0 + B=0.4711322502423248D-1 + V=0.5176268945737826D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3306006819904809D+0 + B=0.9784487303942695D-1 + V=0.5564840313313692D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3904906850594983D+0 + B=0.1505395810025273D+0 + V=0.5856426671038980D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4479957951904390D+0 + B=0.2039728156296050D+0 + V=0.6066386925777091D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5027076848919780D+0 + B=0.2571529941121107D+0 + V=0.6208824962234458D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5542087392260217D+0 + B=0.3092191375815670D+0 + V=0.6296314297822907D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6020850887375187D+0 + B=0.3593807506130276D+0 + V=0.6340423756791859D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4019851409179594D+0 + B=0.5063389934378671D-1 + V=0.5829627677107342D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4635614567449800D+0 + B=0.1032422269160612D+0 + V=0.6048693376081110D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5215860931591575D+0 + B=0.1566322094006254D+0 + V=0.6202362317732461D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5758202499099271D+0 + B=0.2098082827491099D+0 + V=0.6299005328403779D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6259893683876795D+0 + B=0.2618824114553391D+0 + V=0.6347722390609353D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5313795124811891D+0 + B=0.5263245019338556D-1 + V=0.6203778981238834D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5893317955931995D+0 + B=0.1061059730982005D+0 + V=0.6308414671239979D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6426246321215801D+0 + B=0.1594171564034221D+0 + V=0.6362706466959498D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6511904367376113D+0 + B=0.5354789536565540D-1 + V=0.6375414170333233D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD2030(X,Y,Z,W,N) + DOUBLE PRECISION X(2030) + DOUBLE PRECISION Y(2030) + DOUBLE PRECISION Z(2030) + DOUBLE PRECISION W(2030) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 2030-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.4656031899197431D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.5421549195295507D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2540835336814348D-1 + V=0.1778522133346553D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6399322800504915D-1 + V=0.2811325405682796D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1088269469804125D+0 + V=0.3548896312631459D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1570670798818287D+0 + V=0.4090310897173364D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2071163932282514D+0 + V=0.4493286134169965D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2578914044450844D+0 + V=0.4793728447962723D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3085687558169623D+0 + V=0.5015415319164265D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3584719706267024D+0 + V=0.5175127372677937D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4070135594428709D+0 + V=0.5285522262081019D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4536618626222638D+0 + V=0.5356832703713962D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4979195686463577D+0 + V=0.5397914736175170D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5393075111126999D+0 + V=0.5416899441599930D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6115617676843916D+0 + V=0.5419308476889938D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6414308435160159D+0 + V=0.5416936902030596D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6664099412721607D+0 + V=0.5419544338703164D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6859161771214913D+0 + V=0.5428983656630975D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6993625593503890D+0 + V=0.5442286500098193D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7062393387719380D+0 + V=0.5452250345057301D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7479028168349763D-1 + V=0.2568002497728530D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1848951153969366D+0 + V=0.3827211700292145D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3059529066581305D+0 + V=0.4579491561917824D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4285556101021362D+0 + V=0.5042003969083574D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5468758653496526D+0 + V=0.5312708889976025D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6565821978343439D+0 + V=0.5438401790747117D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1253901572367117D+0 + B=0.3681917226439641D-1 + V=0.3316041873197344D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1775721510383941D+0 + B=0.7982487607213301D-1 + V=0.3899113567153771D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2305693358216114D+0 + B=0.1264640966592335D+0 + V=0.4343343327201309D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2836502845992063D+0 + B=0.1751585683418957D+0 + V=0.4679415262318919D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3361794746232590D+0 + B=0.2247995907632670D+0 + V=0.4930847981631031D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3875979172264824D+0 + B=0.2745299257422246D+0 + V=0.5115031867540091D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4374019316999074D+0 + B=0.3236373482441118D+0 + V=0.5245217148457367D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4851275843340022D+0 + B=0.3714967859436741D+0 + V=0.5332041499895321D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5303391803806868D+0 + B=0.4175353646321745D+0 + V=0.5384583126021542D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5726197380596287D+0 + B=0.4612084406355461D+0 + V=0.5411067210798852D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2431520732564863D+0 + B=0.4258040133043952D-1 + V=0.4259797391468714D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3002096800895869D+0 + B=0.8869424306722721D-1 + V=0.4604931368460021D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3558554457457432D+0 + B=0.1368811706510655D+0 + V=0.4871814878255202D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4097782537048887D+0 + B=0.1860739985015033D+0 + V=0.5072242910074885D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4616337666067458D+0 + B=0.2354235077395853D+0 + V=0.5217069845235350D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5110707008417874D+0 + B=0.2842074921347011D+0 + V=0.5315785966280310D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5577415286163795D+0 + B=0.3317784414984102D+0 + V=0.5376833708758905D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6013060431366950D+0 + B=0.3775299002040700D+0 + V=0.5408032092069521D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3661596767261781D+0 + B=0.4599367887164592D-1 + V=0.4842744917904866D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4237633153506581D+0 + B=0.9404893773654421D-1 + V=0.5048926076188130D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4786328454658452D+0 + B=0.1431377109091971D+0 + V=0.5202607980478373D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5305702076789774D+0 + B=0.1924186388843570D+0 + V=0.5309932388325743D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5793436224231788D+0 + B=0.2411590944775190D+0 + V=0.5377419770895208D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6247069017094747D+0 + B=0.2886871491583605D+0 + V=0.5411696331677717D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4874315552535204D+0 + B=0.4804978774953206D-1 + V=0.5197996293282420D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5427337322059053D+0 + B=0.9716857199366665D-1 + V=0.5311120836622945D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5943493747246700D+0 + B=0.1465205839795055D+0 + V=0.5384309319956951D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6421314033564943D+0 + B=0.1953579449803574D+0 + V=0.5421859504051886D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6020628374713980D+0 + B=0.4916375015738108D-1 + V=0.5390948355046314D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6529222529856881D+0 + B=0.9861621540127005D-1 + V=0.5433312705027845D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD2354(X,Y,Z,W,N) + DOUBLE PRECISION X(2354) + DOUBLE PRECISION Y(2354) + DOUBLE PRECISION Z(2354) + DOUBLE PRECISION W(2354) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 2354-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.3922616270665292D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.4703831750854424D-3 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.4678202801282136D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2290024646530589D-1 + V=0.1437832228979900D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5779086652271284D-1 + V=0.2303572493577644D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9863103576375984D-1 + V=0.2933110752447454D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1428155792982185D+0 + V=0.3402905998359838D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1888978116601463D+0 + V=0.3759138466870372D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2359091682970210D+0 + V=0.4030638447899798D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2831228833706171D+0 + V=0.4236591432242211D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3299495857966693D+0 + V=0.4390522656946746D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3758840802660796D+0 + V=0.4502523466626247D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4204751831009480D+0 + V=0.4580577727783541D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4633068518751051D+0 + V=0.4631391616615899D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5039849474507313D+0 + V=0.4660928953698676D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5421265793440747D+0 + V=0.4674751807936953D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6092660230557310D+0 + V=0.4676414903932920D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6374654204984869D+0 + V=0.4674086492347870D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6615136472609892D+0 + V=0.4674928539483207D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6809487285958127D+0 + V=0.4680748979686447D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6952980021665196D+0 + V=0.4690449806389040D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7041245497695400D+0 + V=0.4699877075860818D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6744033088306065D-1 + V=0.2099942281069176D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1678684485334166D+0 + V=0.3172269150712804D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2793559049539613D+0 + V=0.3832051358546523D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3935264218057639D+0 + V=0.4252193818146985D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5052629268232558D+0 + V=0.4513807963755000D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6107905315437531D+0 + V=0.4657797469114178D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1135081039843524D+0 + B=0.3331954884662588D-1 + V=0.2733362800522836D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1612866626099378D+0 + B=0.7247167465436538D-1 + V=0.3235485368463559D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2100786550168205D+0 + B=0.1151539110849745D+0 + V=0.3624908726013453D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2592282009459942D+0 + B=0.1599491097143677D+0 + V=0.3925540070712828D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3081740561320203D+0 + B=0.2058699956028027D+0 + V=0.4156129781116235D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3564289781578164D+0 + B=0.2521624953502911D+0 + V=0.4330644984623263D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4035587288240703D+0 + B=0.2982090785797674D+0 + V=0.4459677725921312D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4491671196373903D+0 + B=0.3434762087235733D+0 + V=0.4551593004456795D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4928854782917489D+0 + B=0.3874831357203437D+0 + V=0.4613341462749918D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5343646791958988D+0 + B=0.4297814821746926D+0 + V=0.4651019618269806D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5732683216530990D+0 + B=0.4699402260943537D+0 + V=0.4670249536100625D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2214131583218986D+0 + B=0.3873602040643895D-1 + V=0.3549555576441708D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2741796504750071D+0 + B=0.8089496256902013D-1 + V=0.3856108245249010D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3259797439149485D+0 + B=0.1251732177620872D+0 + V=0.4098622845756882D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3765441148826891D+0 + B=0.1706260286403185D+0 + V=0.4286328604268950D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4255773574530558D+0 + B=0.2165115147300408D+0 + V=0.4427802198993945D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4727795117058430D+0 + B=0.2622089812225259D+0 + V=0.4530473511488561D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5178546895819012D+0 + B=0.3071721431296201D+0 + V=0.4600805475703138D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5605141192097460D+0 + B=0.3508998998801138D+0 + V=0.4644599059958017D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6004763319352512D+0 + B=0.3929160876166931D+0 + V=0.4667274455712508D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3352842634946949D+0 + B=0.4202563457288019D-1 + V=0.4069360518020356D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3891971629814670D+0 + B=0.8614309758870850D-1 + V=0.4260442819919195D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4409875565542281D+0 + B=0.1314500879380001D+0 + V=0.4408678508029063D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4904893058592484D+0 + B=0.1772189657383859D+0 + V=0.4518748115548597D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5375056138769549D+0 + B=0.2228277110050294D+0 + V=0.4595564875375116D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5818255708669969D+0 + B=0.2677179935014386D+0 + V=0.4643988774315846D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6232334858144959D+0 + B=0.3113675035544165D+0 + V=0.4668827491646946D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4489485354492058D+0 + B=0.4409162378368174D-1 + V=0.4400541823741973D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5015136875933150D+0 + B=0.8939009917748489D-1 + V=0.4514512890193797D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5511300550512623D+0 + B=0.1351806029383365D+0 + V=0.4596198627347549D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5976720409858000D+0 + B=0.1808370355053196D+0 + V=0.4648659016801781D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6409956378989354D+0 + B=0.2257852192301602D+0 + V=0.4675502017157673D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5581222330827514D+0 + B=0.4532173421637160D-1 + V=0.4598494476455523D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6074705984161695D+0 + B=0.9117488031840314D-1 + V=0.4654916955152048D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6532272537379033D+0 + B=0.1369294213140155D+0 + V=0.4684709779505137D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6594761494500487D+0 + B=0.4589901487275583D-1 + V=0.4691445539106986D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD2702(X,Y,Z,W,N) + DOUBLE PRECISION X(2702) + DOUBLE PRECISION Y(2702) + DOUBLE PRECISION Z(2702) + DOUBLE PRECISION W(2702) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 2702-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.2998675149888161D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.4077860529495355D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2065562538818703D-1 + V=0.1185349192520667D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5250918173022379D-1 + V=0.1913408643425751D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8993480082038376D-1 + V=0.2452886577209897D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1306023924436019D+0 + V=0.2862408183288702D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1732060388531418D+0 + V=0.3178032258257357D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2168727084820249D+0 + V=0.3422945667633690D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2609528309173586D+0 + V=0.3612790520235922D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3049252927938952D+0 + V=0.3758638229818521D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3483484138084404D+0 + V=0.3868711798859953D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3908321549106406D+0 + V=0.3949429933189938D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4320210071894814D+0 + V=0.4006068107541156D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4715824795890053D+0 + V=0.4043192149672723D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5091984794078453D+0 + V=0.4064947495808078D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5445580145650803D+0 + V=0.4075245619813152D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6072575796841768D+0 + V=0.4076423540893566D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6339484505755803D+0 + V=0.4074280862251555D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6570718257486958D+0 + V=0.4074163756012244D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6762557330090709D+0 + V=0.4077647795071246D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6911161696923790D+0 + V=0.4084517552782530D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7012841911659961D+0 + V=0.4092468459224052D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7064559272410020D+0 + V=0.4097872687240906D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6123554989894765D-1 + V=0.1738986811745028D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1533070348312393D+0 + V=0.2659616045280191D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2563902605244206D+0 + V=0.3240596008171533D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3629346991663361D+0 + V=0.3621195964432943D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4683949968987538D+0 + V=0.3868838330760539D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5694479240657952D+0 + V=0.4018911532693111D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6634465430993955D+0 + V=0.4089929432983252D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1033958573552305D+0 + B=0.3034544009063584D-1 + V=0.2279907527706409D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1473521412414395D+0 + B=0.6618803044247135D-1 + V=0.2715205490578897D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1924552158705967D+0 + B=0.1054431128987715D+0 + V=0.3057917896703976D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2381094362890328D+0 + B=0.1468263551238858D+0 + V=0.3326913052452555D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2838121707936760D+0 + B=0.1894486108187886D+0 + V=0.3537334711890037D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3291323133373415D+0 + B=0.2326374238761579D+0 + V=0.3700567500783129D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3736896978741460D+0 + B=0.2758485808485768D+0 + V=0.3825245372589122D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4171406040760013D+0 + B=0.3186179331996921D+0 + V=0.3918125171518296D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4591677985256915D+0 + B=0.3605329796303794D+0 + V=0.3984720419937579D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4994733831718418D+0 + B=0.4012147253586509D+0 + V=0.4029746003338211D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5377731830445096D+0 + B=0.4403050025570692D+0 + V=0.4057428632156627D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5737917830001331D+0 + B=0.4774565904277483D+0 + V=0.4071719274114857D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2027323586271389D+0 + B=0.3544122504976147D-1 + V=0.2990236950664119D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2516942375187273D+0 + B=0.7418304388646328D-1 + V=0.3262951734212878D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3000227995257181D+0 + B=0.1150502745727186D+0 + V=0.3482634608242413D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3474806691046342D+0 + B=0.1571963371209364D+0 + V=0.3656596681700892D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3938103180359209D+0 + B=0.1999631877247100D+0 + V=0.3791740467794218D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4387519590455703D+0 + B=0.2428073457846535D+0 + V=0.3894034450156905D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4820503960077787D+0 + B=0.2852575132906155D+0 + V=0.3968600245508371D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5234573778475101D+0 + B=0.3268884208674639D+0 + V=0.4019931351420050D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5627318647235282D+0 + B=0.3673033321675939D+0 + V=0.4052108801278599D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5996390607156954D+0 + B=0.4061211551830290D+0 + V=0.4068978613940934D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3084780753791947D+0 + B=0.3860125523100059D-1 + V=0.3454275351319704D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3589988275920223D+0 + B=0.7928938987104867D-1 + V=0.3629963537007920D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4078628415881973D+0 + B=0.1212614643030087D+0 + V=0.3770187233889873D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4549287258889735D+0 + B=0.1638770827382693D+0 + V=0.3878608613694378D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5000278512957279D+0 + B=0.2065965798260176D+0 + V=0.3959065270221274D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5429785044928199D+0 + B=0.2489436378852235D+0 + V=0.4015286975463570D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5835939850491711D+0 + B=0.2904811368946891D+0 + V=0.4050866785614717D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6216870353444856D+0 + B=0.3307941957666609D+0 + V=0.4069320185051913D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4151104662709091D+0 + B=0.4064829146052554D-1 + V=0.3760120964062763D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4649804275009218D+0 + B=0.8258424547294755D-1 + V=0.3870969564418064D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5124695757009662D+0 + B=0.1251841962027289D+0 + V=0.3955287790534055D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5574711100606224D+0 + B=0.1679107505976331D+0 + V=0.4015361911302668D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5998597333287227D+0 + B=0.2102805057358715D+0 + V=0.4053836986719548D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6395007148516600D+0 + B=0.2518418087774107D+0 + V=0.4073578673299117D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5188456224746252D+0 + B=0.4194321676077518D-1 + V=0.3954628379231406D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5664190707942778D+0 + B=0.8457661551921499D-1 + V=0.4017645508847530D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6110464353283153D+0 + B=0.1273652932519396D+0 + V=0.4059030348651293D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6526430302051563D+0 + B=0.1698173239076354D+0 + V=0.4080565809484880D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6167551880377548D+0 + B=0.4266398851548864D-1 + V=0.4063018753664651D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6607195418355383D+0 + B=0.8551925814238349D-1 + V=0.4087191292799671D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD3074(X,Y,Z,W,N) + DOUBLE PRECISION X(3074) + DOUBLE PRECISION Y(3074) + DOUBLE PRECISION Z(3074) + DOUBLE PRECISION W(3074) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 3074-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.2599095953754734D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.3603134089687541D-3 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.3586067974412447D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1886108518723392D-1 + V=0.9831528474385880D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4800217244625303D-1 + V=0.1605023107954450D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8244922058397242D-1 + V=0.2072200131464099D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1200408362484023D+0 + V=0.2431297618814187D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1595773530809965D+0 + V=0.2711819064496707D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2002635973434064D+0 + V=0.2932762038321116D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2415127590139982D+0 + V=0.3107032514197368D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2828584158458477D+0 + V=0.3243808058921213D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3239091015338138D+0 + V=0.3349899091374030D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3643225097962194D+0 + V=0.3430580688505218D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4037897083691802D+0 + V=0.3490124109290343D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4420247515194127D+0 + V=0.3532148948561955D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4787572538464938D+0 + V=0.3559862669062833D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5137265251275234D+0 + V=0.3576224317551411D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5466764056654611D+0 + V=0.3584050533086076D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6054859420813535D+0 + V=0.3584903581373224D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6308106701764562D+0 + V=0.3582991879040586D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6530369230179584D+0 + V=0.3582371187963125D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6718609524611158D+0 + V=0.3584353631122350D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6869676499894013D+0 + V=0.3589120166517785D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6980467077240748D+0 + V=0.3595445704531601D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7048241721250522D+0 + V=0.3600943557111074D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5591105222058232D-1 + V=0.1456447096742039D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1407384078513916D+0 + V=0.2252370188283782D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2364035438976309D+0 + V=0.2766135443474897D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3360602737818170D+0 + V=0.3110729491500851D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4356292630054665D+0 + V=0.3342506712303391D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5321569415256174D+0 + V=0.3491981834026860D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6232956305040554D+0 + V=0.3576003604348932D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9469870086838469D-1 + B=0.2778748387309470D-1 + V=0.1921921305788564D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1353170300568141D+0 + B=0.6076569878628364D-1 + V=0.2301458216495632D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1771679481726077D+0 + B=0.9703072762711040D-1 + V=0.2604248549522893D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2197066664231751D+0 + B=0.1354112458524762D+0 + V=0.2845275425870697D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2624783557374927D+0 + B=0.1750996479744100D+0 + V=0.3036870897974840D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3050969521214442D+0 + B=0.2154896907449802D+0 + V=0.3188414832298066D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3472252637196021D+0 + B=0.2560954625740152D+0 + V=0.3307046414722089D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3885610219026360D+0 + B=0.2965070050624096D+0 + V=0.3398330969031360D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4288273776062765D+0 + B=0.3363641488734497D+0 + V=0.3466757899705373D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4677662471302948D+0 + B=0.3753400029836788D+0 + V=0.3516095923230054D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5051333589553359D+0 + B=0.4131297522144286D+0 + V=0.3549645184048486D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5406942145810492D+0 + B=0.4494423776081795D+0 + V=0.3570415969441392D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5742204122576457D+0 + B=0.4839938958841502D+0 + V=0.3581251798496118D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1865407027225188D+0 + B=0.3259144851070796D-1 + V=0.2543491329913348D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2321186453689432D+0 + B=0.6835679505297343D-1 + V=0.2786711051330776D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2773159142523882D+0 + B=0.1062284864451989D+0 + V=0.2985552361083679D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3219200192237254D+0 + B=0.1454404409323047D+0 + V=0.3145867929154039D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3657032593944029D+0 + B=0.1854018282582510D+0 + V=0.3273290662067609D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4084376778363622D+0 + B=0.2256297412014750D+0 + V=0.3372705511943501D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4499004945751427D+0 + B=0.2657104425000896D+0 + V=0.3448274437851510D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4898758141326335D+0 + B=0.3052755487631557D+0 + V=0.3503592783048583D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5281547442266309D+0 + B=0.3439863920645423D+0 + V=0.3541854792663162D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5645346989813992D+0 + B=0.3815229456121914D+0 + V=0.3565995517909428D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5988181252159848D+0 + B=0.4175752420966734D+0 + V=0.3578802078302898D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2850425424471603D+0 + B=0.3562149509862536D-1 + V=0.2958644592860982D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3324619433027876D+0 + B=0.7330318886871096D-1 + V=0.3119548129116835D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3785848333076282D+0 + B=0.1123226296008472D+0 + V=0.3250745225005984D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4232891028562115D+0 + B=0.1521084193337708D+0 + V=0.3355153415935208D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4664287050829722D+0 + B=0.1921844459223610D+0 + V=0.3435847568549328D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5078458493735726D+0 + B=0.2321360989678303D+0 + V=0.3495786831622488D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5473779816204180D+0 + B=0.2715886486360520D+0 + V=0.3537767805534621D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5848617133811376D+0 + B=0.3101924707571355D+0 + V=0.3564459815421428D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6201348281584888D+0 + B=0.3476121052890973D+0 + V=0.3578464061225468D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3852191185387871D+0 + B=0.3763224880035108D-1 + V=0.3239748762836212D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4325025061073423D+0 + B=0.7659581935637135D-1 + V=0.3345491784174287D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4778486229734490D+0 + B=0.1163381306083900D+0 + V=0.3429126177301782D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5211663693009000D+0 + B=0.1563890598752899D+0 + V=0.3492420343097421D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5623469504853703D+0 + B=0.1963320810149200D+0 + V=0.3537399050235257D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6012718188659246D+0 + B=0.2357847407258738D+0 + V=0.3566209152659172D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6378179206390117D+0 + B=0.2743846121244060D+0 + V=0.3581084321919782D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4836936460214534D+0 + B=0.3895902610739024D-1 + V=0.3426522117591512D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5293792562683797D+0 + B=0.7871246819312640D-1 + V=0.3491848770121379D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5726281253100033D+0 + B=0.1187963808202981D+0 + V=0.3539318235231476D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6133658776169068D+0 + B=0.1587914708061787D+0 + V=0.3570231438458694D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6515085491865307D+0 + B=0.1983058575227646D+0 + V=0.3586207335051714D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5778692716064976D+0 + B=0.3977209689791542D-1 + V=0.3541196205164025D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6207904288086192D+0 + B=0.7990157592981152D-1 + V=0.3574296911573953D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6608688171046802D+0 + B=0.1199671308754309D+0 + V=0.3591993279818963D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6656263089489130D+0 + B=0.4015955957805969D-1 + V=0.3595855034661997D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD3470(X,Y,Z,W,N) + DOUBLE PRECISION X(3470) + DOUBLE PRECISION Y(3470) + DOUBLE PRECISION Z(3470) + DOUBLE PRECISION W(3470) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 3470-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.2040382730826330D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.3178149703889544D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1721420832906233D-1 + V=0.8288115128076110D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4408875374981770D-1 + V=0.1360883192522954D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7594680813878681D-1 + V=0.1766854454542662D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1108335359204799D+0 + V=0.2083153161230153D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1476517054388567D+0 + V=0.2333279544657158D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1856731870860615D+0 + V=0.2532809539930247D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2243634099428821D+0 + V=0.2692472184211158D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2633006881662727D+0 + V=0.2819949946811885D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3021340904916283D+0 + V=0.2920953593973030D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3405594048030089D+0 + V=0.2999889782948352D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3783044434007372D+0 + V=0.3060292120496902D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4151194767407910D+0 + V=0.3105109167522192D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4507705766443257D+0 + V=0.3136902387550312D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4850346056573187D+0 + V=0.3157984652454632D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5176950817792470D+0 + V=0.3170516518425422D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5485384240820989D+0 + V=0.3176568425633755D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6039117238943308D+0 + V=0.3177198411207062D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6279956655573113D+0 + V=0.3175519492394733D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6493636169568952D+0 + V=0.3174654952634756D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6677644117704504D+0 + V=0.3175676415467654D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6829368572115624D+0 + V=0.3178923417835410D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6946195818184121D+0 + V=0.3183788287531909D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7025711542057026D+0 + V=0.3188755151918807D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7066004767140119D+0 + V=0.3191916889313849D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5132537689946062D-1 + V=0.1231779611744508D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1297994661331225D+0 + V=0.1924661373839880D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2188852049401307D+0 + V=0.2380881867403424D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3123174824903457D+0 + V=0.2693100663037885D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4064037620738195D+0 + V=0.2908673382834366D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4984958396944782D+0 + V=0.3053914619381535D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5864975046021365D+0 + V=0.3143916684147777D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6686711634580175D+0 + V=0.3187042244055363D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8715738780835950D-1 + B=0.2557175233367578D-1 + V=0.1635219535869790D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1248383123134007D+0 + B=0.5604823383376681D-1 + V=0.1968109917696070D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1638062693383378D+0 + B=0.8968568601900765D-1 + V=0.2236754342249974D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2035586203373176D+0 + B=0.1254086651976279D+0 + V=0.2453186687017181D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2436798975293774D+0 + B=0.1624780150162012D+0 + V=0.2627551791580541D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2838207507773806D+0 + B=0.2003422342683208D+0 + V=0.2767654860152220D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3236787502217692D+0 + B=0.2385628026255263D+0 + V=0.2879467027765895D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3629849554840691D+0 + B=0.2767731148783578D+0 + V=0.2967639918918702D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4014948081992087D+0 + B=0.3146542308245309D+0 + V=0.3035900684660351D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4389818379260225D+0 + B=0.3519196415895088D+0 + V=0.3087338237298308D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4752331143674377D+0 + B=0.3883050984023654D+0 + V=0.3124608838860167D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5100457318374018D+0 + B=0.4235613423908649D+0 + V=0.3150084294226743D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5432238388954868D+0 + B=0.4574484717196220D+0 + V=0.3165958398598402D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5745758685072442D+0 + B=0.4897311639255524D+0 + V=0.3174320440957372D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1723981437592809D+0 + B=0.3010630597881105D-1 + V=0.2182188909812599D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2149553257844597D+0 + B=0.6326031554204694D-1 + V=0.2399727933921445D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2573256081247422D+0 + B=0.9848566980258631D-1 + V=0.2579796133514652D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2993163751238106D+0 + B=0.1350835952384266D+0 + V=0.2727114052623535D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3407238005148000D+0 + B=0.1725184055442181D+0 + V=0.2846327656281355D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3813454978483264D+0 + B=0.2103559279730725D+0 + V=0.2941491102051334D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4209848104423343D+0 + B=0.2482278774554860D+0 + V=0.3016049492136107D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4594519699996300D+0 + B=0.2858099509982883D+0 + V=0.3072949726175648D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4965640166185930D+0 + B=0.3228075659915428D+0 + V=0.3114768142886460D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5321441655571562D+0 + B=0.3589459907204151D+0 + V=0.3143823673666223D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5660208438582166D+0 + B=0.3939630088864310D+0 + V=0.3162269764661535D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5980264315964364D+0 + B=0.4276029922949089D+0 + V=0.3172164663759821D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2644215852350733D+0 + B=0.3300939429072552D-1 + V=0.2554575398967435D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3090113743443063D+0 + B=0.6803887650078501D-1 + V=0.2701704069135677D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3525871079197808D+0 + B=0.1044326136206709D+0 + V=0.2823693413468940D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3950418005354029D+0 + B=0.1416751597517679D+0 + V=0.2922898463214289D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4362475663430163D+0 + B=0.1793408610504821D+0 + V=0.3001829062162428D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4760661812145854D+0 + B=0.2170630750175722D+0 + V=0.3062890864542953D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5143551042512103D+0 + B=0.2545145157815807D+0 + V=0.3108328279264746D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5509709026935597D+0 + B=0.2913940101706601D+0 + V=0.3140243146201245D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5857711030329428D+0 + B=0.3274169910910705D+0 + V=0.3160638030977130D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6186149917404392D+0 + B=0.3623081329317265D+0 + V=0.3171462882206275D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3586894569557064D+0 + B=0.3497354386450040D-1 + V=0.2812388416031796D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4035266610019441D+0 + B=0.7129736739757095D-1 + V=0.2912137500288045D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4467775312332510D+0 + B=0.1084758620193165D+0 + V=0.2993241256502206D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4883638346608543D+0 + B=0.1460915689241772D+0 + V=0.3057101738983822D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5281908348434601D+0 + B=0.1837790832369980D+0 + V=0.3105319326251432D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5661542687149311D+0 + B=0.2212075390874021D+0 + V=0.3139565514428167D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6021450102031452D+0 + B=0.2580682841160985D+0 + V=0.3161543006806366D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6360520783610050D+0 + B=0.2940656362094121D+0 + V=0.3172985960613294D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4521611065087196D+0 + B=0.3631055365867002D-1 + V=0.2989400336901431D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4959365651560963D+0 + B=0.7348318468484350D-1 + V=0.3054555883947677D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5376815804038283D+0 + B=0.1111087643812648D+0 + V=0.3104764960807702D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5773314480243768D+0 + B=0.1488226085145408D+0 + V=0.3141015825977616D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6148113245575056D+0 + B=0.1862892274135151D+0 + V=0.3164520621159896D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6500407462842380D+0 + B=0.2231909701714456D+0 + V=0.3176652305912204D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5425151448707213D+0 + B=0.3718201306118944D-1 + V=0.3105097161023939D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5841860556907931D+0 + B=0.7483616335067346D-1 + V=0.3143014117890550D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6234632186851500D+0 + B=0.1125990834266120D+0 + V=0.3168172866287200D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6602934551848843D+0 + B=0.1501303813157619D+0 + V=0.3181401865570968D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6278573968375105D+0 + B=0.3767559930245720D-1 + V=0.3170663659156037D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6665611711264577D+0 + B=0.7548443301360158D-1 + V=0.3185447944625510D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD3890(X,Y,Z,W,N) + DOUBLE PRECISION X(3890) + DOUBLE PRECISION Y(3890) + DOUBLE PRECISION Z(3890) + DOUBLE PRECISION W(3890) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 3890-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.1807395252196920D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.2848008782238827D-3 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.2836065837530581D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1587876419858352D-1 + V=0.7013149266673816D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4069193593751206D-1 + V=0.1162798021956766D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7025888115257997D-1 + V=0.1518728583972105D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1027495450028704D+0 + V=0.1798796108216934D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1371457730893426D+0 + V=0.2022593385972785D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1727758532671953D+0 + V=0.2203093105575464D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2091492038929037D+0 + V=0.2349294234299855D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2458813281751915D+0 + V=0.2467682058747003D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2826545859450066D+0 + V=0.2563092683572224D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3191957291799622D+0 + V=0.2639253896763318D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3552621469299578D+0 + V=0.2699137479265108D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3906329503406230D+0 + V=0.2745196420166739D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4251028614093031D+0 + V=0.2779529197397593D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4584777520111870D+0 + V=0.2803996086684265D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4905711358710193D+0 + V=0.2820302356715842D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5212011669847385D+0 + V=0.2830056747491068D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5501878488737995D+0 + V=0.2834808950776839D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6025037877479342D+0 + V=0.2835282339078929D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6254572689549016D+0 + V=0.2833819267065800D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6460107179528248D+0 + V=0.2832858336906784D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6639541138154251D+0 + V=0.2833268235451244D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6790688515667495D+0 + V=0.2835432677029253D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6911338580371512D+0 + V=0.2839091722743049D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6999385956126490D+0 + V=0.2843308178875841D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7053037748656896D+0 + V=0.2846703550533846D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4732224387180115D-1 + V=0.1051193406971900D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1202100529326803D+0 + V=0.1657871838796974D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2034304820664855D+0 + V=0.2064648113714232D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2912285643573002D+0 + V=0.2347942745819741D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3802361792726768D+0 + V=0.2547775326597726D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4680598511056146D+0 + V=0.2686876684847025D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5528151052155599D+0 + V=0.2778665755515867D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6329386307803041D+0 + V=0.2830996616782929D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8056516651369069D-1 + B=0.2363454684003124D-1 + V=0.1403063340168372D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1156476077139389D+0 + B=0.5191291632545936D-1 + V=0.1696504125939477D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1520473382760421D+0 + B=0.8322715736994519D-1 + V=0.1935787242745390D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1892986699745931D+0 + B=0.1165855667993712D+0 + V=0.2130614510521968D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2270194446777792D+0 + B=0.1513077167409504D+0 + V=0.2289381265931048D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2648908185093273D+0 + B=0.1868882025807859D+0 + V=0.2418630292816186D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3026389259574136D+0 + B=0.2229277629776224D+0 + V=0.2523400495631193D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3400220296151384D+0 + B=0.2590951840746235D+0 + V=0.2607623973449605D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3768217953335510D+0 + B=0.2951047291750847D+0 + V=0.2674441032689209D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4128372900921884D+0 + B=0.3307019714169930D+0 + V=0.2726432360343356D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4478807131815630D+0 + B=0.3656544101087634D+0 + V=0.2765787685924545D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4817742034089257D+0 + B=0.3997448951939695D+0 + V=0.2794428690642224D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5143472814653344D+0 + B=0.4327667110812024D+0 + V=0.2814099002062895D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5454346213905650D+0 + B=0.4645196123532293D+0 + V=0.2826429531578994D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5748739313170252D+0 + B=0.4948063555703345D+0 + V=0.2832983542550884D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1599598738286342D+0 + B=0.2792357590048985D-1 + V=0.1886695565284976D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1998097412500951D+0 + B=0.5877141038139065D-1 + V=0.2081867882748234D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2396228952566202D+0 + B=0.9164573914691377D-1 + V=0.2245148680600796D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2792228341097746D+0 + B=0.1259049641962687D+0 + V=0.2380370491511872D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3184251107546741D+0 + B=0.1610594823400863D+0 + V=0.2491398041852455D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3570481164426244D+0 + B=0.1967151653460898D+0 + V=0.2581632405881230D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3949164710492144D+0 + B=0.2325404606175168D+0 + V=0.2653965506227417D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4318617293970503D+0 + B=0.2682461141151439D+0 + V=0.2710857216747087D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4677221009931678D+0 + B=0.3035720116011973D+0 + V=0.2754434093903659D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5023417939270955D+0 + B=0.3382781859197439D+0 + V=0.2786579932519380D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5355701836636128D+0 + B=0.3721383065625942D+0 + V=0.2809011080679474D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5672608451328771D+0 + B=0.4049346360466055D+0 + V=0.2823336184560987D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5972704202540162D+0 + B=0.4364538098633802D+0 + V=0.2831101175806309D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2461687022333596D+0 + B=0.3070423166833368D-1 + V=0.2221679970354546D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2881774566286831D+0 + B=0.6338034669281885D-1 + V=0.2356185734270703D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3293963604116978D+0 + B=0.9742862487067941D-1 + V=0.2469228344805590D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3697303822241377D+0 + B=0.1323799532282290D+0 + V=0.2562726348642046D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4090663023135127D+0 + B=0.1678497018129336D+0 + V=0.2638756726753028D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4472819355411712D+0 + B=0.2035095105326114D+0 + V=0.2699311157390862D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4842513377231437D+0 + B=0.2390692566672091D+0 + V=0.2746233268403837D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5198477629962928D+0 + B=0.2742649818076149D+0 + V=0.2781225674454771D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5539453011883145D+0 + B=0.3088503806580094D+0 + V=0.2805881254045684D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5864196762401251D+0 + B=0.3425904245906614D+0 + V=0.2821719877004913D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6171484466668390D+0 + B=0.3752562294789468D+0 + V=0.2830222502333124D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3350337830565727D+0 + B=0.3261589934634747D-1 + V=0.2457995956744870D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3775773224758284D+0 + B=0.6658438928081572D-1 + V=0.2551474407503706D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4188155229848973D+0 + B=0.1014565797157954D+0 + V=0.2629065335195311D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4586805892009344D+0 + B=0.1368573320843822D+0 + V=0.2691900449925075D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4970895714224235D+0 + B=0.1724614851951608D+0 + V=0.2741275485754276D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5339505133960747D+0 + B=0.2079779381416412D+0 + V=0.2778530970122595D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5691665792531440D+0 + B=0.2431385788322288D+0 + V=0.2805010567646741D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6026387682680377D+0 + B=0.2776901883049853D+0 + V=0.2822055834031040D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6342676150163307D+0 + B=0.3113881356386632D+0 + V=0.2831016901243473D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4237951119537067D+0 + B=0.3394877848664351D-1 + V=0.2624474901131803D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4656918683234929D+0 + B=0.6880219556291447D-1 + V=0.2688034163039377D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5058857069185980D+0 + B=0.1041946859721635D+0 + V=0.2738932751287636D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5443204666713996D+0 + B=0.1398039738736393D+0 + V=0.2777944791242523D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5809298813759742D+0 + B=0.1753373381196155D+0 + V=0.2806011661660987D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6156416039447128D+0 + B=0.2105215793514010D+0 + V=0.2824181456597460D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6483801351066604D+0 + B=0.2450953312157051D+0 + V=0.2833585216577828D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5103616577251688D+0 + B=0.3485560643800719D-1 + V=0.2738165236962878D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5506738792580681D+0 + B=0.7026308631512033D-1 + V=0.2778365208203180D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5889573040995292D+0 + B=0.1059035061296403D+0 + V=0.2807852940418966D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6251641589516930D+0 + B=0.1414823925236026D+0 + V=0.2827245949674705D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6592414921570178D+0 + B=0.1767207908214530D+0 + V=0.2837342344829828D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5930314017533384D+0 + B=0.3542189339561672D-1 + V=0.2809233907610981D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6309812253390175D+0 + B=0.7109574040369549D-1 + V=0.2829930809742694D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6666296011353230D+0 + B=0.1067259792282730D+0 + V=0.2841097874111479D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6703715271049922D+0 + B=0.3569455268820809D-1 + V=0.2843455206008783D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD4334(X,Y,Z,W,N) + DOUBLE PRECISION X(4334) + DOUBLE PRECISION Y(4334) + DOUBLE PRECISION Z(4334) + DOUBLE PRECISION W(4334) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 4334-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.1449063022537883D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.2546377329828424D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1462896151831013D-1 + V=0.6018432961087496D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3769840812493139D-1 + V=0.1002286583263673D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6524701904096891D-1 + V=0.1315222931028093D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9560543416134648D-1 + V=0.1564213746876724D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1278335898929198D+0 + V=0.1765118841507736D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1613096104466031D+0 + V=0.1928737099311080D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1955806225745371D+0 + V=0.2062658534263270D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2302935218498028D+0 + V=0.2172395445953787D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2651584344113027D+0 + V=0.2262076188876047D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2999276825183209D+0 + V=0.2334885699462397D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3343828669718798D+0 + V=0.2393355273179203D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3683265013750518D+0 + V=0.2439559200468863D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4015763206518108D+0 + V=0.2475251866060002D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4339612026399770D+0 + V=0.2501965558158773D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4653180651114582D+0 + V=0.2521081407925925D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4954893331080803D+0 + V=0.2533881002388081D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5243207068924930D+0 + V=0.2541582900848261D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5516590479041704D+0 + V=0.2545365737525860D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6012371927804176D+0 + V=0.2545726993066799D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6231574466449819D+0 + V=0.2544456197465555D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6429416514181271D+0 + V=0.2543481596881064D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6604124272943595D+0 + V=0.2543506451429194D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6753851470408250D+0 + V=0.2544905675493763D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6876717970626160D+0 + V=0.2547611407344429D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6970895061319234D+0 + V=0.2551060375448869D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7034746912553310D+0 + V=0.2554291933816039D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7067017217542295D+0 + V=0.2556255710686343D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4382223501131123D-1 + V=0.9041339695118195D-4 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1117474077400006D+0 + V=0.1438426330079022D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1897153252911440D+0 + V=0.1802523089820518D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2724023009910331D+0 + V=0.2060052290565496D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3567163308709902D+0 + V=0.2245002248967466D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4404784483028087D+0 + V=0.2377059847731150D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5219833154161411D+0 + V=0.2468118955882525D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5998179868977553D+0 + V=0.2525410872966528D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6727803154548222D+0 + V=0.2553101409933397D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7476563943166086D-1 + B=0.2193168509461185D-1 + V=0.1212879733668632D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1075341482001416D+0 + B=0.4826419281533887D-1 + V=0.1472872881270931D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1416344885203259D+0 + B=0.7751191883575742D-1 + V=0.1686846601010828D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1766325315388586D+0 + B=0.1087558139247680D+0 + V=0.1862698414660208D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2121744174481514D+0 + B=0.1413661374253096D+0 + V=0.2007430956991861D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2479669443408145D+0 + B=0.1748768214258880D+0 + V=0.2126568125394796D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2837600452294113D+0 + B=0.2089216406612073D+0 + V=0.2224394603372113D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3193344933193984D+0 + B=0.2431987685545972D+0 + V=0.2304264522673135D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3544935442438745D+0 + B=0.2774497054377770D+0 + V=0.2368854288424087D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3890571932288154D+0 + B=0.3114460356156915D+0 + V=0.2420352089461772D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4228581214259090D+0 + B=0.3449806851913012D+0 + V=0.2460597113081295D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4557387211304052D+0 + B=0.3778618641248256D+0 + V=0.2491181912257687D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4875487950541643D+0 + B=0.4099086391698978D+0 + V=0.2513528194205857D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5181436529962997D+0 + B=0.4409474925853973D+0 + V=0.2528943096693220D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5473824095600661D+0 + B=0.4708094517711291D+0 + V=0.2538660368488136D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5751263398976174D+0 + B=0.4993275140354637D+0 + V=0.2543868648299022D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1489515746840028D+0 + B=0.2599381993267017D-1 + V=0.1642595537825183D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1863656444351767D+0 + B=0.5479286532462190D-1 + V=0.1818246659849308D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2238602880356348D+0 + B=0.8556763251425254D-1 + V=0.1966565649492420D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2612723375728160D+0 + B=0.1177257802267011D+0 + V=0.2090677905657991D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2984332990206190D+0 + B=0.1508168456192700D+0 + V=0.2193820409510504D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3351786584663333D+0 + B=0.1844801892177727D+0 + V=0.2278870827661928D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3713505522209120D+0 + B=0.2184145236087598D+0 + V=0.2348283192282090D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4067981098954663D+0 + B=0.2523590641486229D+0 + V=0.2404139755581477D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4413769993687534D+0 + B=0.2860812976901373D+0 + V=0.2448227407760734D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4749487182516394D+0 + B=0.3193686757808996D+0 + V=0.2482110455592573D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5073798105075426D+0 + B=0.3520226949547602D+0 + V=0.2507192397774103D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5385410448878654D+0 + B=0.3838544395667890D+0 + V=0.2524765968534880D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5683065353670530D+0 + B=0.4146810037640963D+0 + V=0.2536052388539425D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5965527620663510D+0 + B=0.4443224094681121D+0 + V=0.2542230588033068D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2299227700856157D+0 + B=0.2865757664057584D-1 + V=0.1944817013047896D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2695752998553267D+0 + B=0.5923421684485993D-1 + V=0.2067862362746635D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3086178716611389D+0 + B=0.9117817776057715D-1 + V=0.2172440734649114D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3469649871659077D+0 + B=0.1240593814082605D+0 + V=0.2260125991723423D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3845153566319655D+0 + B=0.1575272058259175D+0 + V=0.2332655008689523D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4211600033403215D+0 + B=0.1912845163525413D+0 + V=0.2391699681532458D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4567867834329882D+0 + B=0.2250710177858171D+0 + V=0.2438801528273928D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4912829319232061D+0 + B=0.2586521303440910D+0 + V=0.2475370504260665D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5245364793303812D+0 + B=0.2918112242865407D+0 + V=0.2502707235640574D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5564369788915756D+0 + B=0.3243439239067890D+0 + V=0.2522031701054241D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5868757697775287D+0 + B=0.3560536787835351D+0 + V=0.2534511269978784D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6157458853519617D+0 + B=0.3867480821242581D+0 + V=0.2541284914955151D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3138461110672113D+0 + B=0.3051374637507278D-1 + V=0.2161509250688394D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3542495872050569D+0 + B=0.6237111233730755D-1 + V=0.2248778513437852D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3935751553120181D+0 + B=0.9516223952401907D-1 + V=0.2322388803404617D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4317634668111147D+0 + B=0.1285467341508517D+0 + V=0.2383265471001355D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4687413842250821D+0 + B=0.1622318931656033D+0 + V=0.2432476675019525D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5044274237060283D+0 + B=0.1959581153836453D+0 + V=0.2471122223750674D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5387354077925727D+0 + B=0.2294888081183837D+0 + V=0.2500291752486870D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5715768898356105D+0 + B=0.2626031152713945D+0 + V=0.2521055942764682D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6028627200136111D+0 + B=0.2950904075286713D+0 + V=0.2534472785575503D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6325039812653463D+0 + B=0.3267458451113286D+0 + V=0.2541599713080121D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3981986708423407D+0 + B=0.3183291458749821D-1 + V=0.2317380975862936D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4382791182133300D+0 + B=0.6459548193880908D-1 + V=0.2378550733719775D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4769233057218166D+0 + B=0.9795757037087952D-1 + V=0.2428884456739118D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5140823911194238D+0 + B=0.1316307235126655D+0 + V=0.2469002655757292D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5496977833862983D+0 + B=0.1653556486358704D+0 + V=0.2499657574265851D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5837047306512727D+0 + B=0.1988931724126510D+0 + V=0.2521676168486082D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6160349566926879D+0 + B=0.2320174581438950D+0 + V=0.2535935662645334D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6466185353209440D+0 + B=0.2645106562168662D+0 + V=0.2543356743363214D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4810835158795404D+0 + B=0.3275917807743992D-1 + V=0.2427353285201535D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5199925041324341D+0 + B=0.6612546183967181D-1 + V=0.2468258039744386D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5571717692207494D+0 + B=0.9981498331474143D-1 + V=0.2500060956440310D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5925789250836378D+0 + B=0.1335687001410374D+0 + V=0.2523238365420979D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6261658523859670D+0 + B=0.1671444402896463D+0 + V=0.2538399260252846D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6578811126669331D+0 + B=0.2003106382156076D+0 + V=0.2546255927268069D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5609624612998100D+0 + B=0.3337500940231335D-1 + V=0.2500583360048449D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5979959659984670D+0 + B=0.6708750335901803D-1 + V=0.2524777638260203D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6330523711054002D+0 + B=0.1008792126424850D+0 + V=0.2540951193860656D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6660960998103972D+0 + B=0.1345050343171794D+0 + V=0.2549524085027472D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6365384364585819D+0 + B=0.3372799460737052D-1 + V=0.2542569507009158D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6710994302899275D+0 + B=0.6755249309678028D-1 + V=0.2552114127580376D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD4802(X,Y,Z,W,N) + DOUBLE PRECISION X(4802) + DOUBLE PRECISION Y(4802) + DOUBLE PRECISION Z(4802) + DOUBLE PRECISION W(4802) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 4802-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.9687521879420705D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.2307897895367918D-3 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.2297310852498558D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2335728608887064D-1 + V=0.7386265944001919D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4352987836550653D-1 + V=0.8257977698542210D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6439200521088801D-1 + V=0.9706044762057630D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9003943631993181D-1 + V=0.1302393847117003D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1196706615548473D+0 + V=0.1541957004600968D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1511715412838134D+0 + V=0.1704459770092199D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1835982828503801D+0 + V=0.1827374890942906D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2165081259155405D+0 + V=0.1926360817436107D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2496208720417563D+0 + V=0.2008010239494833D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2827200673567900D+0 + V=0.2075635983209175D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3156190823994346D+0 + V=0.2131306638690909D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3481476793749115D+0 + V=0.2176562329937335D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3801466086947226D+0 + V=0.2212682262991018D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4114652119634011D+0 + V=0.2240799515668565D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4419598786519751D+0 + V=0.2261959816187525D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4714925949329543D+0 + V=0.2277156368808855D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4999293972879466D+0 + V=0.2287351772128336D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5271387221431248D+0 + V=0.2293490814084085D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5529896780837761D+0 + V=0.2296505312376273D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6000856099481712D+0 + V=0.2296793832318756D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6210562192785175D+0 + V=0.2295785443842974D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6401165879934240D+0 + V=0.2295017931529102D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6571144029244334D+0 + V=0.2295059638184868D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6718910821718863D+0 + V=0.2296232343237362D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6842845591099010D+0 + V=0.2298530178740771D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6941353476269816D+0 + V=0.2301579790280501D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7012965242212991D+0 + V=0.2304690404996513D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7056471428242644D+0 + V=0.2307027995907102D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4595557643585895D-1 + V=0.9312274696671092D-4 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1049316742435023D+0 + V=0.1199919385876926D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1773548879549274D+0 + V=0.1598039138877690D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2559071411236127D+0 + V=0.1822253763574900D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3358156837985898D+0 + V=0.1988579593655040D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4155835743763893D+0 + V=0.2112620102533307D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4937894296167472D+0 + V=0.2201594887699007D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5691569694793316D+0 + V=0.2261622590895036D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6405840854894251D+0 + V=0.2296458453435705D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7345133894143348D-1 + B=0.2177844081486067D-1 + V=0.1006006990267000D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1009859834044931D+0 + B=0.4590362185775188D-1 + V=0.1227676689635876D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1324289619748758D+0 + B=0.7255063095690877D-1 + V=0.1467864280270117D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1654272109607127D+0 + B=0.1017825451960684D+0 + V=0.1644178912101232D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1990767186776461D+0 + B=0.1325652320980364D+0 + V=0.1777664890718961D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2330125945523278D+0 + B=0.1642765374496765D+0 + V=0.1884825664516690D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2670080611108287D+0 + B=0.1965360374337889D+0 + V=0.1973269246453848D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3008753376294316D+0 + B=0.2290726770542238D+0 + V=0.2046767775855328D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3344475596167860D+0 + B=0.2616645495370823D+0 + V=0.2107600125918040D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3675709724070786D+0 + B=0.2941150728843141D+0 + V=0.2157416362266829D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4001000887587812D+0 + B=0.3262440400919066D+0 + V=0.2197557816920721D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4318956350436028D+0 + B=0.3578835350611916D+0 + V=0.2229192611835437D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4628239056795531D+0 + B=0.3888751854043678D+0 + V=0.2253385110212775D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4927563229773636D+0 + B=0.4190678003222840D+0 + V=0.2271137107548774D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5215687136707969D+0 + B=0.4483151836883852D+0 + V=0.2283414092917525D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5491402346984905D+0 + B=0.4764740676087880D+0 + V=0.2291161673130077D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5753520160126075D+0 + B=0.5034021310998277D+0 + V=0.2295313908576598D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1388326356417754D+0 + B=0.2435436510372806D-1 + V=0.1438204721359031D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1743686900537244D+0 + B=0.5118897057342652D-1 + V=0.1607738025495257D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2099737037950268D+0 + B=0.8014695048539634D-1 + V=0.1741483853528379D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2454492590908548D+0 + B=0.1105117874155699D+0 + V=0.1851918467519151D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2807219257864278D+0 + B=0.1417950531570966D+0 + V=0.1944628638070613D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3156842271975842D+0 + B=0.1736604945719597D+0 + V=0.2022495446275152D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3502090945177752D+0 + B=0.2058466324693981D+0 + V=0.2087462382438514D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3841684849519686D+0 + B=0.2381284261195919D+0 + V=0.2141074754818308D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4174372367906016D+0 + B=0.2703031270422569D+0 + V=0.2184640913748162D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4498926465011892D+0 + B=0.3021845683091309D+0 + V=0.2219309165220329D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4814146229807701D+0 + B=0.3335993355165720D+0 + V=0.2246123118340624D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5118863625734701D+0 + B=0.3643833735518232D+0 + V=0.2266062766915125D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5411947455119144D+0 + B=0.3943789541958179D+0 + V=0.2280072952230796D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5692301500357246D+0 + B=0.4234320144403542D+0 + V=0.2289082025202583D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5958857204139576D+0 + B=0.4513897947419260D+0 + V=0.2294012695120025D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2156270284785766D+0 + B=0.2681225755444491D-1 + V=0.1722434488736947D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2532385054909710D+0 + B=0.5557495747805614D-1 + V=0.1830237421455091D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2902564617771537D+0 + B=0.8569368062950249D-1 + V=0.1923855349997633D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3266979823143256D+0 + B=0.1167367450324135D+0 + V=0.2004067861936271D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3625039627493614D+0 + B=0.1483861994003304D+0 + V=0.2071817297354263D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3975838937548699D+0 + B=0.1803821503011405D+0 + V=0.2128250834102103D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4318396099009774D+0 + B=0.2124962965666424D+0 + V=0.2174513719440102D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4651706555732742D+0 + B=0.2445221837805913D+0 + V=0.2211661839150214D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4974752649620969D+0 + B=0.2762701224322987D+0 + V=0.2240665257813102D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5286517579627517D+0 + B=0.3075627775211328D+0 + V=0.2262439516632620D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5586001195731895D+0 + B=0.3382311089826877D+0 + V=0.2277874557231869D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5872229902021319D+0 + B=0.3681108834741399D+0 + V=0.2287854314454994D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6144258616235123D+0 + B=0.3970397446872839D+0 + V=0.2293268499615575D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2951676508064861D+0 + B=0.2867499538750441D-1 + V=0.1912628201529828D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3335085485472725D+0 + B=0.5867879341903510D-1 + V=0.1992499672238701D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3709561760636381D+0 + B=0.8961099205022284D-1 + V=0.2061275533454027D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4074722861667498D+0 + B=0.1211627927626297D+0 + V=0.2119318215968572D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4429923648839117D+0 + B=0.1530748903554898D+0 + V=0.2167416581882652D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4774428052721736D+0 + B=0.1851176436721877D+0 + V=0.2206430730516600D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5107446539535904D+0 + B=0.2170829107658179D+0 + V=0.2237186938699523D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5428151370542935D+0 + B=0.2487786689026271D+0 + V=0.2260480075032884D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5735699292556964D+0 + B=0.2800239952795016D+0 + V=0.2277098884558542D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6029253794562866D+0 + B=0.3106445702878119D+0 + V=0.2287845715109671D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6307998987073145D+0 + B=0.3404689500841194D+0 + V=0.2293547268236294D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3752652273692719D+0 + B=0.2997145098184479D-1 + V=0.2056073839852528D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4135383879344028D+0 + B=0.6086725898678011D-1 + V=0.2114235865831876D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4506113885153907D+0 + B=0.9238849548435643D-1 + V=0.2163175629770551D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4864401554606072D+0 + B=0.1242786603851851D+0 + V=0.2203392158111650D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5209708076611709D+0 + B=0.1563086731483386D+0 + V=0.2235473176847839D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5541422135830122D+0 + B=0.1882696509388506D+0 + V=0.2260024141501235D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5858880915113817D+0 + B=0.2199672979126059D+0 + V=0.2277675929329182D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6161399390603444D+0 + B=0.2512165482924867D+0 + V=0.2289102112284834D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6448296482255090D+0 + B=0.2818368701871888D+0 + V=0.2295027954625118D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4544796274917948D+0 + B=0.3088970405060312D-1 + V=0.2161281589879992D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4919389072146628D+0 + B=0.6240947677636835D-1 + V=0.2201980477395102D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5279313026985183D+0 + B=0.9430706144280313D-1 + V=0.2234952066593166D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5624169925571135D+0 + B=0.1263547818770374D+0 + V=0.2260540098520838D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5953484627093287D+0 + B=0.1583430788822594D+0 + V=0.2279157981899988D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6266730715339185D+0 + B=0.1900748462555988D+0 + V=0.2291296918565571D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6563363204278871D+0 + B=0.2213599519592567D+0 + V=0.2297533752536649D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5314574716585696D+0 + B=0.3152508811515374D-1 + V=0.2234927356465995D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5674614932298185D+0 + B=0.6343865291465561D-1 + V=0.2261288012985219D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6017706004970264D+0 + B=0.9551503504223951D-1 + V=0.2280818160923688D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6343471270264178D+0 + B=0.1275440099801196D+0 + V=0.2293773295180159D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6651494599127802D+0 + B=0.1593252037671960D+0 + V=0.2300528767338634D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6050184986005704D+0 + B=0.3192538338496105D-1 + V=0.2281893855065666D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6390163550880400D+0 + B=0.6402824353962306D-1 + V=0.2295720444840727D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6711199107088448D+0 + B=0.9609805077002909D-1 + V=0.2303227649026753D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6741354429572275D+0 + B=0.3211853196273233D-1 + V=0.2304831913227114D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD5294(X,Y,Z,W,N) + DOUBLE PRECISION X(5294) + DOUBLE PRECISION Y(5294) + DOUBLE PRECISION Z(5294) + DOUBLE PRECISION W(5294) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 5294-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.9080510764308163D-4 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.2084824361987793D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2303261686261450D-1 + V=0.5011105657239616D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3757208620162394D-1 + V=0.5942520409683854D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5821912033821852D-1 + V=0.9564394826109721D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8403127529194872D-1 + V=0.1185530657126338D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1122927798060578D+0 + V=0.1364510114230331D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1420125319192987D+0 + V=0.1505828825605415D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1726396437341978D+0 + V=0.1619298749867023D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2038170058115696D+0 + V=0.1712450504267789D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2352849892876508D+0 + V=0.1789891098164999D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2668363354312461D+0 + V=0.1854474955629795D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2982941279900452D+0 + V=0.1908148636673661D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3295002922087076D+0 + V=0.1952377405281833D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3603094918363593D+0 + V=0.1988349254282232D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3905857895173920D+0 + V=0.2017079807160050D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4202005758160837D+0 + V=0.2039473082709094D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4490310061597227D+0 + V=0.2056360279288953D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4769586160311491D+0 + V=0.2068525823066865D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5038679887049750D+0 + V=0.2076724877534488D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5296454286519961D+0 + V=0.2081694278237885D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5541776207164850D+0 + V=0.2084157631219326D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5990467321921213D+0 + V=0.2084381531128593D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6191467096294587D+0 + V=0.2083476277129307D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6375251212901849D+0 + V=0.2082686194459732D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6540514381131168D+0 + V=0.2082475686112415D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6685899064391510D+0 + V=0.2083139860289915D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6810013009681648D+0 + V=0.2084745561831237D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6911469578730340D+0 + V=0.2087091313375890D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6988956915141736D+0 + V=0.2089718413297697D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7041335794868720D+0 + V=0.2092003303479793D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7067754398018567D+0 + V=0.2093336148263241D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3840368707853623D-1 + V=0.7591708117365267D-4 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9835485954117399D-1 + V=0.1083383968169186D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1665774947612998D+0 + V=0.1403019395292510D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2405702335362910D+0 + V=0.1615970179286436D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3165270770189046D+0 + V=0.1771144187504911D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3927386145645443D+0 + V=0.1887760022988168D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4678825918374656D+0 + V=0.1973474670768214D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5408022024266935D+0 + V=0.2033787661234659D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6104967445752438D+0 + V=0.2072343626517331D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6760910702685738D+0 + V=0.2091177834226918D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6655644120217392D-1 + B=0.1936508874588424D-1 + V=0.9316684484675566D-4 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9446246161270182D-1 + B=0.4252442002115869D-1 + V=0.1116193688682976D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1242651925452509D+0 + B=0.6806529315354374D-1 + V=0.1298623551559414D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1553438064846751D+0 + B=0.9560957491205369D-1 + V=0.1450236832456426D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1871137110542670D+0 + B=0.1245931657452888D+0 + V=0.1572719958149914D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2192612628836257D+0 + B=0.1545385828778978D+0 + V=0.1673234785867195D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2515682807206955D+0 + B=0.1851004249723368D+0 + V=0.1756860118725188D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2838535866287290D+0 + B=0.2160182608272384D+0 + V=0.1826776290439367D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3159578817528521D+0 + B=0.2470799012277111D+0 + V=0.1885116347992865D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3477370882791392D+0 + B=0.2781014208986402D+0 + V=0.1933457860170574D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3790576960890540D+0 + B=0.3089172523515731D+0 + V=0.1973060671902064D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4097938317810200D+0 + B=0.3393750055472244D+0 + V=0.2004987099616311D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4398256572859637D+0 + B=0.3693322470987730D+0 + V=0.2030170909281499D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4690384114718480D+0 + B=0.3986541005609877D+0 + V=0.2049461460119080D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4973216048301053D+0 + B=0.4272112491408562D+0 + V=0.2063653565200186D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5245681526132446D+0 + B=0.4548781735309936D+0 + V=0.2073507927381027D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5506733911803888D+0 + B=0.4815315355023251D+0 + V=0.2079764593256122D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5755339829522475D+0 + B=0.5070486445801855D+0 + V=0.2083150534968778D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1305472386056362D+0 + B=0.2284970375722366D-1 + V=0.1262715121590664D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1637327908216477D+0 + B=0.4812254338288384D-1 + V=0.1414386128545972D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1972734634149637D+0 + B=0.7531734457511935D-1 + V=0.1538740401313898D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2308694653110130D+0 + B=0.1039043639882017D+0 + V=0.1642434942331432D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2643899218338160D+0 + B=0.1334526587117626D+0 + V=0.1729790609237496D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2977171599622171D+0 + B=0.1636414868936382D+0 + V=0.1803505190260828D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3307293903032310D+0 + B=0.1942195406166568D+0 + V=0.1865475350079657D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3633069198219073D+0 + B=0.2249752879943753D+0 + V=0.1917182669679069D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3953346955922727D+0 + B=0.2557218821820032D+0 + V=0.1959851709034382D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4267018394184914D+0 + B=0.2862897925213193D+0 + V=0.1994529548117882D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4573009622571704D+0 + B=0.3165224536636518D+0 + V=0.2022138911146548D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4870279559856109D+0 + B=0.3462730221636496D+0 + V=0.2043518024208592D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5157819581450322D+0 + B=0.3754016870282835D+0 + V=0.2059450313018110D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5434651666465393D+0 + B=0.4037733784993613D+0 + V=0.2070685715318472D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5699823887764627D+0 + B=0.4312557784139123D+0 + V=0.2077955310694373D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5952403350947741D+0 + B=0.4577175367122110D+0 + V=0.2081980387824712D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2025152599210369D+0 + B=0.2520253617719557D-1 + V=0.1521318610377956D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2381066653274425D+0 + B=0.5223254506119000D-1 + V=0.1622772720185755D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2732823383651612D+0 + B=0.8060669688588620D-1 + V=0.1710498139420709D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3080137692611118D+0 + B=0.1099335754081255D+0 + V=0.1785911149448736D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3422405614587601D+0 + B=0.1399120955959857D+0 + V=0.1850125313687736D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3758808773890420D+0 + B=0.1702977801651705D+0 + V=0.1904229703933298D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4088458383438932D+0 + B=0.2008799256601680D+0 + V=0.1949259956121987D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4410450550841152D+0 + B=0.2314703052180836D+0 + V=0.1986161545363960D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4723879420561312D+0 + B=0.2618972111375892D+0 + V=0.2015790585641370D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5027843561874343D+0 + B=0.2920013195600270D+0 + V=0.2038934198707418D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5321453674452458D+0 + B=0.3216322555190551D+0 + V=0.2056334060538251D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5603839113834030D+0 + B=0.3506456615934198D+0 + V=0.2068705959462289D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5874150706875146D+0 + B=0.3789007181306267D+0 + V=0.2076753906106002D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6131559381660038D+0 + B=0.4062580170572782D+0 + V=0.2081179391734803D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2778497016394506D+0 + B=0.2696271276876226D-1 + V=0.1700345216228943D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3143733562261912D+0 + B=0.5523469316960465D-1 + V=0.1774906779990410D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3501485810261827D+0 + B=0.8445193201626464D-1 + V=0.1839659377002642D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3851430322303653D+0 + B=0.1143263119336083D+0 + V=0.1894987462975169D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4193013979470415D+0 + B=0.1446177898344475D+0 + V=0.1941548809452595D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4525585960458567D+0 + B=0.1751165438438091D+0 + V=0.1980078427252384D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4848447779622947D+0 + B=0.2056338306745660D+0 + V=0.2011296284744488D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5160871208276894D+0 + B=0.2359965487229226D+0 + V=0.2035888456966776D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5462112185696926D+0 + B=0.2660430223139146D+0 + V=0.2054516325352142D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5751425068101757D+0 + B=0.2956193664498032D+0 + V=0.2067831033092635D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6028073872853596D+0 + B=0.3245763905312779D+0 + V=0.2076485320284876D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6291338275278409D+0 + B=0.3527670026206972D+0 + V=0.2081141439525255D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3541797528439391D+0 + B=0.2823853479435550D-1 + V=0.1834383015469222D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3908234972074657D+0 + B=0.5741296374713106D-1 + V=0.1889540591777677D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4264408450107590D+0 + B=0.8724646633650199D-1 + V=0.1936677023597375D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4609949666553286D+0 + B=0.1175034422915616D+0 + V=0.1976176495066504D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4944389496536006D+0 + B=0.1479755652628428D+0 + V=0.2008536004560983D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5267194884346086D+0 + B=0.1784740659484352D+0 + V=0.2034280351712291D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5577787810220990D+0 + B=0.2088245700431244D+0 + V=0.2053944466027758D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5875563763536670D+0 + B=0.2388628136570763D+0 + V=0.2068077642882360D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6159910016391269D+0 + B=0.2684308928769185D+0 + V=0.2077250949661599D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6430219602956268D+0 + B=0.2973740761960252D+0 + V=0.2082062440705320D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4300647036213646D+0 + B=0.2916399920493977D-1 + V=0.1934374486546626D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4661486308935531D+0 + B=0.5898803024755659D-1 + V=0.1974107010484300D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5009658555287261D+0 + B=0.8924162698525409D-1 + V=0.2007129290388658D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5344824270447704D+0 + B=0.1197185199637321D+0 + V=0.2033736947471293D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5666575997416371D+0 + B=0.1502300756161382D+0 + V=0.2054287125902493D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5974457471404752D+0 + B=0.1806004191913564D+0 + V=0.2069184936818894D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6267984444116886D+0 + B=0.2106621764786252D+0 + V=0.2078883689808782D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6546664713575417D+0 + B=0.2402526932671914D+0 + V=0.2083886366116359D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5042711004437253D+0 + B=0.2982529203607657D-1 + V=0.2006593275470817D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5392127456774380D+0 + B=0.6008728062339922D-1 + V=0.2033728426135397D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5726819437668618D+0 + B=0.9058227674571398D-1 + V=0.2055008781377608D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6046469254207278D+0 + B=0.1211219235803400D+0 + V=0.2070651783518502D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6350716157434952D+0 + B=0.1515286404791580D+0 + V=0.2080953335094320D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6639177679185454D+0 + B=0.1816314681255552D+0 + V=0.2086284998988521D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5757276040972253D+0 + B=0.3026991752575440D-1 + V=0.2055549387644668D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6090265823139755D+0 + B=0.6078402297870770D-1 + V=0.2071871850267654D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6406735344387661D+0 + B=0.9135459984176636D-1 + V=0.2082856600431965D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6706397927793709D+0 + B=0.1218024155966590D+0 + V=0.2088705858819358D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6435019674426665D+0 + B=0.3052608357660639D-1 + V=0.2083995867536322D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6747218676375681D+0 + B=0.6112185773983089D-1 + V=0.2090509712889637D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + SUBROUTINE LD5810(X,Y,Z,W,N) + DOUBLE PRECISION X(5810) + DOUBLE PRECISION Y(5810) + DOUBLE PRECISION Z(5810) + DOUBLE PRECISION W(5810) + INTEGER N + DOUBLE PRECISION A,B,V +CVW +CVW LEBEDEV 5810-POINT ANGULAR GRID +CVW +chvd +chvd This subroutine is part of a set of subroutines that generate +chvd Lebedev grids [1-6] for integration on a sphere. The original +chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and +chvd translated into fortran by Dr. Christoph van Wuellen. +chvd This subroutine was translated using a C to fortran77 conversion +chvd tool written by Dr. Christoph van Wuellen. +chvd +chvd Users of this code are asked to include reference [1] in their +chvd publications, and in the user- and programmers-manuals +chvd describing their codes. +chvd +chvd This code was distributed through CCL (http://www.ccl.net/). +chvd +chvd [1] V.I. Lebedev, and D.N. Laikov +chvd "A quadrature formula for the sphere of the 131st +chvd algebraic order of accuracy" +chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. +chvd +chvd [2] V.I. Lebedev +chvd "A quadrature formula for the sphere of 59th algebraic +chvd order of accuracy" +chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. +chvd +chvd [3] V.I. Lebedev, and A.L. Skorokhodov +chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" +chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. +chvd +chvd [4] V.I. Lebedev +chvd "Spherical quadrature formulas exact to orders 25-29" +chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. +chvd +chvd [5] V.I. Lebedev +chvd "Quadratures on a sphere" +chvd Computational Mathematics and Mathematical Physics, Vol. 16, +chvd 1976, pp. 10-24. +chvd +chvd [6] V.I. Lebedev +chvd "Values of the nodes and weights of ninth to seventeenth +chvd order Gauss-Markov quadrature formulae invariant under the +chvd octahedron group with inversion" +chvd Computational Mathematics and Mathematical Physics, Vol. 15, +chvd 1975, pp. 44-51. +chvd + N=1 + V=0.9735347946175486D-5 + Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.1907581241803167D-3 + Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) + V=0.1901059546737578D-3 + Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1182361662400277D-1 + V=0.3926424538919212D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3062145009138958D-1 + V=0.6667905467294382D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5329794036834243D-1 + V=0.8868891315019135D-4 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7848165532862220D-1 + V=0.1066306000958872D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1054038157636201D+0 + V=0.1214506743336128D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1335577797766211D+0 + V=0.1338054681640871D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1625769955502252D+0 + V=0.1441677023628504D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1921787193412792D+0 + V=0.1528880200826557D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2221340534690548D+0 + V=0.1602330623773609D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2522504912791132D+0 + V=0.1664102653445244D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2823610860679697D+0 + V=0.1715845854011323D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3123173966267560D+0 + V=0.1758901000133069D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3419847036953789D+0 + V=0.1794382485256736D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3712386456999758D+0 + V=0.1823238106757407D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3999627649876828D+0 + V=0.1846293252959976D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4280466458648093D+0 + V=0.1864284079323098D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4553844360185711D+0 + V=0.1877882694626914D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4818736094437834D+0 + V=0.1887716321852025D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5074138709260629D+0 + V=0.1894381638175673D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5319061304570707D+0 + V=0.1898454899533629D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5552514978677286D+0 + V=0.1900497929577815D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5981009025246183D+0 + V=0.1900671501924092D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6173990192228116D+0 + V=0.1899837555533510D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6351365239411131D+0 + V=0.1899014113156229D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6512010228227200D+0 + V=0.1898581257705106D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6654758363948120D+0 + V=0.1898804756095753D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6778410414853370D+0 + V=0.1899793610426402D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6881760887484110D+0 + V=0.1901464554844117D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6963645267094598D+0 + V=0.1903533246259542D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7023010617153579D+0 + V=0.1905556158463228D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.7059004636628753D+0 + V=0.1907037155663528D-3 + Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3552470312472575D-1 + V=0.5992997844249967D-4 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.9151176620841283D-1 + V=0.9749059382456978D-4 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1566197930068980D+0 + V=0.1241680804599158D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2265467599271907D+0 + V=0.1437626154299360D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2988242318581361D+0 + V=0.1584200054793902D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3717482419703886D+0 + V=0.1694436550982744D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4440094491758889D+0 + V=0.1776617014018108D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5145337096756642D+0 + V=0.1836132434440077D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5824053672860230D+0 + V=0.1876494727075983D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6468283961043370D+0 + V=0.1899906535336482D-3 + Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6095964259104373D-1 + B=0.1787828275342931D-1 + V=0.8143252820767350D-4 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.8811962270959388D-1 + B=0.3953888740792096D-1 + V=0.9998859890887728D-4 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1165936722428831D+0 + B=0.6378121797722990D-1 + V=0.1156199403068359D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1460232857031785D+0 + B=0.8985890813745037D-1 + V=0.1287632092635513D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1761197110181755D+0 + B=0.1172606510576162D+0 + V=0.1398378643365139D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2066471190463718D+0 + B=0.1456102876970995D+0 + V=0.1491876468417391D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2374076026328152D+0 + B=0.1746153823011775D+0 + V=0.1570855679175456D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2682305474337051D+0 + B=0.2040383070295584D+0 + V=0.1637483948103775D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2989653312142369D+0 + B=0.2336788634003698D+0 + V=0.1693500566632843D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3294762752772209D+0 + B=0.2633632752654219D+0 + V=0.1740322769393633D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3596390887276086D+0 + B=0.2929369098051601D+0 + V=0.1779126637278296D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3893383046398812D+0 + B=0.3222592785275512D+0 + V=0.1810908108835412D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4184653789358347D+0 + B=0.3512004791195743D+0 + V=0.1836529132600190D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4469172319076166D+0 + B=0.3796385677684537D+0 + V=0.1856752841777379D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4745950813276976D+0 + B=0.4074575378263879D+0 + V=0.1872270566606832D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5014034601410262D+0 + B=0.4345456906027828D+0 + V=0.1883722645591307D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5272493404551239D+0 + B=0.4607942515205134D+0 + V=0.1891714324525297D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5520413051846366D+0 + B=0.4860961284181720D+0 + V=0.1896827480450146D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5756887237503077D+0 + B=0.5103447395342790D+0 + V=0.1899628417059528D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1225039430588352D+0 + B=0.2136455922655793D-1 + V=0.1123301829001669D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1539113217321372D+0 + B=0.4520926166137188D-1 + V=0.1253698826711277D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1856213098637712D+0 + B=0.7086468177864818D-1 + V=0.1366266117678531D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2174998728035131D+0 + B=0.9785239488772918D-1 + V=0.1462736856106918D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2494128336938330D+0 + B=0.1258106396267210D+0 + V=0.1545076466685412D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2812321562143480D+0 + B=0.1544529125047001D+0 + V=0.1615096280814007D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3128372276456111D+0 + B=0.1835433512202753D+0 + V=0.1674366639741759D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3441145160177973D+0 + B=0.2128813258619585D+0 + V=0.1724225002437900D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3749567714853510D+0 + B=0.2422913734880829D+0 + V=0.1765810822987288D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4052621732015610D+0 + B=0.2716163748391453D+0 + V=0.1800104126010751D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4349335453522385D+0 + B=0.3007127671240280D+0 + V=0.1827960437331284D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4638776641524965D+0 + B=0.3294470677216479D+0 + V=0.1850140300716308D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4920046410462687D+0 + B=0.3576932543699155D+0 + V=0.1867333507394938D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5192273554861704D+0 + B=0.3853307059757764D+0 + V=0.1880178688638289D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5454609081136522D+0 + B=0.4122425044452694D+0 + V=0.1889278925654758D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5706220661424140D+0 + B=0.4383139587781027D+0 + V=0.1895213832507346D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5946286755181518D+0 + B=0.4634312536300553D+0 + V=0.1898548277397420D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.1905370790924295D+0 + B=0.2371311537781979D-1 + V=0.1349105935937341D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2242518717748009D+0 + B=0.4917878059254806D-1 + V=0.1444060068369326D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2577190808025936D+0 + B=0.7595498960495142D-1 + V=0.1526797390930008D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2908724534927187D+0 + B=0.1036991083191100D+0 + V=0.1598208771406474D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3236354020056219D+0 + B=0.1321348584450234D+0 + V=0.1659354368615331D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3559267359304543D+0 + B=0.1610316571314789D+0 + V=0.1711279910946440D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3876637123676956D+0 + B=0.1901912080395707D+0 + V=0.1754952725601440D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4187636705218842D+0 + B=0.2194384950137950D+0 + V=0.1791247850802529D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4491449019883107D+0 + B=0.2486155334763858D+0 + V=0.1820954300877716D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4787270932425445D+0 + B=0.2775768931812335D+0 + V=0.1844788524548449D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5074315153055574D+0 + B=0.3061863786591120D+0 + V=0.1863409481706220D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5351810507738336D+0 + B=0.3343144718152556D+0 + V=0.1877433008795068D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5619001025975381D+0 + B=0.3618362729028427D+0 + V=0.1887444543705232D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5875144035268046D+0 + B=0.3886297583620408D+0 + V=0.1894009829375006D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6119507308734495D+0 + B=0.4145742277792031D+0 + V=0.1897683345035198D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2619733870119463D+0 + B=0.2540047186389353D-1 + V=0.1517327037467653D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.2968149743237949D+0 + B=0.5208107018543989D-1 + V=0.1587740557483543D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3310451504860488D+0 + B=0.7971828470885599D-1 + V=0.1649093382274097D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3646215567376676D+0 + B=0.1080465999177927D+0 + V=0.1701915216193265D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3974916785279360D+0 + B=0.1368413849366629D+0 + V=0.1746847753144065D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4295967403772029D+0 + B=0.1659073184763559D+0 + V=0.1784555512007570D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4608742854473447D+0 + B=0.1950703730454614D+0 + V=0.1815687562112174D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4912598858949903D+0 + B=0.2241721144376724D+0 + V=0.1840864370663302D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5206882758945558D+0 + B=0.2530655255406489D+0 + V=0.1860676785390006D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5490940914019819D+0 + B=0.2816118409731066D+0 + V=0.1875690583743703D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5764123302025542D+0 + B=0.3096780504593238D+0 + V=0.1886453236347225D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6025786004213506D+0 + B=0.3371348366394987D+0 + V=0.1893501123329645D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6275291964794956D+0 + B=0.3638547827694396D+0 + V=0.1897366184519868D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3348189479861771D+0 + B=0.2664841935537443D-1 + V=0.1643908815152736D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.3699515545855295D+0 + B=0.5424000066843495D-1 + V=0.1696300350907768D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4042003071474669D+0 + B=0.8251992715430854D-1 + V=0.1741553103844483D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4375320100182624D+0 + B=0.1112695182483710D+0 + V=0.1780015282386092D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4699054490335947D+0 + B=0.1402964116467816D+0 + V=0.1812116787077125D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5012739879431952D+0 + B=0.1694275117584291D+0 + V=0.1838323158085421D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5315874883754966D+0 + B=0.1985038235312689D+0 + V=0.1859113119837737D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5607937109622117D+0 + B=0.2273765660020893D+0 + V=0.1874969220221698D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5888393223495521D+0 + B=0.2559041492849764D+0 + V=0.1886375612681076D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6156705979160163D+0 + B=0.2839497251976899D+0 + V=0.1893819575809276D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6412338809078123D+0 + B=0.3113791060500690D+0 + V=0.1897794748256767D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4076051259257167D+0 + B=0.2757792290858463D-1 + V=0.1738963926584846D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4423788125791520D+0 + B=0.5584136834984293D-1 + V=0.1777442359873466D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4760480917328258D+0 + B=0.8457772087727143D-1 + V=0.1810010815068719D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5085838725946297D+0 + B=0.1135975846359248D+0 + V=0.1836920318248129D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5399513637391218D+0 + B=0.1427286904765053D+0 + V=0.1858489473214328D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5701118433636380D+0 + B=0.1718112740057635D+0 + V=0.1875079342496592D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5990240530606021D+0 + B=0.2006944855985351D+0 + V=0.1887080239102310D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6266452685139695D+0 + B=0.2292335090598907D+0 + V=0.1894905752176822D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6529320971415942D+0 + B=0.2572871512353714D+0 + V=0.1898991061200695D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.4791583834610126D+0 + B=0.2826094197735932D-1 + V=0.1809065016458791D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5130373952796940D+0 + B=0.5699871359683649D-1 + V=0.1836297121596799D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5456252429628476D+0 + B=0.8602712528554394D-1 + V=0.1858426916241869D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5768956329682385D+0 + B=0.1151748137221281D+0 + V=0.1875654101134641D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6068186944699046D+0 + B=0.1442811654136362D+0 + V=0.1888240751833503D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6353622248024907D+0 + B=0.1731930321657680D+0 + V=0.1896497383866979D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6624927035731797D+0 + B=0.2017619958756061D+0 + V=0.1900775530219121D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5484933508028488D+0 + B=0.2874219755907391D-1 + V=0.1858525041478814D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.5810207682142106D+0 + B=0.5778312123713695D-1 + V=0.1876248690077947D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6120955197181352D+0 + B=0.8695262371439526D-1 + V=0.1889404439064607D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6416944284294319D+0 + B=0.1160893767057166D+0 + V=0.1898168539265290D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6697926391731260D+0 + B=0.1450378826743251D+0 + V=0.1902779940661772D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6147594390585488D+0 + B=0.2904957622341456D-1 + V=0.1890125641731815D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6455390026356783D+0 + B=0.5823809152617197D-1 + V=0.1899434637795751D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6747258588365477D+0 + B=0.8740384899884715D-1 + V=0.1904520856831751D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + A=0.6772135750395347D+0 + B=0.2919946135808105D-1 + V=0.1905534498734563D-3 + Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) + N=N-1 + RETURN + END + + diff --git a/plugins/DFT_Utils/functional.irp.f b/plugins/DFT_Utils/functional.irp.f new file mode 100644 index 00000000..8bcb7d80 --- /dev/null +++ b/plugins/DFT_Utils/functional.irp.f @@ -0,0 +1,25 @@ +double precision function ex_lda(rho) + include 'constants.include.F' + implicit none + double precision, intent(in) :: rho + ex_lda = cst_lda * rho**(c_4_3) + +end + +BEGIN_PROVIDER [double precision, lda_exchange, (N_states)] + implicit none + integer :: i,j,k,l + double precision :: ex_lda + do l = 1, N_states + lda_exchange(l) = 0.d0 + do j = 1, nucl_num + do i = 1, n_points_radial_grid + do k = 1, n_points_integration_angular + lda_exchange(l) += final_weight_functions_at_grid_points(k,i,j) * & + (ex_lda(one_body_dm_mo_alpha_at_grid_points(k,i,j,l)) + ex_lda(one_body_dm_mo_beta_at_grid_points(k,i,j,l))) + enddo + enddo + enddo + enddo + +END_PROVIDER diff --git a/plugins/DFT_Utils/grid_density.irp.f b/plugins/DFT_Utils/grid_density.irp.f index 59500bb5..ad5e0d51 100644 --- a/plugins/DFT_Utils/grid_density.irp.f +++ b/plugins/DFT_Utils/grid_density.irp.f @@ -1,7 +1,7 @@ -!BEGIN_PROVIDER [integer, n_points_integration_angular_lebedev] -!implicit none -!n_points_integration_angular_lebedev = 50 -!END_PROVIDER + BEGIN_PROVIDER [integer, n_points_integration_angular] + implicit none + n_points_integration_angular = 110 + END_PROVIDER BEGIN_PROVIDER [integer, n_points_radial_grid] implicit none @@ -9,22 +9,33 @@ BEGIN_PROVIDER [integer, n_points_radial_grid] END_PROVIDER - BEGIN_PROVIDER [double precision, angular_quadrature_points, (n_points_integration_angular_lebedev,3) ] -&BEGIN_PROVIDER [double precision, weights_angular_points, (n_points_integration_angular_lebedev)] + BEGIN_PROVIDER [double precision, angular_quadrature_points, (n_points_integration_angular,3) ] +&BEGIN_PROVIDER [double precision, weights_angular_points, (n_points_integration_angular)] implicit none BEGIN_DOC ! weights and grid points for the integration on the angular variables on ! the unit sphere centered on (0,0,0) ! According to the LEBEDEV scheme END_DOC - call cal_quad(n_points_integration_angular_lebedev, angular_quadrature_points,weights_angular_points) + angular_quadrature_points = 0.d0 + weights_angular_points = 0.d0 +!call cal_quad(n_points_integration_angular, angular_quadrature_points,weights_angular_points) include 'constants.include.F' - integer :: i + integer :: i,n double precision :: accu double precision :: degre_rad - degre_rad = 180.d0/pi + degre_rad = pi/180.d0 accu = 0.d0 -!do i = 1, n_points_integration_angular_lebedev + double precision :: x(n_points_integration_angular),y(n_points_integration_angular),z(n_points_integration_angular),w(n_points_integration_angular) + call LD0110(X,Y,Z,W,N) + do i = 1, n_points_integration_angular + angular_quadrature_points(i,1) = x(i) + angular_quadrature_points(i,2) = y(i) + angular_quadrature_points(i,3) = z(i) + weights_angular_points(i) = w(i) * 4.d0 * pi + accu += w(i) + enddo +!do i = 1, n_points_integration_angular ! accu += weights_angular_integration_lebedev(i) ! weights_angular_points(i) = weights_angular_integration_lebedev(i) * 4.d0 * pi ! angular_quadrature_points(i,1) = dcos ( degre_rad * theta_angular_integration_lebedev(i)) & @@ -70,7 +81,7 @@ END_PROVIDER END_PROVIDER -BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_integration_angular_lebedev,n_points_radial_grid,nucl_num)] +BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_integration_angular,n_points_radial_grid,nucl_num)] BEGIN_DOC ! points for integration over space END_DOC @@ -86,7 +97,7 @@ BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_integration_ double precision :: x,r x = grid_points_radial(j) ! x value for the mapping of the [0, +\infty] to [0,1] r = knowles_function(alpha_knowles(int(nucl_charge(i))),m_knowles,x) ! value of the radial coordinate for the integration - do k = 1, n_points_integration_angular_lebedev ! explicit values of the grid points centered around each atom + do k = 1, n_points_integration_angular ! explicit values of the grid points centered around each atom grid_points_per_atom(1,k,j,i) = x_ref + angular_quadrature_points(k,1) * r grid_points_per_atom(2,k,j,i) = y_ref + angular_quadrature_points(k,2) * r grid_points_per_atom(3,k,j,i) = z_ref + angular_quadrature_points(k,3) * r @@ -95,7 +106,7 @@ BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_integration_ enddo END_PROVIDER -BEGIN_PROVIDER [double precision, weight_functions_at_grid_points, (n_points_integration_angular_lebedev,n_points_radial_grid,nucl_num) ] +BEGIN_PROVIDER [double precision, weight_functions_at_grid_points, (n_points_integration_angular,n_points_radial_grid,nucl_num) ] BEGIN_DOC ! Weight function at grid points : w_n(r) according to the equation (22) of Becke original paper (JCP, 88, 1988) ! the "n" discrete variable represents the nucleis which in this array is represented by the last dimension @@ -109,7 +120,7 @@ BEGIN_PROVIDER [double precision, weight_functions_at_grid_points, (n_points_int ! run over all points in space do j = 1, nucl_num ! that are referred to each atom do k = 1, n_points_radial_grid -1 !for each radial grid attached to the "jth" atom - do l = 1, n_points_integration_angular_lebedev ! for each angular point attached to the "jth" atom + do l = 1, n_points_integration_angular ! for each angular point attached to the "jth" atom r(1) = grid_points_per_atom(1,l,k,j) r(2) = grid_points_per_atom(2,l,k,j) r(3) = grid_points_per_atom(3,l,k,j) @@ -129,18 +140,47 @@ BEGIN_PROVIDER [double precision, weight_functions_at_grid_points, (n_points_int END_PROVIDER - BEGIN_PROVIDER [double precision, one_body_dm_mo_alpha_at_grid_points, (n_points_integration_angular_lebedev,n_points_radial_grid,nucl_num) ] -&BEGIN_PROVIDER [double precision, one_body_dm_mo_beta_at_grid_points, (n_points_integration_angular_lebedev,n_points_radial_grid,nucl_num) ] +BEGIN_PROVIDER [double precision, final_weight_functions_at_grid_points, (n_points_integration_angular,n_points_radial_grid,nucl_num) ] + BEGIN_DOC +! Weight function at grid points : w_n(r) according to the equation (22) of Becke original paper (JCP, 88, 1988) +! the "n" discrete variable represents the nucleis which in this array is represented by the last dimension +! and the points are labelled by the other dimensions + END_DOC implicit none integer :: i,j,k,l,m + double precision :: r(3) + double precision :: accu,cell_function_becke + double precision :: tmp_array(nucl_num) + double precision :: contrib_integration,x + double precision :: derivative_knowles_function,knowles_function + ! run over all points in space + do j = 1, nucl_num ! that are referred to each atom + do i = 1, n_points_radial_grid -1 !for each radial grid attached to the "jth" atom + x = grid_points_radial(i) ! x value for the mapping of the [0, +\infty] to [0,1] + do k = 1, n_points_integration_angular ! for each angular point attached to the "jth" atom + contrib_integration = derivative_knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x) & + *knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x)**2 + final_weight_functions_at_grid_points(k,i,j) = weights_angular_points(k) * weight_functions_at_grid_points(k,i,j) * contrib_integration * dr_radial_integral + enddo + enddo + enddo + +END_PROVIDER + + + BEGIN_PROVIDER [double precision, one_body_dm_mo_alpha_at_grid_points, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ] +&BEGIN_PROVIDER [double precision, one_body_dm_mo_beta_at_grid_points, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ] + implicit none + integer :: i,j,k,l,m,i_state double precision :: contrib double precision :: r(3) double precision :: aos_array(ao_num),mos_array(mo_tot_num) + do i_state = 1, N_states do j = 1, nucl_num do k = 1, n_points_radial_grid - do l = 1, n_points_integration_angular_lebedev - one_body_dm_mo_alpha_at_grid_points(l,k,j) = 0.d0 - one_body_dm_mo_beta_at_grid_points(l,k,j) = 0.d0 + do l = 1, n_points_integration_angular + one_body_dm_mo_alpha_at_grid_points(l,k,j,i_state) = 0.d0 + one_body_dm_mo_beta_at_grid_points(l,k,j,i_state) = 0.d0 r(1) = grid_points_per_atom(1,l,k,j) r(2) = grid_points_per_atom(2,l,k,j) r(3) = grid_points_per_atom(3,l,k,j) @@ -149,14 +189,15 @@ END_PROVIDER do m = 1, mo_tot_num do i = 1, mo_tot_num contrib = mos_array(i) * mos_array(m) - one_body_dm_mo_alpha_at_grid_points(l,k,j) += one_body_dm_mo_alpha_average(i,m) * contrib - one_body_dm_mo_beta_at_grid_points(l,k,j) += one_body_dm_mo_beta_average(i,m) * contrib + one_body_dm_mo_alpha_at_grid_points(l,k,j,i_state) += one_body_dm_mo_alpha(i,m,i_state) * contrib + one_body_dm_mo_beta_at_grid_points(l,k,j,i_state) += one_body_dm_mo_beta(i,m,i_state) * contrib enddo enddo enddo enddo enddo + enddo END_PROVIDER diff --git a/plugins/DFT_Utils/integration_3d.irp.f b/plugins/DFT_Utils/integration_3d.irp.f index 4b8d27e8..a665349a 100644 --- a/plugins/DFT_Utils/integration_3d.irp.f +++ b/plugins/DFT_Utils/integration_3d.irp.f @@ -5,11 +5,10 @@ double precision function step_function_becke(x) integer :: i,n_max_becke step_function_becke = f_function_becke(x) - do i = 1, 3 + do i = 1,5 step_function_becke = f_function_becke(step_function_becke) enddo step_function_becke = 0.5d0*(1.d0 - step_function_becke) -! step_function_becke = (1.d0 - step_function_becke) end double precision function f_function_becke(x) diff --git a/plugins/DFT_Utils/integration_radial.irp.f b/plugins/DFT_Utils/integration_radial.irp.f index aeeaf144..0708658f 100644 --- a/plugins/DFT_Utils/integration_radial.irp.f +++ b/plugins/DFT_Utils/integration_radial.irp.f @@ -4,7 +4,7 @@ double precision :: accu integer :: i,j,k,l double precision :: x - double precision :: integrand(n_points_integration_angular_lebedev), weights(n_points_integration_angular_lebedev) + double precision :: integrand(n_points_integration_angular), weights(n_points_integration_angular) double precision :: f_average_angular_alpha,f_average_angular_beta double precision :: derivative_knowles_function,knowles_function @@ -12,7 +12,7 @@ ! according ot equation (6) of the paper of Becke (JCP, (88), 1988) ! Here the m index is referred to the w_m(r) weight functions of equation (22) ! Run over all points of integrations : there are - ! n_points_radial_grid (i) * n_points_integration_angular_lebedev (k) + ! n_points_radial_grid (i) * n_points_integration_angular (k) do j = 1, nucl_num integral_density_alpha_knowles_becke_per_atom(j) = 0.d0 integral_density_beta_knowles_becke_per_atom(j) = 0.d0 @@ -20,9 +20,9 @@ ! Angular integration over the solid angle Omega for a FIXED angular coordinate "r" f_average_angular_alpha = 0.d0 f_average_angular_beta = 0.d0 - do k = 1, n_points_integration_angular_lebedev - f_average_angular_alpha += weights_angular_points(k) * one_body_dm_mo_alpha_at_grid_points(k,i,j) * weight_functions_at_grid_points(k,i,j) - f_average_angular_beta += weights_angular_points(k) * one_body_dm_mo_beta_at_grid_points(k,i,j) * weight_functions_at_grid_points(k,i,j) + do k = 1, n_points_integration_angular + f_average_angular_alpha += weights_angular_points(k) * one_body_dm_mo_alpha_at_grid_points(k,i,j,1) * weight_functions_at_grid_points(k,i,j) + f_average_angular_beta += weights_angular_points(k) * one_body_dm_mo_beta_at_grid_points(k,i,j,1) * weight_functions_at_grid_points(k,i,j) enddo ! x = grid_points_radial(i) ! x value for the mapping of the [0, +\infty] to [0,1] diff --git a/plugins/DFT_Utils/test_integration_3d_density.irp.f b/plugins/DFT_Utils/test_integration_3d_density.irp.f index 3a1428d0..dba02805 100644 --- a/plugins/DFT_Utils/test_integration_3d_density.irp.f +++ b/plugins/DFT_Utils/test_integration_3d_density.irp.f @@ -4,8 +4,47 @@ program pouet touch read_wf print*,'m_knowles = ',m_knowles call routine + call routine3 end + + + +subroutine routine3 + implicit none + integer :: i,j,k,l + double precision :: accu + accu = 0.d0 + do j = 1, nucl_num ! that are referred to each atom + do i = 1, n_points_radial_grid -1 !for each radial grid attached to the "jth" atom + do k = 1, n_points_integration_angular ! for each angular point attached to the "jth" atom + accu += final_weight_functions_at_grid_points(k,i,j) * one_body_dm_mo_alpha_at_grid_points(k,i,j,1) + enddo + enddo + enddo + print*, accu + print*, 'lda_exchange',lda_exchange + +end +subroutine routine2 + implicit none + integer :: i,j,k,l + double precision :: x,y,z + double precision :: r + double precision :: accu + accu = 0.d0 + r = 1.d0 + do k = 1, n_points_integration_angular + x = angular_quadrature_points(k,1) * r + y = angular_quadrature_points(k,2) * r + z = angular_quadrature_points(k,3) * r + accu += weights_angular_points(k) * (x**2 + y**2 + z**2) + enddo + print*, accu + +end + + subroutine routine implicit none integer :: i diff --git a/src/Utils/angular_integration.irp.f b/src/Utils/angular_integration.irp.f index 7ffbd01b..757508a1 100644 --- a/src/Utils/angular_integration.irp.f +++ b/src/Utils/angular_integration.irp.f @@ -4,7 +4,7 @@ BEGIN_PROVIDER [integer, degree_max_integration_lebedev] ! needed for the angular integration according to LEBEDEV formulae END_DOC implicit none - degree_max_integration_lebedev= 7 + degree_max_integration_lebedev= 13 END_PROVIDER @@ -644,14 +644,14 @@ END_PROVIDER weights_angular_integration_lebedev(16) = 0.016604069565742d0 weights_angular_integration_lebedev(17) = 0.016604069565742d0 weights_angular_integration_lebedev(18) = 0.016604069565742d0 - weights_angular_integration_lebedev(19) = -0.029586038961039d0 - weights_angular_integration_lebedev(20) = -0.029586038961039d0 - weights_angular_integration_lebedev(21) = -0.029586038961039d0 - weights_angular_integration_lebedev(22) = -0.029586038961039d0 - weights_angular_integration_lebedev(23) = -0.029586038961039d0 - weights_angular_integration_lebedev(24) = -0.029586038961039d0 - weights_angular_integration_lebedev(25) = -0.029586038961039d0 - weights_angular_integration_lebedev(26) = -0.029586038961039d0 + weights_angular_integration_lebedev(19) = 0.029586038961039d0 + weights_angular_integration_lebedev(20) = 0.029586038961039d0 + weights_angular_integration_lebedev(21) = 0.029586038961039d0 + weights_angular_integration_lebedev(22) = 0.029586038961039d0 + weights_angular_integration_lebedev(23) = 0.029586038961039d0 + weights_angular_integration_lebedev(24) = 0.029586038961039d0 + weights_angular_integration_lebedev(25) = 0.029586038961039d0 + weights_angular_integration_lebedev(26) = 0.029586038961039d0 weights_angular_integration_lebedev(27) = 0.026576207082159d0 weights_angular_integration_lebedev(28) = 0.026576207082159d0 weights_angular_integration_lebedev(29) = 0.026576207082159d0 diff --git a/src/Utils/constants.include.F b/src/Utils/constants.include.F index 4974fd8e..c077eb53 100644 --- a/src/Utils/constants.include.F +++ b/src/Utils/constants.include.F @@ -10,3 +10,7 @@ double precision, parameter :: dtwo_pi = 2.d0*dacos(-1.d0) double precision, parameter :: inv_sq_pi = 1.d0/dsqrt(dacos(-1.d0)) double precision, parameter :: inv_sq_pi_2 = 0.5d0/dsqrt(dacos(-1.d0)) double precision, parameter :: thresh = 1.d-15 +double precision, parameter :: cx_lda = -0.73855876638202234d0 +double precision, parameter :: c_2_4_3 = 2.5198420997897464d0 +double precision, parameter :: cst_lda = -0.93052573634909996d0 +double precision, parameter :: c_4_3 = 1.3333333333333333d0 From 1df5dced1e3e6dc968cdd2e098cbdc9735371493 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 14 Apr 2017 17:33:35 +0200 Subject: [PATCH 54/64] KS LDA is okay --- plugins/DFT_Utils/functional.irp.f | 43 +- plugins/Kohn_Sham/EZFIO.cfg | 54 +++ plugins/Kohn_Sham/Fock_matrix.irp.f | 468 +++++++++++++++++++ plugins/Kohn_Sham/HF_density_matrix_ao.irp.f | 41 ++ plugins/Kohn_Sham/KS_SCF.irp.f | 54 +++ plugins/Kohn_Sham/NEEDED_CHILDREN_MODULES | 1 + plugins/Kohn_Sham/damping_SCF.irp.f | 132 ++++++ plugins/Kohn_Sham/diagonalize_fock.irp.f | 119 +++++ plugins/Kohn_Sham/potential_functional.irp.f | 31 ++ src/AO_Basis/aos_value.irp.f | 1 + src/Utils/constants.include.F | 1 + 11 files changed, 938 insertions(+), 7 deletions(-) create mode 100644 plugins/Kohn_Sham/EZFIO.cfg create mode 100644 plugins/Kohn_Sham/Fock_matrix.irp.f create mode 100644 plugins/Kohn_Sham/HF_density_matrix_ao.irp.f create mode 100644 plugins/Kohn_Sham/KS_SCF.irp.f create mode 100644 plugins/Kohn_Sham/NEEDED_CHILDREN_MODULES create mode 100644 plugins/Kohn_Sham/damping_SCF.irp.f create mode 100644 plugins/Kohn_Sham/diagonalize_fock.irp.f create mode 100644 plugins/Kohn_Sham/potential_functional.irp.f diff --git a/plugins/DFT_Utils/functional.irp.f b/plugins/DFT_Utils/functional.irp.f index 8bcb7d80..e034a244 100644 --- a/plugins/DFT_Utils/functional.irp.f +++ b/plugins/DFT_Utils/functional.irp.f @@ -1,25 +1,54 @@ -double precision function ex_lda(rho) +subroutine ex_lda(rho_a,rho_b,ex,vx_a,vx_b) include 'constants.include.F' implicit none - double precision, intent(in) :: rho - ex_lda = cst_lda * rho**(c_4_3) + double precision, intent(in) :: rho_a,rho_b + double precision, intent(out) :: ex,vx_a,vx_b + double precision :: tmp_a,tmp_b + tmp_a = rho_a**(c_1_3) + tmp_b = rho_b**(c_1_3) + ex = cst_lda * (tmp_a*tmp_a*tmp_a*tmp_a + tmp_b*tmp_b*tmp_b*tmp_b) + vx_a = cst_lda * c_4_3 * tmp_a + vx_b = cst_lda * c_4_3 * tmp_b end -BEGIN_PROVIDER [double precision, lda_exchange, (N_states)] + BEGIN_PROVIDER [double precision, lda_exchange, (N_states)] +&BEGIN_PROVIDER [double precision, lda_ex_potential_alpha_ao,(ao_num_align,ao_num,N_states)] +&BEGIN_PROVIDER [double precision, lda_ex_potential_beta_ao,(ao_num_align,ao_num,N_states)] + implicit none integer :: i,j,k,l - double precision :: ex_lda + integer :: m,n + double precision :: aos_array(ao_num) + double precision :: r(3) + lda_ex_potential_alpha_ao = 0.d0 + lda_ex_potential_beta_ao = 0.d0 do l = 1, N_states lda_exchange(l) = 0.d0 do j = 1, nucl_num do i = 1, n_points_radial_grid do k = 1, n_points_integration_angular - lda_exchange(l) += final_weight_functions_at_grid_points(k,i,j) * & - (ex_lda(one_body_dm_mo_alpha_at_grid_points(k,i,j,l)) + ex_lda(one_body_dm_mo_beta_at_grid_points(k,i,j,l))) + double precision :: rho_a,rho_b,ex + double precision :: vx_a,vx_b + rho_a = one_body_dm_mo_alpha_at_grid_points(k,i,j,l) + rho_b = one_body_dm_mo_beta_at_grid_points(k,i,j,l) + call ex_lda(rho_a,rho_b,ex,vx_a,vx_b) + lda_exchange(l) += final_weight_functions_at_grid_points(k,i,j) * ex + r(1) = grid_points_per_atom(1,k,i,j) + r(2) = grid_points_per_atom(2,k,i,j) + r(3) = grid_points_per_atom(3,k,i,j) + call give_all_aos_at_r(r,aos_array) + do m = 1, ao_num +! lda_ex_potential_ao(m,m,l) += (vx_a + vx_b) * aos_array(m)*aos_array(m) + do n = 1, ao_num + lda_ex_potential_alpha_ao(m,n,l) += (vx_a ) * aos_array(m)*aos_array(n) * final_weight_functions_at_grid_points(k,i,j) + lda_ex_potential_beta_ao(m,n,l) += (vx_b) * aos_array(m)*aos_array(n) * final_weight_functions_at_grid_points(k,i,j) + enddo + enddo enddo enddo enddo enddo END_PROVIDER + diff --git a/plugins/Kohn_Sham/EZFIO.cfg b/plugins/Kohn_Sham/EZFIO.cfg new file mode 100644 index 00000000..33d3a793 --- /dev/null +++ b/plugins/Kohn_Sham/EZFIO.cfg @@ -0,0 +1,54 @@ +[thresh_scf] +type: Threshold +doc: Threshold on the convergence of the Hartree Fock energy +interface: ezfio,provider,ocaml +default: 1.e-10 + +[exchange_functional] +type: character*(256) +doc: name of the exchange functional +interface: ezfio, provider, ocaml +default: "LDA" + + +[correlation_functional] +type: character*(256) +doc: name of the correlation functional +interface: ezfio, provider, ocaml +default: "LDA" + +[HF_exchange] +type: double precision +doc: Percentage of HF exchange in the DFT model +interface: ezfio,provider,ocaml +default: 0. + +[n_it_scf_max] +type: Strictly_positive_int +doc: Maximum number of SCF iterations +interface: ezfio,provider,ocaml +default: 200 + +[level_shift] +type: Positive_float +doc: Energy shift on the virtual MOs to improve SCF convergence +interface: ezfio,provider,ocaml +default: 0.5 + +[mo_guess_type] +type: MO_guess +doc: Initial MO guess. Can be [ Huckel | HCore ] +interface: ezfio,provider,ocaml +default: Huckel + +[energy] +type: double precision +doc: Calculated HF energy +interface: ezfio + +[no_oa_or_av_opt] +type: logical +doc: If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure +interface: ezfio,provider,ocaml +default: False + diff --git a/plugins/Kohn_Sham/Fock_matrix.irp.f b/plugins/Kohn_Sham/Fock_matrix.irp.f new file mode 100644 index 00000000..9c91ddc9 --- /dev/null +++ b/plugins/Kohn_Sham/Fock_matrix.irp.f @@ -0,0 +1,468 @@ + BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num_align,mo_tot_num) ] +&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)] + implicit none + BEGIN_DOC + ! Fock matrix on the MO basis. + ! For open shells, the ROHF Fock Matrix is + ! + ! | F-K | F + K/2 | F | + ! |---------------------------------| + ! | F + K/2 | F | F - K/2 | + ! |---------------------------------| + ! | F | F - K/2 | F + K | + ! + ! F = 1/2 (Fa + Fb) + ! + ! K = Fb - Fa + ! + END_DOC + integer :: i,j,n + if (elec_alpha_num == elec_beta_num) then + Fock_matrix_mo = Fock_matrix_alpha_mo + else + + do j=1,elec_beta_num + ! F-K + do i=1,elec_beta_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& + - (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) + enddo + ! F+K/2 + do i=elec_beta_num+1,elec_alpha_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& + + 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) + enddo + ! F + do i=elec_alpha_num+1, mo_tot_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) + enddo + enddo + + do j=elec_beta_num+1,elec_alpha_num + ! F+K/2 + do i=1,elec_beta_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& + + 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) + enddo + ! F + do i=elec_beta_num+1,elec_alpha_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) + enddo + ! F-K/2 + do i=elec_alpha_num+1, mo_tot_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& + - 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) + enddo + enddo + + do j=elec_alpha_num+1, mo_tot_num + ! F + do i=1,elec_beta_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) + enddo + ! F-K/2 + do i=elec_beta_num+1,elec_alpha_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& + - 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) + enddo + ! F+K + do i=elec_alpha_num+1,mo_tot_num + Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) & + + (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) + enddo + enddo + + endif + + do i = 1, mo_tot_num + Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i) + enddo +END_PROVIDER + + + + BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_ao, (ao_num_align, ao_num) ] +&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_ao, (ao_num_align, ao_num) ] + implicit none + BEGIN_DOC + ! Alpha Fock matrix in AO basis set + END_DOC + + integer :: i,j + do j=1,ao_num + !DIR$ VECTOR ALIGNED + do i=1,ao_num + Fock_matrix_alpha_ao(i,j) = Fock_matrix_alpha_no_xc_ao(i,j) + ao_potential_alpha_xc(i,j) + Fock_matrix_beta_ao (i,j) = Fock_matrix_beta_no_xc_ao(i,j) + ao_potential_beta_xc(i,j) + enddo + enddo + +END_PROVIDER + + + BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_no_xc_ao, (ao_num_align, ao_num) ] +&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_no_xc_ao, (ao_num_align, ao_num) ] + implicit none + BEGIN_DOC + ! Mono electronic an Coulomb matrix in AO basis set + END_DOC + + integer :: i,j + do j=1,ao_num + !DIR$ VECTOR ALIGNED + do i=1,ao_num + Fock_matrix_alpha_no_xc_ao(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j) + Fock_matrix_beta_no_xc_ao(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j) + enddo + enddo + +END_PROVIDER + + + + BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num_align, ao_num) ] +&BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta , (ao_num_align, ao_num) ] + use map_module + implicit none + BEGIN_DOC + ! Alpha Fock matrix in AO basis set + END_DOC + + integer :: i,j,k,l,k1,r,s + integer :: i0,j0,k0,l0 + integer*8 :: p,q + double precision :: integral, c0, c1, c2 + double precision :: ao_bielec_integral, local_threshold + double precision, allocatable :: ao_bi_elec_integral_alpha_tmp(:,:) + double precision, allocatable :: ao_bi_elec_integral_beta_tmp(:,:) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_beta_tmp + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_alpha_tmp + + ao_bi_elec_integral_alpha = 0.d0 + ao_bi_elec_integral_beta = 0.d0 + if (do_direct_integrals) then + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, & + !$OMP ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp, c0, c1, c2, & + !$OMP local_threshold)& + !$OMP SHARED(ao_num,ao_num_align,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,& + !$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, & + !$OMP ao_overlap_abs, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta) + + allocate(keys(1), values(1)) + allocate(ao_bi_elec_integral_alpha_tmp(ao_num_align,ao_num), & + ao_bi_elec_integral_beta_tmp(ao_num_align,ao_num)) + ao_bi_elec_integral_alpha_tmp = 0.d0 + ao_bi_elec_integral_beta_tmp = 0.d0 + + q = ao_num*ao_num*ao_num*ao_num + !$OMP DO SCHEDULE(dynamic) + do p=1_8,q + call bielec_integrals_index_reverse(kk,ii,ll,jj,p) + if ( (kk(1)>ao_num).or. & + (ii(1)>ao_num).or. & + (jj(1)>ao_num).or. & + (ll(1)>ao_num) ) then + cycle + endif + k = kk(1) + i = ii(1) + l = ll(1) + j = jj(1) + + if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) & + < ao_integrals_threshold) then + cycle + endif + local_threshold = ao_bielec_integral_schwartz(k,l)*ao_bielec_integral_schwartz(i,j) + if (local_threshold < ao_integrals_threshold) then + cycle + endif + i0 = i + j0 = j + k0 = k + l0 = l + values(1) = 0.d0 + local_threshold = ao_integrals_threshold/local_threshold + do k2=1,8 + if (kk(k2)==0) then + cycle + endif + i = ii(k2) + j = jj(k2) + k = kk(k2) + l = ll(k2) + c0 = HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l) + c1 = HF_density_matrix_ao_alpha(k,i) + c2 = HF_density_matrix_ao_beta(k,i) + if ( dabs(c0)+dabs(c1)+dabs(c2) < local_threshold) then + cycle + endif + if (values(1) == 0.d0) then + values(1) = ao_bielec_integral(k0,l0,i0,j0) + endif + integral = c0 * values(1) + ao_bi_elec_integral_alpha_tmp(i,j) += integral + ao_bi_elec_integral_beta_tmp (i,j) += integral + integral = values(1) + ao_bi_elec_integral_alpha_tmp(l,j) -= c1 * integral + ao_bi_elec_integral_beta_tmp (l,j) -= c2 * integral + enddo + enddo + !$OMP END DO NOWAIT + !$OMP CRITICAL + ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp + !$OMP END CRITICAL + !$OMP CRITICAL + ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp + !$OMP END CRITICAL + deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp) + !$OMP END PARALLEL + else + PROVIDE ao_bielec_integrals_in_map + + integer(omp_lock_kind) :: lck(ao_num) + integer*8 :: i8 + integer :: ii(8), jj(8), kk(8), ll(8), k2 + integer(cache_map_size_kind) :: n_elements_max, n_elements + integer(key_kind), allocatable :: keys(:) + double precision, allocatable :: values(:) + +! !$OMP PARALLEL DEFAULT(NONE) & +! !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, & +! !$OMP n_elements,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)& +! !$OMP SHARED(ao_num,ao_num_align,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,& +! !$OMP ao_integrals_map, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta,HF_exchange) + + call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max) + allocate(keys(n_elements_max), values(n_elements_max)) + allocate(ao_bi_elec_integral_alpha_tmp(ao_num_align,ao_num), & + ao_bi_elec_integral_beta_tmp(ao_num_align,ao_num)) + ao_bi_elec_integral_alpha_tmp = 0.d0 + ao_bi_elec_integral_beta_tmp = 0.d0 + +! !OMP DO SCHEDULE(dynamic) +! !DIR$ NOVECTOR + do i8=0_8,ao_integrals_map%map_size + n_elements = n_elements_max + call get_cache_map(ao_integrals_map,i8,keys,values,n_elements) + do k1=1,n_elements + call bielec_integrals_index_reverse(kk,ii,ll,jj,keys(k1)) + + do k2=1,8 + if (kk(k2)==0) then + cycle + endif + i = ii(k2) + j = jj(k2) + k = kk(k2) + l = ll(k2) + integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(k1) + ao_bi_elec_integral_alpha_tmp(i,j) += integral + ao_bi_elec_integral_beta_tmp (i,j) += integral + integral = values(k1) + ao_bi_elec_integral_alpha_tmp(l,j) -= HF_exchange * (HF_density_matrix_ao_alpha(k,i) * integral) + ao_bi_elec_integral_beta_tmp (l,j) -= HF_exchange * (HF_density_matrix_ao_beta (k,i) * integral) + enddo + enddo + enddo +! !$OMP END DO NOWAIT +! !$OMP CRITICAL + ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp +! !$OMP END CRITICAL +! !$OMP CRITICAL + ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp +! !$OMP END CRITICAL + deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp) +! !$OMP END PARALLEL + + endif + +END_PROVIDER + + + + + + +BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_mo, (mo_tot_num_align,mo_tot_num) ] + implicit none + BEGIN_DOC + ! Fock matrix on the MO basis + END_DOC + double precision, allocatable :: T(:,:) + allocate ( T(ao_num_align,mo_tot_num) ) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T + call dgemm('N','N', ao_num, mo_tot_num, ao_num, & + 1.d0, Fock_matrix_alpha_ao,size(Fock_matrix_alpha_ao,1), & + mo_coef, size(mo_coef,1), & + 0.d0, T, ao_num_align) + call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, & + 1.d0, mo_coef,size(mo_coef,1), & + T, size(T,1), & + 0.d0, Fock_matrix_alpha_mo, mo_tot_num_align) + deallocate(T) +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot_num) ] + implicit none + BEGIN_DOC + ! Fock matrix on the MO basis + END_DOC + double precision, allocatable :: T(:,:) + allocate ( T(ao_num_align,mo_tot_num) ) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T + call dgemm('N','N', ao_num, mo_tot_num, ao_num, & + 1.d0, Fock_matrix_beta_ao,size(Fock_matrix_beta_ao,1), & + mo_coef, size(mo_coef,1), & + 0.d0, T, ao_num_align) + call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, & + 1.d0, mo_coef,size(mo_coef,1), & + T, size(T,1), & + 0.d0, Fock_matrix_beta_mo, mo_tot_num_align) + deallocate(T) +END_PROVIDER + + BEGIN_PROVIDER [ double precision, HF_energy ] +&BEGIN_PROVIDER [ double precision, two_electron_energy] +&BEGIN_PROVIDER [ double precision, one_electron_energy] + implicit none + BEGIN_DOC + ! Hartree-Fock energy + END_DOC + HF_energy = nuclear_repulsion + + integer :: i,j + double precision :: accu_mono,accu_fock + one_electron_energy = 0.d0 + two_electron_energy = 0.d0 + do j=1,ao_num + do i=1,ao_num + two_electron_energy += 0.5d0 * ( ao_bi_elec_integral_alpha(i,j) * HF_density_matrix_ao_alpha(i,j) & + +ao_bi_elec_integral_beta(i,j) * HF_density_matrix_ao_beta(i,j) ) + one_electron_energy += ao_mono_elec_integral(i,j) * (HF_density_matrix_ao_alpha(i,j) + HF_density_matrix_ao_beta (i,j) ) + enddo + enddo + print*, 'one_electron_energy = ',one_electron_energy + print*, 'two_electron_energy = ',two_electron_energy + print*, 'e_exchange_dft = ',(1.d0 - HF_exchange) * e_exchange_dft +!print*, 'accu_cor = ',e_correlation_dft + HF_energy += (1.d0 - HF_exchange) * e_exchange_dft + e_correlation_dft + one_electron_energy + two_electron_energy +!print*, 'HF_energy ' + +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ] + implicit none + BEGIN_DOC + ! Fock matrix in AO basis set + END_DOC + + if ( (elec_alpha_num == elec_beta_num).and. & + (level_shift == 0.) ) & + then + integer :: i,j + do j=1,ao_num + !DIR$ VECTOR ALIGNED + do i=1,ao_num_align + Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j) + enddo + enddo + else + double precision, allocatable :: T(:,:), M(:,:) + integer :: ierr + ! F_ao = S C F_mo C^t S + allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num),stat=ierr) + if (ierr /=0 ) then + print *, irp_here, ' : allocation failed' + endif + +! ao_overlap (ao_num,ao_num) . mo_coef (ao_num,mo_tot_num) +! -> M(ao_num,mo_tot_num) + call dgemm('N','N', ao_num,mo_tot_num,ao_num, 1.d0, & + ao_overlap, size(ao_overlap,1), & + mo_coef, size(mo_coef,1), & + 0.d0, & + M, size(M,1)) + +! M(ao_num,mo_tot_num) . Fock_matrix_mo (mo_tot_num,mo_tot_num) +! -> T(ao_num,mo_tot_num) + call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, & + M, size(M,1), & + Fock_matrix_mo, size(Fock_matrix_mo,1), & + 0.d0, & + T, size(T,1)) + +! T(ao_num,mo_tot_num) . mo_coef^T (mo_tot_num,ao_num) +! -> M(ao_num,ao_num) + call dgemm('N','T', ao_num,ao_num,mo_tot_num, 1.d0, & + T, size(T,1), & + mo_coef, size(mo_coef,1), & + 0.d0, & + M, size(M,1)) + +! M(ao_num,ao_num) . ao_overlap (ao_num,ao_num) +! -> Fock_matrix_ao(ao_num,ao_num) + call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, & + M, size(M,1), & + ao_overlap, size(ao_overlap,1), & + 0.d0, & + Fock_matrix_ao, size(Fock_matrix_ao,1)) + + + deallocate(T) + endif +END_PROVIDER + +subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO) + implicit none + integer, intent(in) :: LDFMO ! size(FMO,1) + integer, intent(in) :: LDFAO ! size(FAO,1) + double precision, intent(in) :: FMO(LDFMO,*) + double precision, intent(out) :: FAO(LDFAO,*) + + double precision, allocatable :: T(:,:), M(:,:) + integer :: ierr + ! F_ao = S C F_mo C^t S + allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num),stat=ierr) + if (ierr /=0 ) then + print *, irp_here, ' : allocation failed' + endif + +! ao_overlap (ao_num,ao_num) . mo_coef (ao_num,mo_tot_num) +! -> M(ao_num,mo_tot_num) + call dgemm('N','N', ao_num,mo_tot_num,ao_num, 1.d0, & + ao_overlap, size(ao_overlap,1), & + mo_coef, size(mo_coef,1), & + 0.d0, & + M, size(M,1)) + +! M(ao_num,mo_tot_num) . FMO (mo_tot_num,mo_tot_num) +! -> T(ao_num,mo_tot_num) + call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, & + M, size(M,1), & + FMO, size(FMO,1), & + 0.d0, & + T, size(T,1)) + +! T(ao_num,mo_tot_num) . mo_coef^T (mo_tot_num,ao_num) +! -> M(ao_num,ao_num) + call dgemm('N','T', ao_num,ao_num,mo_tot_num, 1.d0, & + T, size(T,1), & + mo_coef, size(mo_coef,1), & + 0.d0, & + M, size(M,1)) + +! M(ao_num,ao_num) . ao_overlap (ao_num,ao_num) +! -> Fock_matrix_ao(ao_num,ao_num) + call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, & + M, size(M,1), & + ao_overlap, size(ao_overlap,1), & + 0.d0, & + FAO, size(FAO,1)) + deallocate(T,M) +end + diff --git a/plugins/Kohn_Sham/HF_density_matrix_ao.irp.f b/plugins/Kohn_Sham/HF_density_matrix_ao.irp.f new file mode 100644 index 00000000..e8585f59 --- /dev/null +++ b/plugins/Kohn_Sham/HF_density_matrix_ao.irp.f @@ -0,0 +1,41 @@ +BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ] + implicit none + BEGIN_DOC + ! S^-1 x Alpha density matrix in the AO basis x S^-1 + END_DOC + + call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, & + mo_coef, size(mo_coef,1), & + mo_coef, size(mo_coef,1), 0.d0, & + HF_density_matrix_ao_alpha, size(HF_density_matrix_ao_alpha,1)) + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ] + implicit none + BEGIN_DOC + ! S^-1 Beta density matrix in the AO basis x S^-1 + END_DOC + + call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, & + mo_coef, size(mo_coef,1), & + mo_coef, size(mo_coef,1), 0.d0, & + HF_density_matrix_ao_beta, size(HF_density_matrix_ao_beta,1)) + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ] + implicit none + BEGIN_DOC + ! S^-1 Density matrix in the AO basis S^-1 + END_DOC + ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_alpha,1)) + if (elec_alpha_num== elec_beta_num) then + HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_alpha + else + ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_beta ,1)) + HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_beta + endif + +END_PROVIDER + diff --git a/plugins/Kohn_Sham/KS_SCF.irp.f b/plugins/Kohn_Sham/KS_SCF.irp.f new file mode 100644 index 00000000..dead61ee --- /dev/null +++ b/plugins/Kohn_Sham/KS_SCF.irp.f @@ -0,0 +1,54 @@ +program scf + BEGIN_DOC +! Produce `Hartree_Fock` MO orbital +! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ +! output: hartree_fock.energy +! optional: mo_basis.mo_coef + END_DOC + call create_guess + call orthonormalize_mos + call run +end + +subroutine create_guess + implicit none + BEGIN_DOC +! Create an MO guess if no MOs are present in the EZFIO directory + END_DOC + logical :: exists + PROVIDE ezfio_filename + call ezfio_has_mo_basis_mo_coef(exists) + if (.not.exists) then + if (mo_guess_type == "HCore") then + mo_coef = ao_ortho_lowdin_coef + TOUCH mo_coef + mo_label = 'Guess' + call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label) + SOFT_TOUCH mo_coef mo_label + else if (mo_guess_type == "Huckel") then + call huckel_guess + else + print *, 'Unrecognized MO guess type : '//mo_guess_type + stop 1 + endif + endif +end + + +subroutine run + + use bitmasks + implicit none + BEGIN_DOC +! Run SCF calculation + END_DOC + double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem + double precision :: E0 + integer :: i_it, i, j, k + + E0 = HF_energy + + mo_label = "Canonical" + call damping_SCF + +end diff --git a/plugins/Kohn_Sham/NEEDED_CHILDREN_MODULES b/plugins/Kohn_Sham/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..d8c28b56 --- /dev/null +++ b/plugins/Kohn_Sham/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Integrals_Bielec MOGuess Bitmask DFT_Utils diff --git a/plugins/Kohn_Sham/damping_SCF.irp.f b/plugins/Kohn_Sham/damping_SCF.irp.f new file mode 100644 index 00000000..aa6f02b0 --- /dev/null +++ b/plugins/Kohn_Sham/damping_SCF.irp.f @@ -0,0 +1,132 @@ +subroutine damping_SCF + implicit none + double precision :: E + double precision, allocatable :: D_alpha(:,:), D_beta(:,:) + double precision :: E_new + double precision, allocatable :: D_new_alpha(:,:), D_new_beta(:,:), F_new(:,:) + double precision, allocatable :: delta_alpha(:,:), delta_beta(:,:) + double precision :: lambda, E_half, a, b, delta_D, delta_E, E_min + + integer :: i,j,k + logical :: saving + character :: save_char + + allocate( & + D_alpha( ao_num_align, ao_num ), & + D_beta( ao_num_align, ao_num ), & + F_new( ao_num_align, ao_num ), & + D_new_alpha( ao_num_align, ao_num ), & + D_new_beta( ao_num_align, ao_num ), & + delta_alpha( ao_num_align, ao_num ), & + delta_beta( ao_num_align, ao_num )) + + do j=1,ao_num + do i=1,ao_num + D_alpha(i,j) = HF_density_matrix_ao_alpha(i,j) + D_beta (i,j) = HF_density_matrix_ao_beta (i,j) + enddo + enddo + + + call write_time(output_hartree_fock) + + write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & + '====','================','================','================', '====' + write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & + ' N ', 'Energy ', 'Energy diff ', 'Density diff ', 'Save' + write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & + '====','================','================','================', '====' + + E = HF_energy + 1.d0 + E_min = HF_energy + delta_D = 0.d0 + do k=1,n_it_scf_max + + delta_E = HF_energy - E + E = HF_energy + + if ( (delta_E < 0.d0).and.(dabs(delta_E) < thresh_scf) ) then + exit + endif + + saving = E < E_min + if (saving) then + call save_mos + save_char = 'X' + E_min = E + else + save_char = ' ' + endif + + write(output_hartree_fock,'(I4,1X,F16.10, 1X, F16.10, 1X, F16.10, 3X, A )') & + k, E, delta_E, delta_D, save_char + + D_alpha = HF_density_matrix_ao_alpha + D_beta = HF_density_matrix_ao_beta + mo_coef = eigenvectors_fock_matrix_mo + TOUCH mo_coef + + D_new_alpha = HF_density_matrix_ao_alpha + D_new_beta = HF_density_matrix_ao_beta + F_new = Fock_matrix_ao + E_new = HF_energy + + delta_alpha = D_new_alpha - D_alpha + delta_beta = D_new_beta - D_beta + + lambda = .5d0 + E_half = 0.d0 + do while (E_half > E) + HF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha + HF_density_matrix_ao_beta = D_beta + lambda * delta_beta + TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta + mo_coef = eigenvectors_fock_matrix_mo + TOUCH mo_coef + E_half = HF_energy + if ((E_half > E).and.(E_new < E)) then + lambda = 1.d0 + exit + else if ((E_half > E).and.(lambda > 5.d-4)) then + lambda = 0.5d0 * lambda + E_new = E_half + else + exit + endif + enddo + + a = (E_new + E - 2.d0*E_half)*2.d0 + b = -E_new - 3.d0*E + 4.d0*E_half + lambda = -lambda*b/(a+1.d-16) + D_alpha = (1.d0-lambda) * D_alpha + lambda * D_new_alpha + D_beta = (1.d0-lambda) * D_beta + lambda * D_new_beta + delta_E = HF_energy - E + do j=1,ao_num + do i=1,ao_num + delta_D = delta_D + & + (D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j))*(D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j)) + & + (D_beta (i,j) - HF_density_matrix_ao_beta (i,j))*(D_beta (i,j) - HF_density_matrix_ao_beta (i,j)) + enddo + enddo + delta_D = dsqrt(delta_D/dble(ao_num)**2) + HF_density_matrix_ao_alpha = D_alpha + HF_density_matrix_ao_beta = D_beta + TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta + mo_coef = eigenvectors_fock_matrix_mo + TOUCH mo_coef + + + enddo + write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') '====','================','================','================', '====' + write(output_hartree_fock,*) + + if(.not.no_oa_or_av_opt)then + call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label,1) + endif + + call write_double(output_hartree_fock, E_min, 'Hartree-Fock energy') + call ezfio_set_hartree_fock_energy(E_min) + + call write_time(output_hartree_fock) + + deallocate(D_alpha,D_beta,F_new,D_new_alpha,D_new_beta,delta_alpha,delta_beta) +end diff --git a/plugins/Kohn_Sham/diagonalize_fock.irp.f b/plugins/Kohn_Sham/diagonalize_fock.irp.f new file mode 100644 index 00000000..c80077b3 --- /dev/null +++ b/plugins/Kohn_Sham/diagonalize_fock.irp.f @@ -0,0 +1,119 @@ + BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ] +&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ] + implicit none + BEGIN_DOC + ! Diagonal Fock matrix in the MO basis + END_DOC + + integer :: i,j + integer :: liwork, lwork, n, info + integer, allocatable :: iwork(:) + double precision, allocatable :: work(:), F(:,:), S(:,:) + + + allocate( F(mo_tot_num_align,mo_tot_num) ) + do j=1,mo_tot_num + do i=1,mo_tot_num + F(i,j) = Fock_matrix_mo(i,j) + enddo + enddo + if(no_oa_or_av_opt)then + integer :: iorb,jorb + do i = 1, n_act_orb + iorb = list_act(i) + do j = 1, n_inact_orb + jorb = list_inact(j) + F(iorb,jorb) = 0.d0 + F(jorb,iorb) = 0.d0 + enddo + do j = 1, n_virt_orb + jorb = list_virt(j) + F(iorb,jorb) = 0.d0 + F(jorb,iorb) = 0.d0 + enddo + do j = 1, n_core_orb + jorb = list_core(j) + F(iorb,jorb) = 0.d0 + F(jorb,iorb) = 0.d0 + enddo + enddo + endif + + + + + ! Insert level shift here + do i = elec_beta_num+1, elec_alpha_num + F(i,i) += 0.5d0*level_shift + enddo + + do i = elec_alpha_num+1, mo_tot_num + F(i,i) += level_shift + enddo + + n = mo_tot_num + lwork = 1+6*n + 2*n*n + liwork = 3 + 5*n + + allocate(work(lwork), iwork(liwork) ) + + lwork = -1 + liwork = -1 + + call dsyevd( 'V', 'U', mo_tot_num, F, & + size(F,1), diagonal_Fock_matrix_mo, & + work, lwork, iwork, liwork, info) + + if (info /= 0) then + print *, irp_here//' failed : ', info + stop 1 + endif + lwork = int(work(1)) + liwork = iwork(1) + deallocate(work,iwork) + allocate(work(lwork), iwork(liwork) ) + + call dsyevd( 'V', 'U', mo_tot_num, F, & + size(F,1), diagonal_Fock_matrix_mo, & + work, lwork, iwork, liwork, info) + + if (info /= 0) then + print *, irp_here//' failed : ', info + stop 1 + endif + + call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, & + mo_coef, size(mo_coef,1), F, size(F,1), & + 0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1)) + deallocate(work, iwork, F) + + +! endif + +END_PROVIDER + +BEGIN_PROVIDER [double precision, diagonal_Fock_matrix_mo_sum, (mo_tot_num)] + implicit none + BEGIN_DOC + ! diagonal element of the fock matrix calculated as the sum over all the interactions + ! with all the electrons in the RHF determinant + ! diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij + END_DOC + integer :: i,j + double precision :: accu + do j = 1,elec_alpha_num + accu = 0.d0 + do i = 1, elec_alpha_num + accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j) + enddo + diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j) + enddo + do j = elec_alpha_num+1,mo_tot_num + accu = 0.d0 + do i = 1, elec_alpha_num + accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j) + enddo + diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j) + enddo + +END_PROVIDER diff --git a/plugins/Kohn_Sham/potential_functional.irp.f b/plugins/Kohn_Sham/potential_functional.irp.f new file mode 100644 index 00000000..3502581b --- /dev/null +++ b/plugins/Kohn_Sham/potential_functional.irp.f @@ -0,0 +1,31 @@ + BEGIN_PROVIDER [double precision, ao_potential_alpha_xc, (ao_num_align, ao_num)] +&BEGIN_PROVIDER [double precision, ao_potential_beta_xc, (ao_num_align, ao_num)] + implicit none + integer :: i,j,k,l + ao_potential_alpha_xc = 0.d0 + ao_potential_beta_xc = 0.d0 +!if(exchange_functional == "LDA")then + do i = 1, ao_num + do j = 1, ao_num + ao_potential_alpha_xc(i,j) = (1.d0 - HF_exchange) * lda_ex_potential_alpha_ao(i,j,1) + ao_potential_beta_xc(i,j) = (1.d0 - HF_exchange) * lda_ex_potential_beta_ao(i,j,1) + enddo + enddo +!endif +END_PROVIDER + +BEGIN_PROVIDER [double precision, e_exchange_dft] + implicit none +!if(exchange_functional == "LDA")then + e_exchange_dft = lda_exchange(1) +!endif + +END_PROVIDER + +BEGIN_PROVIDER [double precision, e_correlation_dft] + implicit none +!if(correlation_functional == "LDA")then + e_correlation_dft = 0.d0 +!endif + +END_PROVIDER diff --git a/src/AO_Basis/aos_value.irp.f b/src/AO_Basis/aos_value.irp.f index a531ce50..4876844c 100644 --- a/src/AO_Basis/aos_value.irp.f +++ b/src/AO_Basis/aos_value.irp.f @@ -26,6 +26,7 @@ double precision function ao_value(i,r) do m=1,ao_prim_num(i) beta = ao_expo_ordered_transp(m,i) accu += ao_coef_normalized_ordered_transp(m,i) * dexp(-beta*r2) +! accu += ao_coef_transp(m,i) * dexp(-beta*r2) enddo ao_value = accu * dx * dy * dz diff --git a/src/Utils/constants.include.F b/src/Utils/constants.include.F index c077eb53..4655a4fc 100644 --- a/src/Utils/constants.include.F +++ b/src/Utils/constants.include.F @@ -14,3 +14,4 @@ double precision, parameter :: cx_lda = -0.73855876638202234d0 double precision, parameter :: c_2_4_3 = 2.5198420997897464d0 double precision, parameter :: cst_lda = -0.93052573634909996d0 double precision, parameter :: c_4_3 = 1.3333333333333333d0 +double precision, parameter :: c_1_3 = 0.3333333333333333d0 From 59cb6c44023ae1ac8a2e8cf9ad331830dc038ee1 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 14 Apr 2017 19:08:39 +0200 Subject: [PATCH 55/64] added core integrals --- plugins/core_integrals/.gitignore | 5 +++ plugins/core_integrals/AO_Basis | 1 + plugins/core_integrals/Bitmask | 1 + plugins/core_integrals/Electrons | 1 + plugins/core_integrals/Ezfio_files | 1 + plugins/core_integrals/Integrals_Bielec | 1 + plugins/core_integrals/Integrals_Monoelec | 1 + plugins/core_integrals/MO_Basis | 1 + plugins/core_integrals/Makefile | 16 +++++++++ .../core_integrals/NEEDED_CHILDREN_MODULES | 1 + plugins/core_integrals/Nuclei | 1 + plugins/core_integrals/Pseudo | 1 + plugins/core_integrals/README.rst | 12 +++++++ plugins/core_integrals/Utils | 1 + plugins/core_integrals/ZMQ | 1 + plugins/core_integrals/core_integrals.main | Bin 0 -> 11014911 bytes .../core_integrals/core_integrals.main.irp.f | 7 ++++ plugins/core_integrals/core_quantities.irp.f | 32 ++++++++++++++++++ 18 files changed, 84 insertions(+) create mode 100644 plugins/core_integrals/.gitignore create mode 120000 plugins/core_integrals/AO_Basis create mode 120000 plugins/core_integrals/Bitmask create mode 120000 plugins/core_integrals/Electrons create mode 120000 plugins/core_integrals/Ezfio_files create mode 120000 plugins/core_integrals/Integrals_Bielec create mode 120000 plugins/core_integrals/Integrals_Monoelec create mode 120000 plugins/core_integrals/MO_Basis create mode 100644 plugins/core_integrals/Makefile create mode 100644 plugins/core_integrals/NEEDED_CHILDREN_MODULES create mode 120000 plugins/core_integrals/Nuclei create mode 120000 plugins/core_integrals/Pseudo create mode 100644 plugins/core_integrals/README.rst create mode 120000 plugins/core_integrals/Utils create mode 120000 plugins/core_integrals/ZMQ create mode 100755 plugins/core_integrals/core_integrals.main create mode 100644 plugins/core_integrals/core_integrals.main.irp.f create mode 100644 plugins/core_integrals/core_quantities.irp.f diff --git a/plugins/core_integrals/.gitignore b/plugins/core_integrals/.gitignore new file mode 100644 index 00000000..7ac9fbf6 --- /dev/null +++ b/plugins/core_integrals/.gitignore @@ -0,0 +1,5 @@ +IRPF90_temp/ +IRPF90_man/ +irpf90.make +irpf90_entities +tags \ No newline at end of file diff --git a/plugins/core_integrals/AO_Basis b/plugins/core_integrals/AO_Basis new file mode 120000 index 00000000..bee933ae --- /dev/null +++ b/plugins/core_integrals/AO_Basis @@ -0,0 +1 @@ +/home/giner/qp_bis/quantum_package/src/AO_Basis \ No newline at end of file diff --git a/plugins/core_integrals/Bitmask b/plugins/core_integrals/Bitmask new file mode 120000 index 00000000..2f693e1c --- /dev/null +++ b/plugins/core_integrals/Bitmask @@ -0,0 +1 @@ +/home/giner/qp_bis/quantum_package/src/Bitmask \ No newline at end of file diff --git a/plugins/core_integrals/Electrons b/plugins/core_integrals/Electrons new file mode 120000 index 00000000..c29d5ab7 --- /dev/null +++ b/plugins/core_integrals/Electrons @@ -0,0 +1 @@ +/home/giner/qp_bis/quantum_package/src/Electrons \ No newline at end of file diff --git a/plugins/core_integrals/Ezfio_files b/plugins/core_integrals/Ezfio_files new file mode 120000 index 00000000..07172795 --- /dev/null +++ b/plugins/core_integrals/Ezfio_files @@ -0,0 +1 @@ +/home/giner/qp_bis/quantum_package/src/Ezfio_files \ No newline at end of file diff --git a/plugins/core_integrals/Integrals_Bielec b/plugins/core_integrals/Integrals_Bielec new file mode 120000 index 00000000..fe90d314 --- /dev/null +++ b/plugins/core_integrals/Integrals_Bielec @@ -0,0 +1 @@ +/home/giner/qp_bis/quantum_package/src/Integrals_Bielec \ No newline at end of file diff --git a/plugins/core_integrals/Integrals_Monoelec b/plugins/core_integrals/Integrals_Monoelec new file mode 120000 index 00000000..ef392ff9 --- /dev/null +++ b/plugins/core_integrals/Integrals_Monoelec @@ -0,0 +1 @@ +/home/giner/qp_bis/quantum_package/src/Integrals_Monoelec \ No newline at end of file diff --git a/plugins/core_integrals/MO_Basis b/plugins/core_integrals/MO_Basis new file mode 120000 index 00000000..55d01a67 --- /dev/null +++ b/plugins/core_integrals/MO_Basis @@ -0,0 +1 @@ +/home/giner/qp_bis/quantum_package/src/MO_Basis \ No newline at end of file diff --git a/plugins/core_integrals/Makefile b/plugins/core_integrals/Makefile new file mode 100644 index 00000000..bfcd2493 --- /dev/null +++ b/plugins/core_integrals/Makefile @@ -0,0 +1,16 @@ +IRPF90 = irpf90 #-a -d +FC = gfortran +FCFLAGS= -O2 -ffree-line-length-none -I . +NINJA = ninja +AR = ar +RANLIB = ranlib + +SRC= +OBJ= +LIB= + +include irpf90.make +export + +irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile + $(IRPF90) diff --git a/plugins/core_integrals/NEEDED_CHILDREN_MODULES b/plugins/core_integrals/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..6a4d0040 --- /dev/null +++ b/plugins/core_integrals/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Integrals_Monoelec Integrals_Bielec Bitmask diff --git a/plugins/core_integrals/Nuclei b/plugins/core_integrals/Nuclei new file mode 120000 index 00000000..a21d375b --- /dev/null +++ b/plugins/core_integrals/Nuclei @@ -0,0 +1 @@ +/home/giner/qp_bis/quantum_package/src/Nuclei \ No newline at end of file diff --git a/plugins/core_integrals/Pseudo b/plugins/core_integrals/Pseudo new file mode 120000 index 00000000..69623db7 --- /dev/null +++ b/plugins/core_integrals/Pseudo @@ -0,0 +1 @@ +/home/giner/qp_bis/quantum_package/src/Pseudo \ No newline at end of file diff --git a/plugins/core_integrals/README.rst b/plugins/core_integrals/README.rst new file mode 100644 index 00000000..589e0a00 --- /dev/null +++ b/plugins/core_integrals/README.rst @@ -0,0 +1,12 @@ +============== +core_integrals +============== + +Needed Modules +============== +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. +Documentation +============= +.. 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z<^69{YX;|J(qO@y_z5Z1e>51-;yvW6CRe!0@*2aLU^J%!DxdI1Mjaz&z_@DjrLV3w zyKfWAq8Lxn3nzbo1S7Nr0}6F!w^vQcycj9WmK20mGG5(pKOF(#(|hinIsr#QhC8=3 z+nuYvw@5!v0$-3mK7I%$7+EOIbo%u;xGF5l{F$|cn(Nkb5Dl~cQl3kB!V0ez_9O|g zxtEQ5l%X@8jVHczWqiD2!yUM|8vNv{<|TB4POJm8((Zu-Y^1%{4b$UBaL5Uls9+X?gAp!%MvB^()8>u8 Oh6Kpbwt8 Date: Fri, 14 Apr 2017 19:09:50 +0200 Subject: [PATCH 56/64] mend --- src/MO_Basis/rotate_mos.irp.f | 8 ++++++++ 1 file changed, 8 insertions(+) create mode 100644 src/MO_Basis/rotate_mos.irp.f diff --git a/src/MO_Basis/rotate_mos.irp.f b/src/MO_Basis/rotate_mos.irp.f new file mode 100644 index 00000000..a1c03bcd --- /dev/null +++ b/src/MO_Basis/rotate_mos.irp.f @@ -0,0 +1,8 @@ +program rotate + implicit none + integer :: iorb,jorb + print*, 'which mos would you like to rotate' + read(5,*)iorb,jorb + call mix_mo_jk(iorb,jorb) + call save_mos +end From 54abf1ddc4692a3eecb3c254b3fddcf241c5e0eb Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Fri, 14 Apr 2017 19:23:12 +0200 Subject: [PATCH 57/64] Beginning logn range integrals --- src/Integrals_Bielec/EZFIO.cfg | 16 ++++++++++ src/Integrals_Bielec/ao_bi_integrals.irp.f | 37 ++++++++++++++++------ 2 files changed, 44 insertions(+), 9 deletions(-) diff --git a/src/Integrals_Bielec/EZFIO.cfg b/src/Integrals_Bielec/EZFIO.cfg index 4e7e494f..db965d69 100644 --- a/src/Integrals_Bielec/EZFIO.cfg +++ b/src/Integrals_Bielec/EZFIO.cfg @@ -51,3 +51,19 @@ doc: If || < ao_integrals_threshold then is zero interface: ezfio,provider,ocaml default: 1.e-15 ezfio_name: threshold_mo + +[mu_erf] +type: double precision +doc: cutting of the interaction in the range separated model +interface: ezfio,provider,ocaml +default: 0.5 +ezfio_name: mu_erf + + +[long_range] +type: logical +doc: if true, compute all the integrals using the long range interaction +interface: ezfio,provider,ocaml +default: False +ezfio_name: long_range + diff --git a/src/Integrals_Bielec/ao_bi_integrals.irp.f b/src/Integrals_Bielec/ao_bi_integrals.irp.f index 196bfce4..54719612 100644 --- a/src/Integrals_Bielec/ao_bi_integrals.irp.f +++ b/src/Integrals_Bielec/ao_bi_integrals.irp.f @@ -158,7 +158,7 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l) q_inv = 1.d0/qq schwartz_kl(s,r) = general_primitive_integral(dim1, & Q_new,Q_center,fact_q,qq,q_inv,iorder_q, & - Q_new,Q_center,fact_q,qq,q_inv,iorder_q) & + Q_new,Q_center,fact_q,qq,q_inv,iorder_q) & * coef2 schwartz_kl(0,r) = max(schwartz_kl(0,r),schwartz_kl(s,r)) enddo @@ -471,9 +471,15 @@ double precision function general_primitive_integral(dim, & ! Gaussian Product ! ---------------- - + double precision :: p_plus_q + if(long_range)then + p_plus_q = (p+q) * ((p*q)/(p+q) + mu_erf*mu_erf)/(mu_erf*mu_erf) + else + p_plus_q = (p+q) + endif pq = p_inv*0.5d0*q_inv - pq_inv = 0.5d0/(p+q) + + pq_inv = 0.5d0/p_plus_q p10_1 = q*pq ! 1/(2p) p01_1 = p*pq ! 1/(2q) pq_inv_2 = pq_inv+pq_inv @@ -548,7 +554,7 @@ double precision function general_primitive_integral(dim, & return endif - rho = p*q *pq_inv_2 + rho = p*q *pq_inv_2 ! le rho qui va bien dist = (P_center(1) - Q_center(1))*(P_center(1) - Q_center(1)) + & (P_center(2) - Q_center(2))*(P_center(2) - Q_center(2)) + & (P_center(3) - Q_center(3))*(P_center(3) - Q_center(3)) @@ -574,7 +580,8 @@ double precision function general_primitive_integral(dim, & double precision :: rint_sum accu = accu + rint_sum(n_pt_out,const,d1) - general_primitive_integral = fact_p * fact_q * accu *pi_5_2*p_inv*q_inv/dsqrt(p+q) + ! change p+q in dsqrt + general_primitive_integral = fact_p * fact_q * accu *pi_5_2*p_inv*q_inv/dsqrt(p_plus_q) end @@ -620,10 +627,16 @@ double precision function ERI(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y, ASSERT (gama >= 0.d0) p = alpha + beta q = delta + gama + double precision :: p_plus_q + if(long_range)then + p_plus_q = (p+q) * ((p*q)/(p+q) + mu_erf*mu_erf)/(mu_erf*mu_erf) + else + p_plus_q = (p+q) + endif ASSERT (p+q >= 0.d0) n_pt = ishft( nx+ny+nz,1 ) - coeff = pi_5_2 / (p * q * dsqrt(p+q)) + coeff = pi_5_2 / (p * q * dsqrt(p_plus_q)) if (n_pt == 0) then ERI = coeff return @@ -650,15 +663,21 @@ subroutine integrale_new(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q integer :: i, n_iter, n_pt, j double precision :: I_f, pq_inv, p10_1, p10_2, p01_1, p01_2,rho,pq_inv_2 integer :: ix,iy,iz, jx,jy,jz, sx,sy,sz + double precision :: p_plus_q j = ishft(n_pt,-1) ASSERT (n_pt > 1) - pq_inv = 0.5d0/(p+q) + if(long_range)then + p_plus_q = (p+q) * ((p*q)/(p+q) + mu_erf*mu_erf)/(mu_erf*mu_erf) + else + p_plus_q = (p+q) + endif + pq_inv = 0.5d0/(p_plus_q) pq_inv_2 = pq_inv + pq_inv p10_1 = 0.5d0/p p01_1 = 0.5d0/q - p10_2 = 0.5d0 * q /(p * q + p * p) - p01_2 = 0.5d0 * p /(q * q + q * p) + p10_2 = 0.5d0 * q /(p * p_plus_q) + p01_2 = 0.5d0 * p /(q * p_plus_q) double precision :: B00(n_pt_max_integrals) double precision :: B10(n_pt_max_integrals), B01(n_pt_max_integrals) double precision :: t1(n_pt_max_integrals), t2(n_pt_max_integrals) From 1bb2d5ebcd1e211cd285b97b41858a72d3d6abc8 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Sat, 15 Apr 2017 19:15:10 +0200 Subject: [PATCH 58/64] Trying to handle two sets of integrals --- plugins/Integrals_erf/EZFIO.cfg | 84 + plugins/Integrals_erf/NEEDED_CHILDREN_MODULES | 1 + plugins/Integrals_erf/ao_bi_integrals.irp.f | 1121 +++++++++++++ .../Integrals_erf/ao_bi_integrals_erf.irp.f | 570 +++++++ ...ao_bielec_integrals_erf_in_map_slave.irp.f | 175 +++ .../ao_bielec_integrals_in_map_slave.irp.f | 225 +++ plugins/Integrals_erf/gauss_legendre.irp.f | 66 + plugins/Integrals_erf/integrals_3_index.irp.f | 22 + plugins/Integrals_erf/map_integrals.irp.f | 717 +++++++++ .../map_integrals_long_range.irp.f | 611 +++++++ plugins/Integrals_erf/mo_bi_integrals.irp.f | 1400 +++++++++++++++++ .../Integrals_erf/mo_bi_integrals_erf.irp.f | 616 ++++++++ plugins/Integrals_erf/providers_ao_erf.irp.f | 119 ++ .../Integrals_erf/providers_ao_standard.irp.f | 116 ++ plugins/Integrals_erf/qp_ao_ints.irp.f | 32 + plugins/Integrals_erf/read_write.irp.f | 47 + .../test_bitmasks_integrals.irp.f | 33 + plugins/core_integrals/AO_Basis | 1 - plugins/core_integrals/Bitmask | 1 - plugins/core_integrals/Electrons | 1 - plugins/core_integrals/Ezfio_files | 1 - plugins/core_integrals/Integrals_Bielec | 1 - plugins/core_integrals/Integrals_Monoelec | 1 - plugins/core_integrals/MO_Basis | 1 - plugins/core_integrals/Makefile | 16 - plugins/core_integrals/Nuclei | 1 - plugins/core_integrals/Pseudo | 1 - plugins/core_integrals/Utils | 1 - plugins/core_integrals/ZMQ | 1 - plugins/core_integrals/core_integrals.main | Bin 11014911 -> 0 bytes 30 files changed, 5955 insertions(+), 27 deletions(-) create mode 100644 plugins/Integrals_erf/EZFIO.cfg create mode 100644 plugins/Integrals_erf/NEEDED_CHILDREN_MODULES create mode 100644 plugins/Integrals_erf/ao_bi_integrals.irp.f create mode 100644 plugins/Integrals_erf/ao_bi_integrals_erf.irp.f create mode 100644 plugins/Integrals_erf/ao_bielec_integrals_erf_in_map_slave.irp.f create mode 100644 plugins/Integrals_erf/ao_bielec_integrals_in_map_slave.irp.f create mode 100644 plugins/Integrals_erf/gauss_legendre.irp.f create mode 100644 plugins/Integrals_erf/integrals_3_index.irp.f create mode 100644 plugins/Integrals_erf/map_integrals.irp.f create mode 100644 plugins/Integrals_erf/map_integrals_long_range.irp.f create mode 100644 plugins/Integrals_erf/mo_bi_integrals.irp.f create mode 100644 plugins/Integrals_erf/mo_bi_integrals_erf.irp.f create mode 100644 plugins/Integrals_erf/providers_ao_erf.irp.f create mode 100644 plugins/Integrals_erf/providers_ao_standard.irp.f create mode 100644 plugins/Integrals_erf/qp_ao_ints.irp.f create mode 100644 plugins/Integrals_erf/read_write.irp.f create mode 100644 plugins/Integrals_erf/test_bitmasks_integrals.irp.f delete mode 120000 plugins/core_integrals/AO_Basis delete mode 120000 plugins/core_integrals/Bitmask delete mode 120000 plugins/core_integrals/Electrons delete mode 120000 plugins/core_integrals/Ezfio_files delete mode 120000 plugins/core_integrals/Integrals_Bielec delete mode 120000 plugins/core_integrals/Integrals_Monoelec delete mode 120000 plugins/core_integrals/MO_Basis delete mode 100644 plugins/core_integrals/Makefile delete mode 120000 plugins/core_integrals/Nuclei delete mode 120000 plugins/core_integrals/Pseudo delete mode 120000 plugins/core_integrals/Utils delete mode 120000 plugins/core_integrals/ZMQ delete mode 100755 plugins/core_integrals/core_integrals.main diff --git a/plugins/Integrals_erf/EZFIO.cfg b/plugins/Integrals_erf/EZFIO.cfg new file mode 100644 index 00000000..fb08245f --- /dev/null +++ b/plugins/Integrals_erf/EZFIO.cfg @@ -0,0 +1,84 @@ +[do_direct_integrals] +type: logical +doc: Compute integrals on the fly +interface: ezfio,provider,ocaml +default: False +ezfio_name: direct + +[no_vvvv_integrals] +type: logical +doc: If True, computes all integrals except for the integrals having 4 virtual index +interface: ezfio,provider,ocaml +default: False +ezfio_name: no_vvvv_integrals + +[no_ivvv_integrals] +type: logical +doc: Can be switched on only if no_vvvv_integrals is True, then do not computes the integrals having 3 virtual index and 1 belonging to the core inactive active orbitals +interface: ezfio,provider,ocaml +default: False +ezfio_name: no_ivvv_integrals + +[no_vvv_integrals] +type: logical +doc: Can be switched on only if no_vvvv_integrals is True, then do not computes the integrals having 3 virtual orbitals +interface: ezfio,provider,ocaml +default: False +ezfio_name: no_vvv_integrals + +[disk_access_mo_integrals] +type: Disk_access +doc: Read/Write MO integrals from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + +[disk_access_ao_integrals_standard] +type: Disk_access +doc: Read/Write AO integrals_standard from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + + +[disk_access_mo_integrals_standard] +type: Disk_access +doc: Read/Write MO integrals_standard from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + +[disk_access_ao_integrals] +type: Disk_access +doc: Read/Write AO integrals from/to disk [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + + + +[ao_integrals_threshold] +type: Threshold +doc: If || < ao_integrals_threshold then is zero +interface: ezfio,provider,ocaml +default: 1.e-15 +ezfio_name: threshold_ao + +[mo_integrals_threshold] +type: Threshold +doc: If || < ao_integrals_threshold then is zero +interface: ezfio,provider,ocaml +default: 1.e-15 +ezfio_name: threshold_mo + +[mu_erf] +type: double precision +doc: cutting of the interaction in the range separated model +interface: ezfio,provider,ocaml +default: 0.5 +ezfio_name: mu_erf + + +[long_range] +type: logical +doc: if true, compute all the integrals using the long range interaction +interface: ezfio,provider,ocaml +default: False +ezfio_name: long_range + diff --git a/plugins/Integrals_erf/NEEDED_CHILDREN_MODULES b/plugins/Integrals_erf/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..152711f3 --- /dev/null +++ b/plugins/Integrals_erf/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Pseudo Bitmask ZMQ diff --git a/plugins/Integrals_erf/ao_bi_integrals.irp.f b/plugins/Integrals_erf/ao_bi_integrals.irp.f new file mode 100644 index 00000000..b4c9adb5 --- /dev/null +++ b/plugins/Integrals_erf/ao_bi_integrals.irp.f @@ -0,0 +1,1121 @@ +double precision function ao_bielec_integral(i,j,k,l) + implicit none + BEGIN_DOC + ! integral of the AO basis or (ij|kl) + ! i(r1) j(r1) 1/r12 k(r2) l(r2) + END_DOC + + integer,intent(in) :: i,j,k,l + integer :: p,q,r,s + double precision :: I_center(3),J_center(3),K_center(3),L_center(3) + integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3) + double precision :: integral + include 'Utils/constants.include.F' + double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp + double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq + integer :: iorder_p(3), iorder_q(3) + double precision :: ao_bielec_integral_schwartz_accel + + if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then + ao_bielec_integral = ao_bielec_integral_schwartz_accel(i,j,k,l) + return + endif + + dim1 = n_pt_max_integrals + + num_i = ao_nucl(i) + num_j = ao_nucl(j) + num_k = ao_nucl(k) + num_l = ao_nucl(l) + ao_bielec_integral = 0.d0 + + if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then + do p = 1, 3 + I_power(p) = ao_power(i,p) + J_power(p) = ao_power(j,p) + K_power(p) = ao_power(k,p) + L_power(p) = ao_power(l,p) + I_center(p) = nucl_coord(num_i,p) + J_center(p) = nucl_coord(num_j,p) + K_center(p) = nucl_coord(num_k,p) + L_center(p) = nucl_coord(num_l,p) + enddo + + double precision :: coef1, coef2, coef3, coef4 + double precision :: p_inv,q_inv + double precision :: general_primitive_integral + + do p = 1, ao_prim_num(i) + coef1 = ao_coef_normalized_ordered_transp(p,i) + do q = 1, ao_prim_num(j) + coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) + call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,& + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), & + I_power,J_power,I_center,J_center,dim1) + p_inv = 1.d0/pp + do r = 1, ao_prim_num(k) + coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) + do s = 1, ao_prim_num(l) + coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) + call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& + ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & + K_power,L_power,K_center,L_center,dim1) + q_inv = 1.d0/qq + integral = general_primitive_integral(dim1, & + P_new,P_center,fact_p,pp,p_inv,iorder_p, & + Q_new,Q_center,fact_q,qq,q_inv,iorder_q) + ao_bielec_integral = ao_bielec_integral + coef4 * integral + enddo ! s + enddo ! r + enddo ! q + enddo ! p + + else + + do p = 1, 3 + I_power(p) = ao_power(i,p) + J_power(p) = ao_power(j,p) + K_power(p) = ao_power(k,p) + L_power(p) = ao_power(l,p) + enddo + double precision :: ERI + + do p = 1, ao_prim_num(i) + coef1 = ao_coef_normalized_ordered_transp(p,i) + do q = 1, ao_prim_num(j) + coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) + do r = 1, ao_prim_num(k) + coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) + do s = 1, ao_prim_num(l) + coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) + integral = ERI( & + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& + I_power(1),J_power(1),K_power(1),L_power(1), & + I_power(2),J_power(2),K_power(2),L_power(2), & + I_power(3),J_power(3),K_power(3),L_power(3)) + ao_bielec_integral = ao_bielec_integral + coef4 * integral + enddo ! s + enddo ! r + enddo ! q + enddo ! p + + endif + +end + +double precision function ao_bielec_integral_schwartz_accel(i,j,k,l) + implicit none + BEGIN_DOC + ! integral of the AO basis or (ij|kl) + ! i(r1) j(r1) 1/r12 k(r2) l(r2) + END_DOC + integer,intent(in) :: i,j,k,l + integer :: p,q,r,s + double precision :: I_center(3),J_center(3),K_center(3),L_center(3) + integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3) + double precision :: integral + include 'Utils/constants.include.F' + double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp + double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq + integer :: iorder_p(3), iorder_q(3) + double precision, allocatable :: schwartz_kl(:,:) + double precision :: schwartz_ij + + dim1 = n_pt_max_integrals + + num_i = ao_nucl(i) + num_j = ao_nucl(j) + num_k = ao_nucl(k) + num_l = ao_nucl(l) + ao_bielec_integral_schwartz_accel = 0.d0 + double precision :: thr + thr = ao_integrals_threshold*ao_integrals_threshold + + allocate(schwartz_kl(0:ao_prim_num(l),0:ao_prim_num(k))) + + + if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then + do p = 1, 3 + I_power(p) = ao_power(i,p) + J_power(p) = ao_power(j,p) + K_power(p) = ao_power(k,p) + L_power(p) = ao_power(l,p) + I_center(p) = nucl_coord(num_i,p) + J_center(p) = nucl_coord(num_j,p) + K_center(p) = nucl_coord(num_k,p) + L_center(p) = nucl_coord(num_l,p) + enddo + + schwartz_kl(0,0) = 0.d0 + do r = 1, ao_prim_num(k) + coef1 = ao_coef_normalized_ordered_transp(r,k)*ao_coef_normalized_ordered_transp(r,k) + schwartz_kl(0,r) = 0.d0 + do s = 1, ao_prim_num(l) + coef2 = coef1 * ao_coef_normalized_ordered_transp(s,l) * ao_coef_normalized_ordered_transp(s,l) + call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& + ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & + K_power,L_power,K_center,L_center,dim1) + q_inv = 1.d0/qq + schwartz_kl(s,r) = general_primitive_integral(dim1, & + Q_new,Q_center,fact_q,qq,q_inv,iorder_q, & + Q_new,Q_center,fact_q,qq,q_inv,iorder_q) & + * coef2 + schwartz_kl(0,r) = max(schwartz_kl(0,r),schwartz_kl(s,r)) + enddo + schwartz_kl(0,0) = max(schwartz_kl(0,r),schwartz_kl(0,0)) + enddo + + do p = 1, ao_prim_num(i) + double precision :: coef1 + coef1 = ao_coef_normalized_ordered_transp(p,i) + do q = 1, ao_prim_num(j) + double precision :: coef2 + coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) + double precision :: p_inv,q_inv + call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,& + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), & + I_power,J_power,I_center,J_center,dim1) + p_inv = 1.d0/pp + schwartz_ij = general_primitive_integral(dim1, & + P_new,P_center,fact_p,pp,p_inv,iorder_p, & + P_new,P_center,fact_p,pp,p_inv,iorder_p) * & + coef2*coef2 + if (schwartz_kl(0,0)*schwartz_ij < thr) then + cycle + endif + do r = 1, ao_prim_num(k) + if (schwartz_kl(0,r)*schwartz_ij < thr) then + cycle + endif + double precision :: coef3 + coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) + do s = 1, ao_prim_num(l) + double precision :: coef4 + if (schwartz_kl(s,r)*schwartz_ij < thr) then + cycle + endif + coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) + double precision :: general_primitive_integral + call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& + ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & + K_power,L_power,K_center,L_center,dim1) + q_inv = 1.d0/qq + integral = general_primitive_integral(dim1, & + P_new,P_center,fact_p,pp,p_inv,iorder_p, & + Q_new,Q_center,fact_q,qq,q_inv,iorder_q) + ao_bielec_integral_schwartz_accel = ao_bielec_integral_schwartz_accel + coef4 * integral + enddo ! s + enddo ! r + enddo ! q + enddo ! p + + else + + do p = 1, 3 + I_power(p) = ao_power(i,p) + J_power(p) = ao_power(j,p) + K_power(p) = ao_power(k,p) + L_power(p) = ao_power(l,p) + enddo + double precision :: ERI + + schwartz_kl(0,0) = 0.d0 + do r = 1, ao_prim_num(k) + coef1 = ao_coef_normalized_ordered_transp(r,k)*ao_coef_normalized_ordered_transp(r,k) + schwartz_kl(0,r) = 0.d0 + do s = 1, ao_prim_num(l) + coef2 = coef1*ao_coef_normalized_ordered_transp(s,l)*ao_coef_normalized_ordered_transp(s,l) + schwartz_kl(s,r) = ERI( & + ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& + K_power(1),L_power(1),K_power(1),L_power(1), & + K_power(2),L_power(2),K_power(2),L_power(2), & + K_power(3),L_power(3),K_power(3),L_power(3)) * & + coef2 + schwartz_kl(0,r) = max(schwartz_kl(0,r),schwartz_kl(s,r)) + enddo + schwartz_kl(0,0) = max(schwartz_kl(0,r),schwartz_kl(0,0)) + enddo + + do p = 1, ao_prim_num(i) + coef1 = ao_coef_normalized_ordered_transp(p,i) + do q = 1, ao_prim_num(j) + coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) + schwartz_ij = ERI( & + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),& + I_power(1),J_power(1),I_power(1),J_power(1), & + I_power(2),J_power(2),I_power(2),J_power(2), & + I_power(3),J_power(3),I_power(3),J_power(3))*coef2*coef2 + if (schwartz_kl(0,0)*schwartz_ij < thr) then + cycle + endif + do r = 1, ao_prim_num(k) + if (schwartz_kl(0,r)*schwartz_ij < thr) then + cycle + endif + coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) + do s = 1, ao_prim_num(l) + if (schwartz_kl(s,r)*schwartz_ij < thr) then + cycle + endif + coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) + integral = ERI( & + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& + I_power(1),J_power(1),K_power(1),L_power(1), & + I_power(2),J_power(2),K_power(2),L_power(2), & + I_power(3),J_power(3),K_power(3),L_power(3)) + ao_bielec_integral_schwartz_accel = ao_bielec_integral_schwartz_accel + coef4 * integral + enddo ! s + enddo ! r + enddo ! q + enddo ! p + + endif + deallocate (schwartz_kl) + +end + + +integer function ao_l4(i,j,k,l) + implicit none + BEGIN_DOC +! Computes the product of l values of i,j,k,and l + END_DOC + integer, intent(in) :: i,j,k,l + ao_l4 = ao_l(i)*ao_l(j)*ao_l(k)*ao_l(l) +end + + + +subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value) + implicit none + use map_module + + BEGIN_DOC + ! Compute AO 1/r12 integrals for all i and fixed j,k,l + END_DOC + + include 'Utils/constants.include.F' + integer, intent(in) :: j,k,l,sze + real(integral_kind), intent(out) :: buffer_value(sze) + double precision :: ao_bielec_integral + + integer :: i + + if (ao_overlap_abs(j,l) < thresh) then + buffer_value = 0._integral_kind + return + endif + if (ao_bielec_integral_schwartz(j,l) < thresh ) then + buffer_value = 0._integral_kind + return + endif + + do i = 1, ao_num + if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then + buffer_value(i) = 0._integral_kind + cycle + endif + if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh ) then + buffer_value(i) = 0._integral_kind + cycle + endif + !DIR$ FORCEINLINE + buffer_value(i) = ao_bielec_integral(i,k,j,l) + enddo + +end + +double precision function general_primitive_integral(dim, & + P_new,P_center,fact_p,p,p_inv,iorder_p, & + Q_new,Q_center,fact_q,q,q_inv,iorder_q) + implicit none + BEGIN_DOC + ! Computes the integral where p,q,r,s are Gaussian primitives + END_DOC + integer,intent(in) :: dim + include 'Utils/constants.include.F' + double precision, intent(in) :: P_new(0:max_dim,3),P_center(3),fact_p,p,p_inv + double precision, intent(in) :: Q_new(0:max_dim,3),Q_center(3),fact_q,q,q_inv + integer, intent(in) :: iorder_p(3) + integer, intent(in) :: iorder_q(3) + + double precision :: r_cut,gama_r_cut,rho,dist + double precision :: dx(0:max_dim),Ix_pol(0:max_dim),dy(0:max_dim),Iy_pol(0:max_dim),dz(0:max_dim),Iz_pol(0:max_dim) + integer :: n_Ix,n_Iy,n_Iz,nx,ny,nz + double precision :: bla + integer :: ix,iy,iz,jx,jy,jz,i + double precision :: a,b,c,d,e,f,accu,pq,const + double precision :: pq_inv, p10_1, p10_2, p01_1, p01_2,pq_inv_2 + integer :: n_pt_tmp,n_pt_out, iorder + double precision :: d1(0:max_dim),d_poly(0:max_dim),rint,d1_screened(0:max_dim) + + general_primitive_integral = 0.d0 + + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: dx,Ix_pol,dy,Iy_pol,dz,Iz_pol + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: d1, d_poly + + ! Gaussian Product + ! ---------------- + double precision :: p_plus_q + p_plus_q = (p+q) + pq = p_inv*0.5d0*q_inv + + pq_inv = 0.5d0/p_plus_q + p10_1 = q*pq ! 1/(2p) + p01_1 = p*pq ! 1/(2q) + pq_inv_2 = pq_inv+pq_inv + p10_2 = pq_inv_2 * p10_1*q !0.5d0*q/(pq + p*p) + p01_2 = pq_inv_2 * p01_1*p !0.5d0*p/(q*q + pq) + + + accu = 0.d0 + iorder = iorder_p(1)+iorder_q(1)+iorder_p(1)+iorder_q(1) + !DIR$ VECTOR ALIGNED + do ix=0,iorder + Ix_pol(ix) = 0.d0 + enddo + n_Ix = 0 + do ix = 0, iorder_p(1) + if (abs(P_new(ix,1)) < thresh) cycle + a = P_new(ix,1) + do jx = 0, iorder_q(1) + d = a*Q_new(jx,1) + if (abs(d) < thresh) cycle + !DEC$ FORCEINLINE + call give_polynom_mult_center_x(P_center(1),Q_center(1),ix,jx,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dx,nx) + !DEC$ FORCEINLINE + call add_poly_multiply(dx,nx,d,Ix_pol,n_Ix) + enddo + enddo + if (n_Ix == -1) then + return + endif + iorder = iorder_p(2)+iorder_q(2)+iorder_p(2)+iorder_q(2) + !DIR$ VECTOR ALIGNED + do ix=0, iorder + Iy_pol(ix) = 0.d0 + enddo + n_Iy = 0 + do iy = 0, iorder_p(2) + if (abs(P_new(iy,2)) > thresh) then + b = P_new(iy,2) + do jy = 0, iorder_q(2) + e = b*Q_new(jy,2) + if (abs(e) < thresh) cycle + !DEC$ FORCEINLINE + call give_polynom_mult_center_x(P_center(2),Q_center(2),iy,jy,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dy,ny) + !DEC$ FORCEINLINE + call add_poly_multiply(dy,ny,e,Iy_pol,n_Iy) + enddo + endif + enddo + if (n_Iy == -1) then + return + endif + + iorder = iorder_p(3)+iorder_q(3)+iorder_p(3)+iorder_q(3) + do ix=0,iorder + Iz_pol(ix) = 0.d0 + enddo + n_Iz = 0 + do iz = 0, iorder_p(3) + if (abs(P_new(iz,3)) > thresh) then + c = P_new(iz,3) + do jz = 0, iorder_q(3) + f = c*Q_new(jz,3) + if (abs(f) < thresh) cycle + !DEC$ FORCEINLINE + call give_polynom_mult_center_x(P_center(3),Q_center(3),iz,jz,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dz,nz) + !DEC$ FORCEINLINE + call add_poly_multiply(dz,nz,f,Iz_pol,n_Iz) + enddo + endif + enddo + if (n_Iz == -1) then + return + endif + + rho = p*q *pq_inv_2 ! le rho qui va bien + dist = (P_center(1) - Q_center(1))*(P_center(1) - Q_center(1)) + & + (P_center(2) - Q_center(2))*(P_center(2) - Q_center(2)) + & + (P_center(3) - Q_center(3))*(P_center(3) - Q_center(3)) + const = dist*rho + + n_pt_tmp = n_Ix+n_Iy + do i=0,n_pt_tmp + d_poly(i)=0.d0 + enddo + + !DEC$ FORCEINLINE + call multiply_poly(Ix_pol,n_Ix,Iy_pol,n_Iy,d_poly,n_pt_tmp) + if (n_pt_tmp == -1) then + return + endif + n_pt_out = n_pt_tmp+n_Iz + do i=0,n_pt_out + d1(i)=0.d0 + enddo + + !DEC$ FORCEINLINE + call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out) + double precision :: rint_sum + accu = accu + rint_sum(n_pt_out,const,d1) + + ! change p+q in dsqrt + general_primitive_integral = fact_p * fact_q * accu *pi_5_2*p_inv*q_inv/dsqrt(p_plus_q) +end + + +double precision function ERI(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z) + implicit none + BEGIN_DOC + ! ATOMIC PRIMTIVE bielectronic integral between the 4 primitives :: + ! primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) + ! primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) + ! primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) + ! primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2) + END_DOC + double precision, intent(in) :: delta,gama,alpha,beta + integer, intent(in) :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z + integer :: a_x_2,b_x_2,c_x_2,d_x_2,a_y_2,b_y_2,c_y_2,d_y_2,a_z_2,b_z_2,c_z_2,d_z_2 + integer :: i,j,k,l,n_pt + integer :: n_pt_sup + double precision :: p,q,denom,coeff + double precision :: I_f + integer :: nx,ny,nz + include 'Utils/constants.include.F' + nx = a_x+b_x+c_x+d_x + if(iand(nx,1) == 1) then + ERI = 0.d0 + return + endif + + ny = a_y+b_y+c_y+d_y + if(iand(ny,1) == 1) then + ERI = 0.d0 + return + endif + + nz = a_z+b_z+c_z+d_z + if(iand(nz,1) == 1) then + ERI = 0.d0 + return + endif + + ASSERT (alpha >= 0.d0) + ASSERT (beta >= 0.d0) + ASSERT (delta >= 0.d0) + ASSERT (gama >= 0.d0) + p = alpha + beta + q = delta + gama + double precision :: p_plus_q + p_plus_q = (p+q) + ASSERT (p+q >= 0.d0) + n_pt = ishft( nx+ny+nz,1 ) + + coeff = pi_5_2 / (p * q * dsqrt(p_plus_q)) + if (n_pt == 0) then + ERI = coeff + return + endif + + call integrale_new(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt) + + ERI = I_f * coeff +end + + +subroutine integrale_new(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt) + BEGIN_DOC + ! calculate the integral of the polynom :: + ! I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q) + ! between ( 0 ; 1) + END_DOC + + + implicit none + include 'Utils/constants.include.F' + double precision :: p,q + integer :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z + integer :: i, n_iter, n_pt, j + double precision :: I_f, pq_inv, p10_1, p10_2, p01_1, p01_2,rho,pq_inv_2 + integer :: ix,iy,iz, jx,jy,jz, sx,sy,sz + double precision :: p_plus_q + + j = ishft(n_pt,-1) + ASSERT (n_pt > 1) + p_plus_q = (p+q) + pq_inv = 0.5d0/(p_plus_q) + pq_inv_2 = pq_inv + pq_inv + p10_1 = 0.5d0/p + p01_1 = 0.5d0/q + p10_2 = 0.5d0 * q /(p * p_plus_q) + p01_2 = 0.5d0 * p /(q * p_plus_q) + double precision :: B00(n_pt_max_integrals) + double precision :: B10(n_pt_max_integrals), B01(n_pt_max_integrals) + double precision :: t1(n_pt_max_integrals), t2(n_pt_max_integrals) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: t1, t2, B10, B01, B00 + ix = a_x+b_x + jx = c_x+d_x + iy = a_y+b_y + jy = c_y+d_y + iz = a_z+b_z + jz = c_z+d_z + sx = ix+jx + sy = iy+jy + sz = iz+jz + + !DIR$ VECTOR ALIGNED + do i = 1,n_pt + B10(i) = p10_1 - gauleg_t2(i,j)* p10_2 + B01(i) = p01_1 - gauleg_t2(i,j)* p01_2 + B00(i) = gauleg_t2(i,j)*pq_inv + enddo + if (sx > 0) then + call I_x1_new(ix,jx,B10,B01,B00,t1,n_pt) + else + !DIR$ VECTOR ALIGNED + do i = 1,n_pt + t1(i) = 1.d0 + enddo + endif + if (sy > 0) then + call I_x1_new(iy,jy,B10,B01,B00,t2,n_pt) + !DIR$ VECTOR ALIGNED + do i = 1,n_pt + t1(i) = t1(i)*t2(i) + enddo + endif + if (sz > 0) then + call I_x1_new(iz,jz,B10,B01,B00,t2,n_pt) + !DIR$ VECTOR ALIGNED + do i = 1,n_pt + t1(i) = t1(i)*t2(i) + enddo + endif + I_f= 0.d0 + !DIR$ VECTOR ALIGNED + do i = 1,n_pt + I_f += gauleg_w(i,j)*t1(i) + enddo + + + +end + +recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt) + BEGIN_DOC + ! recursive function involved in the bielectronic integral + END_DOC + implicit none + include 'Utils/constants.include.F' + integer, intent(in) :: a,c,n_pt + double precision, intent(in) :: B_10(n_pt_max_integrals),B_01(n_pt_max_integrals),B_00(n_pt_max_integrals) + double precision, intent(out) :: res(n_pt_max_integrals) + double precision :: res2(n_pt_max_integrals) + integer :: i + + if(c<0)then + !DIR$ VECTOR ALIGNED + do i=1,n_pt + res(i) = 0.d0 + enddo + else if (a==0) then + call I_x2_new(c,B_10,B_01,B_00,res,n_pt) + else if (a==1) then + call I_x2_new(c-1,B_10,B_01,B_00,res,n_pt) + !DIR$ VECTOR ALIGNED + do i=1,n_pt + res(i) = c * B_00(i) * res(i) + enddo + else + call I_x1_new(a-2,c,B_10,B_01,B_00,res,n_pt) + call I_x1_new(a-1,c-1,B_10,B_01,B_00,res2,n_pt) + !DIR$ VECTOR ALIGNED + do i=1,n_pt + res(i) = (a-1) * B_10(i) * res(i) & + + c * B_00(i) * res2(i) + enddo + endif +end + +recursive subroutine I_x2_new(c,B_10,B_01,B_00,res,n_pt) + implicit none + BEGIN_DOC + ! recursive function involved in the bielectronic integral + END_DOC + include 'Utils/constants.include.F' + integer, intent(in) :: c, n_pt + double precision, intent(in) :: B_10(n_pt_max_integrals),B_01(n_pt_max_integrals),B_00(n_pt_max_integrals) + double precision, intent(out) :: res(n_pt_max_integrals) + integer :: i + + if(c==1)then + !DIR$ VECTOR ALIGNED + do i=1,n_pt + res(i) = 0.d0 + enddo + elseif(c==0) then + !DIR$ VECTOR ALIGNED + do i=1,n_pt + res(i) = 1.d0 + enddo + else + call I_x1_new(0,c-2,B_10,B_01,B_00,res,n_pt) + !DIR$ VECTOR ALIGNED + do i=1,n_pt + res(i) = (c-1) * B_01(i) * res(i) + enddo + endif +end + + +integer function n_pt_sup(a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z) + implicit none + BEGIN_DOC + ! Returns the upper boundary of the degree of the polynomial involved in the + ! bielctronic integral : + ! Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z) + END_DOC + integer :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z + n_pt_sup = ishft( a_x+b_x+c_x+d_x + a_y+b_y+c_y+d_y + a_z+b_z+c_z+d_z,1 ) +end + + + + +subroutine give_polynom_mult_center_x(P_center,Q_center,a_x,d_x,p,q,n_pt_in,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,d,n_pt_out) + implicit none + BEGIN_DOC + ! subroutine that returns the explicit polynom in term of the "t" + ! variable of the following polynomw : + ! I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q) + END_DOC + integer, intent(in) :: n_pt_in + integer,intent(out) :: n_pt_out + integer, intent(in) :: a_x,d_x + double precision, intent(in) :: P_center, Q_center + double precision, intent(in) :: p,q,pq_inv,p10_1,p01_1,p10_2,p01_2,pq_inv_2 + include 'Utils/constants.include.F' + double precision,intent(out) :: d(0:max_dim) + double precision :: accu + accu = 0.d0 + ASSERT (n_pt_in >= 0) + ! pq_inv = 0.5d0/(p+q) + ! pq_inv_2 = 1.d0/(p+q) + ! p10_1 = 0.5d0/p + ! p01_1 = 0.5d0/q + ! p10_2 = 0.5d0 * q /(p * q + p * p) + ! p01_2 = 0.5d0 * p /(q * q + q * p) + double precision :: B10(0:2), B01(0:2), B00(0:2),C00(0:2),D00(0:2) + B10(0) = p10_1 + B10(1) = 0.d0 + B10(2) = - p10_2 + ! B10 = p01_1 - t**2 * p10_2 + B01(0) = p01_1 + B01(1) = 0.d0 + B01(2) = - p01_2 + ! B01 = p01_1- t**2 * pq_inv + B00(0) = 0.d0 + B00(1) = 0.d0 + B00(2) = pq_inv + ! B00 = t**2 * pq_inv + do i = 0,n_pt_in + d(i) = 0.d0 + enddo + integer :: n_pt1,dim,i + n_pt1 = n_pt_in + ! C00 = -q/(p+q)*(Px-Qx) * t^2 + C00(0) = 0.d0 + C00(1) = 0.d0 + C00(2) = -q*(P_center-Q_center) * pq_inv_2 + ! D00 = -p/(p+q)*(Px-Qx) * t^2 + D00(0) = 0.d0 + D00(1) = 0.d0 + D00(2) = -p*(Q_center-P_center) * pq_inv_2 + !D00(2) = -p*(Q_center(1)-P_center(1)) /(p+q) + !DIR$ FORCEINLINE + call I_x1_pol_mult(a_x,d_x,B10,B01,B00,C00,D00,d,n_pt1,n_pt_in) + n_pt_out = n_pt1 + if(n_pt1<0)then + n_pt_out = -1 + do i = 0,n_pt_in + d(i) = 0.d0 + enddo + return + endif + +end + +subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) + implicit none + BEGIN_DOC + ! recursive function involved in the bielectronic integral + END_DOC + integer , intent(in) :: n_pt_in + include 'Utils/constants.include.F' + double precision,intent(inout) :: d(0:max_dim) + integer,intent(inout) :: nd + integer, intent(in) :: a,c + double precision, intent(in) :: B_10(0:2),B_01(0:2),B_00(0:2),C_00(0:2),D_00(0:2) + if( (c>=0).and.(nd>=0) )then + + if (a==1) then + call I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) + else if (a==2) then + call I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) + else if (a>2) then + call I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) + else ! a == 0 + + if( c==0 )then + nd = 0 + d(0) = 1.d0 + return + endif + + call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) + endif + else + nd = -1 + endif +end + +recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) + implicit none + BEGIN_DOC + ! recursive function involved in the bielectronic integral + END_DOC + integer , intent(in) :: n_pt_in + include 'Utils/constants.include.F' + double precision,intent(inout) :: d(0:max_dim) + integer,intent(inout) :: nd + integer, intent(in) :: a,c + double precision, intent(in) :: B_10(0:2),B_01(0:2),B_00(0:2),C_00(0:2),D_00(0:2) + double precision :: X(0:max_dim) + double precision :: Y(0:max_dim) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X,Y + integer :: nx, ix,iy,ny + + ASSERT (a>2) + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT(8) + do ix=0,n_pt_in + X(ix) = 0.d0 + enddo + nx = 0 + if (a==3) then + call I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) + else if (a==4) then + call I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) + else + ASSERT (a>=5) + call I_x1_pol_mult_recurs(a-2,c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) + endif + + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT(8) + do ix=0,nx + X(ix) *= dble(a-1) + enddo + + !DEC$ FORCEINLINE + call multiply_poly(X,nx,B_10,2,d,nd) + + nx = nd + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT(8) + do ix=0,n_pt_in + X(ix) = 0.d0 + enddo + + if (c>0) then + if (a==3) then + call I_x1_pol_mult_a2(c-1,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) + else + ASSERT(a >= 4) + call I_x1_pol_mult_recurs(a-1,c-1,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) + endif + if (c>1) then + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT(8) + do ix=0,nx + X(ix) *= c + enddo + endif + !DEC$ FORCEINLINE + call multiply_poly(X,nx,B_00,2,d,nd) + endif + + ny=0 + + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT(8) + do ix=0,n_pt_in + Y(ix) = 0.d0 + enddo + ASSERT(a > 2) + if (a==3) then + call I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in) + else + ASSERT(a >= 4) + call I_x1_pol_mult_recurs(a-1,c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in) + endif + + !DEC$ FORCEINLINE + call multiply_poly(Y,ny,C_00,2,d,nd) + +end + +recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) + implicit none + BEGIN_DOC + ! recursive function involved in the bielectronic integral + END_DOC + integer , intent(in) :: n_pt_in + include 'Utils/constants.include.F' + double precision,intent(inout) :: d(0:max_dim) + integer,intent(inout) :: nd + integer, intent(in) :: c + double precision, intent(in) :: B_10(0:2),B_01(0:2),B_00(0:2),C_00(0:2),D_00(0:2) + double precision :: X(0:max_dim) + double precision :: Y(0:max_dim) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X,Y + integer :: nx, ix,iy,ny + + if( (c<0).or.(nd<0) )then + nd = -1 + return + endif + + nx = nd + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT(8) + do ix=0,n_pt_in + X(ix) = 0.d0 + enddo + call I_x2_pol_mult(c-1,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) + + if (c>1) then + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT(8) + do ix=0,nx + X(ix) *= dble(c) + enddo + endif + + !DEC$ FORCEINLINE + call multiply_poly(X,nx,B_00,2,d,nd) + + ny=0 + + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT(8) + do ix=0,n_pt_in + Y(ix) = 0.d0 + enddo + call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in) + + !DEC$ FORCEINLINE + call multiply_poly(Y,ny,C_00,2,d,nd) + +end + +recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) + implicit none + BEGIN_DOC + ! recursive function involved in the bielectronic integral + END_DOC + integer , intent(in) :: n_pt_in + include 'Utils/constants.include.F' + double precision,intent(inout) :: d(0:max_dim) + integer,intent(inout) :: nd + integer, intent(in) :: c + double precision, intent(in) :: B_10(0:2),B_01(0:2),B_00(0:2),C_00(0:2),D_00(0:2) + double precision :: X(0:max_dim) + double precision :: Y(0:max_dim) + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X,Y + integer :: nx, ix,iy,ny + + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT(8) + do ix=0,n_pt_in + X(ix) = 0.d0 + enddo + nx = 0 + call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) + + !DEC$ FORCEINLINE + call multiply_poly(X,nx,B_10,2,d,nd) + + nx = nd + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT(8) + do ix=0,n_pt_in + X(ix) = 0.d0 + enddo + + !DIR$ FORCEINLINE + call I_x1_pol_mult_a1(c-1,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) + + if (c>1) then + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT(8) + do ix=0,nx + X(ix) *= dble(c) + enddo + endif + + !DEC$ FORCEINLINE + call multiply_poly(X,nx,B_00,2,d,nd) + + ny=0 + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT(8) + do ix=0,n_pt_in + Y(ix) = 0.d0 + enddo + !DEC$ FORCEINLINE + call I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in) + + !DEC$ FORCEINLINE + call multiply_poly(Y,ny,C_00,2,d,nd) + +end + +recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim) + implicit none + BEGIN_DOC + ! recursive function involved in the bielectronic integral + END_DOC + integer , intent(in) :: dim + include 'Utils/constants.include.F' + double precision :: d(0:max_dim) + integer,intent(inout) :: nd + integer, intent(in) :: c + double precision, intent(in) :: B_10(0:2),B_01(0:2),B_00(0:2),C_00(0:2),D_00(0:2) + integer :: nx, ix,ny + double precision :: X(0:max_dim),Y(0:max_dim) + !DEC$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X, Y + integer :: i + + select case (c) + case (0) + nd = 0 + d(0) = 1.d0 + return + + case (:-1) + nd = -1 + return + + case (1) + nd = 2 + d(0) = D_00(0) + d(1) = D_00(1) + d(2) = D_00(2) + return + + case (2) + nd = 2 + d(0) = B_01(0) + d(1) = B_01(1) + d(2) = B_01(2) + + ny = 2 + Y(0) = D_00(0) + Y(1) = D_00(1) + Y(2) = D_00(2) + + !DEC$ FORCEINLINE + call multiply_poly(Y,ny,D_00,2,d,nd) + return + + case default + + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT(6) + do ix=0,c+c + X(ix) = 0.d0 + enddo + nx = 0 + call I_x2_pol_mult(c-2,B_10,B_01,B_00,C_00,D_00,X,nx,dim) + + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT(6) + do ix=0,nx + X(ix) *= dble(c-1) + enddo + + !DEC$ FORCEINLINE + call multiply_poly(X,nx,B_01,2,d,nd) + + ny = 0 + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT(6) + do ix=0,c+c + Y(ix) = 0.d0 + enddo + call I_x2_pol_mult(c-1,B_10,B_01,B_00,C_00,D_00,Y,ny,dim) + + !DEC$ FORCEINLINE + call multiply_poly(Y,ny,D_00,2,d,nd) + + end select +end + + + + +subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value) + implicit none + use map_module + BEGIN_DOC + ! Parallel client for AO integrals + END_DOC + + integer, intent(in) :: j,l + integer,intent(out) :: n_integrals + integer(key_kind),intent(out) :: buffer_i(ao_num*ao_num) + real(integral_kind),intent(out) :: buffer_value(ao_num*ao_num) + + integer :: i,k + double precision :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2 + double precision :: integral, wall_0 + double precision :: thr + integer :: kk, m, j1, i1 + + thr = ao_integrals_threshold + + n_integrals = 0 + + j1 = j+ishft(l*l-l,-1) + do k = 1, ao_num ! r1 + i1 = ishft(k*k-k,-1) + if (i1 > j1) then + exit + endif + do i = 1, k + i1 += 1 + if (i1 > j1) then + exit + endif + if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then + cycle + endif + if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thr ) then + cycle + endif + !DIR$ FORCEINLINE + integral = ao_bielec_integral(i,k,j,l) ! i,k : r1 j,l : r2 + if (abs(integral) < thr) then + cycle + endif + n_integrals += 1 + !DIR$ FORCEINLINE + call bielec_integrals_index(i,j,k,l,buffer_i(n_integrals)) + buffer_value(n_integrals) = integral + enddo + enddo + +end diff --git a/plugins/Integrals_erf/ao_bi_integrals_erf.irp.f b/plugins/Integrals_erf/ao_bi_integrals_erf.irp.f new file mode 100644 index 00000000..6616883f --- /dev/null +++ b/plugins/Integrals_erf/ao_bi_integrals_erf.irp.f @@ -0,0 +1,570 @@ +double precision function ao_bielec_integral_erf(i,j,k,l) + implicit none + BEGIN_DOC + ! integral of the AO basis or (ij|kl) + ! i(r1) j(r1) 1/r12 k(r2) l(r2) + END_DOC + + integer,intent(in) :: i,j,k,l + integer :: p,q,r,s + double precision :: I_center(3),J_center(3),K_center(3),L_center(3) + integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3) + double precision :: integral + include 'Utils/constants.include.F' + double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp + double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq + integer :: iorder_p(3), iorder_q(3) + double precision :: ao_bielec_integral_schwartz_accel_erf + + if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then + ao_bielec_integral_erf = ao_bielec_integral_schwartz_accel_erf(i,j,k,l) + return + endif + + dim1 = n_pt_max_integrals + + num_i = ao_nucl(i) + num_j = ao_nucl(j) + num_k = ao_nucl(k) + num_l = ao_nucl(l) + ao_bielec_integral_erf = 0.d0 + + if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then + do p = 1, 3 + I_power(p) = ao_power(i,p) + J_power(p) = ao_power(j,p) + K_power(p) = ao_power(k,p) + L_power(p) = ao_power(l,p) + I_center(p) = nucl_coord(num_i,p) + J_center(p) = nucl_coord(num_j,p) + K_center(p) = nucl_coord(num_k,p) + L_center(p) = nucl_coord(num_l,p) + enddo + + double precision :: coef1, coef2, coef3, coef4 + double precision :: p_inv,q_inv + double precision :: general_primitive_integral_erf + + do p = 1, ao_prim_num(i) + coef1 = ao_coef_normalized_ordered_transp(p,i) + do q = 1, ao_prim_num(j) + coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) + call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,& + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), & + I_power,J_power,I_center,J_center,dim1) + p_inv = 1.d0/pp + do r = 1, ao_prim_num(k) + coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) + do s = 1, ao_prim_num(l) + coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) + call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& + ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & + K_power,L_power,K_center,L_center,dim1) + q_inv = 1.d0/qq + integral = general_primitive_integral_erf(dim1, & + P_new,P_center,fact_p,pp,p_inv,iorder_p, & + Q_new,Q_center,fact_q,qq,q_inv,iorder_q) + ao_bielec_integral_erf = ao_bielec_integral_erf + coef4 * integral + enddo ! s + enddo ! r + enddo ! q + enddo ! p + + else + + do p = 1, 3 + I_power(p) = ao_power(i,p) + J_power(p) = ao_power(j,p) + K_power(p) = ao_power(k,p) + L_power(p) = ao_power(l,p) + enddo + double precision :: ERI_erf + + do p = 1, ao_prim_num(i) + coef1 = ao_coef_normalized_ordered_transp(p,i) + do q = 1, ao_prim_num(j) + coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) + do r = 1, ao_prim_num(k) + coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) + do s = 1, ao_prim_num(l) + coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) + integral = ERI_erf( & + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& + I_power(1),J_power(1),K_power(1),L_power(1), & + I_power(2),J_power(2),K_power(2),L_power(2), & + I_power(3),J_power(3),K_power(3),L_power(3)) + ao_bielec_integral_erf = ao_bielec_integral_erf + coef4 * integral + enddo ! s + enddo ! r + enddo ! q + enddo ! p + + endif + +end + +double precision function ao_bielec_integral_schwartz_accel_erf(i,j,k,l) + implicit none + BEGIN_DOC + ! integral of the AO basis or (ij|kl) + ! i(r1) j(r1) 1/r12 k(r2) l(r2) + END_DOC + integer,intent(in) :: i,j,k,l + integer :: p,q,r,s + double precision :: I_center(3),J_center(3),K_center(3),L_center(3) + integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3) + double precision :: integral + include 'Utils/constants.include.F' + double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp + double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq + integer :: iorder_p(3), iorder_q(3) + double precision, allocatable :: schwartz_kl(:,:) + double precision :: schwartz_ij + + dim1 = n_pt_max_integrals + + num_i = ao_nucl(i) + num_j = ao_nucl(j) + num_k = ao_nucl(k) + num_l = ao_nucl(l) + ao_bielec_integral_schwartz_accel_erf = 0.d0 + double precision :: thr + thr = ao_integrals_threshold*ao_integrals_threshold + + allocate(schwartz_kl(0:ao_prim_num(l),0:ao_prim_num(k))) + + + if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then + do p = 1, 3 + I_power(p) = ao_power(i,p) + J_power(p) = ao_power(j,p) + K_power(p) = ao_power(k,p) + L_power(p) = ao_power(l,p) + I_center(p) = nucl_coord(num_i,p) + J_center(p) = nucl_coord(num_j,p) + K_center(p) = nucl_coord(num_k,p) + L_center(p) = nucl_coord(num_l,p) + enddo + + schwartz_kl(0,0) = 0.d0 + do r = 1, ao_prim_num(k) + coef1 = ao_coef_normalized_ordered_transp(r,k)*ao_coef_normalized_ordered_transp(r,k) + schwartz_kl(0,r) = 0.d0 + do s = 1, ao_prim_num(l) + coef2 = coef1 * ao_coef_normalized_ordered_transp(s,l) * ao_coef_normalized_ordered_transp(s,l) + call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& + ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & + K_power,L_power,K_center,L_center,dim1) + q_inv = 1.d0/qq + schwartz_kl(s,r) = general_primitive_integral_erf(dim1, & + Q_new,Q_center,fact_q,qq,q_inv,iorder_q, & + Q_new,Q_center,fact_q,qq,q_inv,iorder_q) & + * coef2 + schwartz_kl(0,r) = max(schwartz_kl(0,r),schwartz_kl(s,r)) + enddo + schwartz_kl(0,0) = max(schwartz_kl(0,r),schwartz_kl(0,0)) + enddo + + do p = 1, ao_prim_num(i) + double precision :: coef1 + coef1 = ao_coef_normalized_ordered_transp(p,i) + do q = 1, ao_prim_num(j) + double precision :: coef2 + coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) + double precision :: p_inv,q_inv + call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,& + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), & + I_power,J_power,I_center,J_center,dim1) + p_inv = 1.d0/pp + schwartz_ij = general_primitive_integral_erf(dim1, & + P_new,P_center,fact_p,pp,p_inv,iorder_p, & + P_new,P_center,fact_p,pp,p_inv,iorder_p) * & + coef2*coef2 + if (schwartz_kl(0,0)*schwartz_ij < thr) then + cycle + endif + do r = 1, ao_prim_num(k) + if (schwartz_kl(0,r)*schwartz_ij < thr) then + cycle + endif + double precision :: coef3 + coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) + do s = 1, ao_prim_num(l) + double precision :: coef4 + if (schwartz_kl(s,r)*schwartz_ij < thr) then + cycle + endif + coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) + double precision :: general_primitive_integral_erf + call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& + ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & + K_power,L_power,K_center,L_center,dim1) + q_inv = 1.d0/qq + integral = general_primitive_integral_erf(dim1, & + P_new,P_center,fact_p,pp,p_inv,iorder_p, & + Q_new,Q_center,fact_q,qq,q_inv,iorder_q) + ao_bielec_integral_schwartz_accel_erf = ao_bielec_integral_schwartz_accel_erf + coef4 * integral + enddo ! s + enddo ! r + enddo ! q + enddo ! p + + else + + do p = 1, 3 + I_power(p) = ao_power(i,p) + J_power(p) = ao_power(j,p) + K_power(p) = ao_power(k,p) + L_power(p) = ao_power(l,p) + enddo + double precision :: ERI_erf + + schwartz_kl(0,0) = 0.d0 + do r = 1, ao_prim_num(k) + coef1 = ao_coef_normalized_ordered_transp(r,k)*ao_coef_normalized_ordered_transp(r,k) + schwartz_kl(0,r) = 0.d0 + do s = 1, ao_prim_num(l) + coef2 = coef1*ao_coef_normalized_ordered_transp(s,l)*ao_coef_normalized_ordered_transp(s,l) + schwartz_kl(s,r) = ERI_erf( & + ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& + K_power(1),L_power(1),K_power(1),L_power(1), & + K_power(2),L_power(2),K_power(2),L_power(2), & + K_power(3),L_power(3),K_power(3),L_power(3)) * & + coef2 + schwartz_kl(0,r) = max(schwartz_kl(0,r),schwartz_kl(s,r)) + enddo + schwartz_kl(0,0) = max(schwartz_kl(0,r),schwartz_kl(0,0)) + enddo + + do p = 1, ao_prim_num(i) + coef1 = ao_coef_normalized_ordered_transp(p,i) + do q = 1, ao_prim_num(j) + coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) + schwartz_ij = ERI_erf( & + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),& + I_power(1),J_power(1),I_power(1),J_power(1), & + I_power(2),J_power(2),I_power(2),J_power(2), & + I_power(3),J_power(3),I_power(3),J_power(3))*coef2*coef2 + if (schwartz_kl(0,0)*schwartz_ij < thr) then + cycle + endif + do r = 1, ao_prim_num(k) + if (schwartz_kl(0,r)*schwartz_ij < thr) then + cycle + endif + coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) + do s = 1, ao_prim_num(l) + if (schwartz_kl(s,r)*schwartz_ij < thr) then + cycle + endif + coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) + integral = ERI_erf( & + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& + I_power(1),J_power(1),K_power(1),L_power(1), & + I_power(2),J_power(2),K_power(2),L_power(2), & + I_power(3),J_power(3),K_power(3),L_power(3)) + ao_bielec_integral_schwartz_accel_erf = ao_bielec_integral_schwartz_accel_erf + coef4 * integral + enddo ! s + enddo ! r + enddo ! q + enddo ! p + + endif + deallocate (schwartz_kl) + +end + + +subroutine compute_ao_bielec_integrals_erf(j,k,l,sze,buffer_value) + implicit none + use map_module + + BEGIN_DOC + ! Compute AO 1/r12 integrals for all i and fixed j,k,l + END_DOC + + include 'Utils/constants.include.F' + integer, intent(in) :: j,k,l,sze + real(integral_kind), intent(out) :: buffer_value(sze) + double precision :: ao_bielec_integral_erf + + integer :: i + + if (ao_overlap_abs(j,l) < thresh) then + buffer_value = 0._integral_kind + return + endif + if (ao_bielec_integral_schwartz(j,l) < thresh ) then + buffer_value = 0._integral_kind + return + endif + + do i = 1, ao_num + if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then + buffer_value(i) = 0._integral_kind + cycle + endif + if (ao_bielec_integral_erf_schwartz(i,k)*ao_bielec_integral_erf_schwartz(j,l) < thresh ) then + buffer_value(i) = 0._integral_kind + cycle + endif + !DIR$ FORCEINLINE + buffer_value(i) = ao_bielec_integral_erf(i,k,j,l) + enddo + +end + +double precision function general_primitive_integral_erf(dim, & + P_new,P_center,fact_p,p,p_inv,iorder_p, & + Q_new,Q_center,fact_q,q,q_inv,iorder_q) + implicit none + BEGIN_DOC + ! Computes the integral where p,q,r,s are Gaussian primitives + END_DOC + integer,intent(in) :: dim + include 'Utils/constants.include.F' + double precision, intent(in) :: P_new(0:max_dim,3),P_center(3),fact_p,p,p_inv + double precision, intent(in) :: Q_new(0:max_dim,3),Q_center(3),fact_q,q,q_inv + integer, intent(in) :: iorder_p(3) + integer, intent(in) :: iorder_q(3) + + double precision :: r_cut,gama_r_cut,rho,dist + double precision :: dx(0:max_dim),Ix_pol(0:max_dim),dy(0:max_dim),Iy_pol(0:max_dim),dz(0:max_dim),Iz_pol(0:max_dim) + integer :: n_Ix,n_Iy,n_Iz,nx,ny,nz + double precision :: bla + integer :: ix,iy,iz,jx,jy,jz,i + double precision :: a,b,c,d,e,f,accu,pq,const + double precision :: pq_inv, p10_1, p10_2, p01_1, p01_2,pq_inv_2 + integer :: n_pt_tmp,n_pt_out, iorder + double precision :: d1(0:max_dim),d_poly(0:max_dim),rint,d1_screened(0:max_dim) + + general_primitive_integral_erf = 0.d0 + + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: dx,Ix_pol,dy,Iy_pol,dz,Iz_pol + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: d1, d_poly + + ! Gaussian Product + ! ---------------- + double precision :: p_plus_q + p_plus_q = (p+q) * ((p*q)/(p+q) + mu_erf*mu_erf)/(mu_erf*mu_erf) + pq = p_inv*0.5d0*q_inv + + pq_inv = 0.5d0/p_plus_q + p10_1 = q*pq ! 1/(2p) + p01_1 = p*pq ! 1/(2q) + pq_inv_2 = pq_inv+pq_inv + p10_2 = pq_inv_2 * p10_1*q !0.5d0*q/(pq + p*p) + p01_2 = pq_inv_2 * p01_1*p !0.5d0*p/(q*q + pq) + + + accu = 0.d0 + iorder = iorder_p(1)+iorder_q(1)+iorder_p(1)+iorder_q(1) + !DIR$ VECTOR ALIGNED + do ix=0,iorder + Ix_pol(ix) = 0.d0 + enddo + n_Ix = 0 + do ix = 0, iorder_p(1) + if (abs(P_new(ix,1)) < thresh) cycle + a = P_new(ix,1) + do jx = 0, iorder_q(1) + d = a*Q_new(jx,1) + if (abs(d) < thresh) cycle + !DEC$ FORCEINLINE + call give_polynom_mult_center_x(P_center(1),Q_center(1),ix,jx,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dx,nx) + !DEC$ FORCEINLINE + call add_poly_multiply(dx,nx,d,Ix_pol,n_Ix) + enddo + enddo + if (n_Ix == -1) then + return + endif + iorder = iorder_p(2)+iorder_q(2)+iorder_p(2)+iorder_q(2) + !DIR$ VECTOR ALIGNED + do ix=0, iorder + Iy_pol(ix) = 0.d0 + enddo + n_Iy = 0 + do iy = 0, iorder_p(2) + if (abs(P_new(iy,2)) > thresh) then + b = P_new(iy,2) + do jy = 0, iorder_q(2) + e = b*Q_new(jy,2) + if (abs(e) < thresh) cycle + !DEC$ FORCEINLINE + call give_polynom_mult_center_x(P_center(2),Q_center(2),iy,jy,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dy,ny) + !DEC$ FORCEINLINE + call add_poly_multiply(dy,ny,e,Iy_pol,n_Iy) + enddo + endif + enddo + if (n_Iy == -1) then + return + endif + + iorder = iorder_p(3)+iorder_q(3)+iorder_p(3)+iorder_q(3) + do ix=0,iorder + Iz_pol(ix) = 0.d0 + enddo + n_Iz = 0 + do iz = 0, iorder_p(3) + if (abs(P_new(iz,3)) > thresh) then + c = P_new(iz,3) + do jz = 0, iorder_q(3) + f = c*Q_new(jz,3) + if (abs(f) < thresh) cycle + !DEC$ FORCEINLINE + call give_polynom_mult_center_x(P_center(3),Q_center(3),iz,jz,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dz,nz) + !DEC$ FORCEINLINE + call add_poly_multiply(dz,nz,f,Iz_pol,n_Iz) + enddo + endif + enddo + if (n_Iz == -1) then + return + endif + + rho = p*q *pq_inv_2 ! le rho qui va bien + dist = (P_center(1) - Q_center(1))*(P_center(1) - Q_center(1)) + & + (P_center(2) - Q_center(2))*(P_center(2) - Q_center(2)) + & + (P_center(3) - Q_center(3))*(P_center(3) - Q_center(3)) + const = dist*rho + + n_pt_tmp = n_Ix+n_Iy + do i=0,n_pt_tmp + d_poly(i)=0.d0 + enddo + + !DEC$ FORCEINLINE + call multiply_poly(Ix_pol,n_Ix,Iy_pol,n_Iy,d_poly,n_pt_tmp) + if (n_pt_tmp == -1) then + return + endif + n_pt_out = n_pt_tmp+n_Iz + do i=0,n_pt_out + d1(i)=0.d0 + enddo + + !DEC$ FORCEINLINE + call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out) + double precision :: rint_sum + accu = accu + rint_sum(n_pt_out,const,d1) + + ! change p+q in dsqrt + general_primitive_integral_erf = fact_p * fact_q * accu *pi_5_2*p_inv*q_inv/dsqrt(p_plus_q) +end + + +double precision function ERI_erf(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z) + implicit none + BEGIN_DOC + ! ATOMIC PRIMTIVE bielectronic integral between the 4 primitives :: + ! primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) + ! primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) + ! primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) + ! primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2) + END_DOC + double precision, intent(in) :: delta,gama,alpha,beta + integer, intent(in) :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z + integer :: a_x_2,b_x_2,c_x_2,d_x_2,a_y_2,b_y_2,c_y_2,d_y_2,a_z_2,b_z_2,c_z_2,d_z_2 + integer :: i,j,k,l,n_pt + integer :: n_pt_sup + double precision :: p,q,denom,coeff + double precision :: I_f + integer :: nx,ny,nz + include 'Utils/constants.include.F' + nx = a_x+b_x+c_x+d_x + if(iand(nx,1) == 1) then + ERI_erf = 0.d0 + return + endif + + ny = a_y+b_y+c_y+d_y + if(iand(ny,1) == 1) then + ERI_erf = 0.d0 + return + endif + + nz = a_z+b_z+c_z+d_z + if(iand(nz,1) == 1) then + ERI_erf = 0.d0 + return + endif + + ASSERT (alpha >= 0.d0) + ASSERT (beta >= 0.d0) + ASSERT (delta >= 0.d0) + ASSERT (gama >= 0.d0) + p = alpha + beta + q = delta + gama + double precision :: p_plus_q + p_plus_q = (p+q) * ((p*q)/(p+q) + mu_erf*mu_erf)/(mu_erf*mu_erf) + ASSERT (p+q >= 0.d0) + n_pt = ishft( nx+ny+nz,1 ) + + coeff = pi_5_2 / (p * q * dsqrt(p_plus_q)) + if (n_pt == 0) then + ERI_erf = coeff + return + endif + + call integrale_new(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt) + + ERI_erf = I_f * coeff +end + + + + +subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value) + implicit none + use map_module + BEGIN_DOC + ! Parallel client for AO integrals + END_DOC + + integer, intent(in) :: j,l + integer,intent(out) :: n_integrals + integer(key_kind),intent(out) :: buffer_i(ao_num*ao_num) + real(integral_kind),intent(out) :: buffer_value(ao_num*ao_num) + + integer :: i,k + double precision :: ao_bielec_integral_erf,cpu_1,cpu_2, wall_1, wall_2 + double precision :: integral, wall_0 + double precision :: thr + integer :: kk, m, j1, i1 + + thr = ao_integrals_threshold + + n_integrals = 0 + + j1 = j+ishft(l*l-l,-1) + do k = 1, ao_num ! r1 + i1 = ishft(k*k-k,-1) + if (i1 > j1) then + exit + endif + do i = 1, k + i1 += 1 + if (i1 > j1) then + exit + endif + if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then + cycle + endif + if (ao_bielec_integral_erf_schwartz(i,k)*ao_bielec_integral_erf_schwartz(j,l) < thr ) then + cycle + endif + !DIR$ FORCEINLINE + integral = ao_bielec_integral_erf(i,k,j,l) ! i,k : r1 j,l : r2 + if (abs(integral) < thr) then + cycle + endif + n_integrals += 1 + !DIR$ FORCEINLINE + call bielec_integrals_index(i,j,k,l,buffer_i(n_integrals)) + buffer_value(n_integrals) = integral + enddo + enddo + +end diff --git a/plugins/Integrals_erf/ao_bielec_integrals_erf_in_map_slave.irp.f b/plugins/Integrals_erf/ao_bielec_integrals_erf_in_map_slave.irp.f new file mode 100644 index 00000000..36f0e492 --- /dev/null +++ b/plugins/Integrals_erf/ao_bielec_integrals_erf_in_map_slave.irp.f @@ -0,0 +1,175 @@ +subroutine ao_bielec_integrals_erf_in_map_slave_tcp(i) + implicit none + integer, intent(in) :: i + BEGIN_DOC +! Computes a buffer of integrals. i is the ID of the current thread. + END_DOC + call ao_bielec_integrals_erf_in_map_slave(0,i) +end + + +subroutine ao_bielec_integrals_erf_in_map_slave_inproc(i) + implicit none + integer, intent(in) :: i + BEGIN_DOC +! Computes a buffer of integrals. i is the ID of the current thread. + END_DOC + call ao_bielec_integrals_erf_in_map_slave(1,i) +end + + + +subroutine ao_bielec_integrals_erf_in_map_slave(thread,iproc) + use map_module + use f77_zmq + implicit none + BEGIN_DOC +! Computes a buffer of integrals + END_DOC + + integer, intent(in) :: thread, iproc + + integer :: j,l,n_integrals + integer :: rc + real(integral_kind), allocatable :: buffer_value(:) + integer(key_kind), allocatable :: buffer_i(:) + + integer :: worker_id, task_id + character*(512) :: task + + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + integer(ZMQ_PTR), external :: new_zmq_push_socket + integer(ZMQ_PTR) :: zmq_socket_push + + character*(64) :: state + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + zmq_socket_push = new_zmq_push_socket(thread) + + allocate ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) ) + + call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) + + do + call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) + if (task_id == 0) exit + read(task,*) j, l + call compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value) + call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) + call push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, task_id) + enddo + + + call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) + deallocate( buffer_i, buffer_value ) + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + call end_zmq_push_socket(zmq_socket_push,thread) + +end + + +subroutine ao_bielec_integrals_erf_in_map_collector + use map_module + use f77_zmq + implicit none + BEGIN_DOC +! Collects results from the AO integral calculation + END_DOC + + integer :: j,l,n_integrals + integer :: rc + + real(integral_kind), allocatable :: buffer_value(:) + integer(key_kind), allocatable :: buffer_i(:) + + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + integer(ZMQ_PTR), external :: new_zmq_pull_socket + integer(ZMQ_PTR) :: zmq_socket_pull + + integer*8 :: control, accu + integer :: task_id, more, sze + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + zmq_socket_pull = new_zmq_pull_socket() + + sze = ao_num*ao_num + allocate ( buffer_i(sze), buffer_value(sze) ) + + accu = 0_8 + more = 1 + do while (more == 1) + + rc = f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0) + if (rc == -1) then + n_integrals = 0 + return + endif + if (rc /= 4) then + print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)' + stop 'error' + endif + + if (n_integrals >= 0) then + + if (n_integrals > sze) then + deallocate (buffer_value, buffer_i) + sze = n_integrals + allocate (buffer_value(sze), buffer_i(sze)) + endif + + rc = f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0) + if (rc /= key_kind*n_integrals) then + print *, rc, key_kind, n_integrals + print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)' + stop 'error' + endif + + rc = f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0) + if (rc /= integral_kind*n_integrals) then + print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)' + stop 'error' + endif + + rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) + +! Activate if zmq_socket_pull is a REP + rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) + if (rc /= 4) then + print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...' + stop 'error' + endif + + + call insert_into_ao_integrals_erf_map(n_integrals,buffer_i,buffer_value) + accu += n_integrals + if (task_id /= 0) then + call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) + endif + endif + + enddo + + deallocate( buffer_i, buffer_value ) + + integer (map_size_kind) :: get_ao_erf_map_size + control = get_ao_erf_map_size(ao_integrals_erf_map) + + if (control /= accu) then + print *, '' + print *, irp_here + print *, 'Control : ', control + print *, 'Accu : ', accu + print *, 'Some integrals were lost during the parallel computation.' + print *, 'Try to reduce the number of threads.' + stop + endif + + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + call end_zmq_pull_socket(zmq_socket_pull) + +end + diff --git a/plugins/Integrals_erf/ao_bielec_integrals_in_map_slave.irp.f b/plugins/Integrals_erf/ao_bielec_integrals_in_map_slave.irp.f new file mode 100644 index 00000000..38c78388 --- /dev/null +++ b/plugins/Integrals_erf/ao_bielec_integrals_in_map_slave.irp.f @@ -0,0 +1,225 @@ +subroutine ao_bielec_integrals_in_map_slave_tcp(i) + implicit none + integer, intent(in) :: i + BEGIN_DOC +! Computes a buffer of integrals. i is the ID of the current thread. + END_DOC + call ao_bielec_integrals_in_map_slave(0,i) +end + + +subroutine ao_bielec_integrals_in_map_slave_inproc(i) + implicit none + integer, intent(in) :: i + BEGIN_DOC +! Computes a buffer of integrals. i is the ID of the current thread. + END_DOC + call ao_bielec_integrals_in_map_slave(1,i) +end + + +subroutine push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, task_id) + use f77_zmq + use map_module + implicit none + BEGIN_DOC +! Push integrals in the push socket + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_socket_push + integer, intent(in) :: n_integrals + integer(key_kind), intent(in) :: buffer_i(*) + real(integral_kind), intent(in) :: buffer_value(*) + integer, intent(in) :: task_id + integer :: rc + + rc = f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE) + if (rc /= 4) then + print *, irp_here, ': f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE)' + stop 'error' + endif + + rc = f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE) + if (rc /= key_kind*n_integrals) then + print *, irp_here, ': f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE)' + stop 'error' + endif + + rc = f77_zmq_send( zmq_socket_push, buffer_value, integral_kind*n_integrals, ZMQ_SNDMORE) + if (rc /= integral_kind*n_integrals) then + print *, irp_here, ': f77_zmq_send( zmq_socket_push, buffer_value, integral_kind*n_integrals, 0)' + stop 'error' + endif + + rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0) + if (rc /= 4) then + print *, irp_here, ': f77_zmq_send( zmq_socket_push, task_id, 4, 0)' + stop 'error' + endif + +! Activate is zmq_socket_push is a REQ + integer :: idummy + rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) + if (rc /= 4) then + print *, irp_here, ': f77_zmq_send( zmq_socket_push, idummy, 4, 0)' + stop 'error' + endif +end + + + + + +subroutine ao_bielec_integrals_in_map_slave(thread,iproc) + use map_module + use f77_zmq + implicit none + BEGIN_DOC +! Computes a buffer of integrals + END_DOC + + integer, intent(in) :: thread, iproc + + integer :: j,l,n_integrals + integer :: rc + real(integral_kind), allocatable :: buffer_value(:) + integer(key_kind), allocatable :: buffer_i(:) + + integer :: worker_id, task_id + character*(512) :: task + + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + integer(ZMQ_PTR), external :: new_zmq_push_socket + integer(ZMQ_PTR) :: zmq_socket_push + + character*(64) :: state + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + zmq_socket_push = new_zmq_push_socket(thread) + + allocate ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) ) + + call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) + + do + call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) + if (task_id == 0) exit + read(task,*) j, l + call compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value) + call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) + call push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, task_id) + enddo + + + call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) + deallocate( buffer_i, buffer_value ) + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + call end_zmq_push_socket(zmq_socket_push,thread) + +end + + +subroutine ao_bielec_integrals_in_map_collector + use map_module + use f77_zmq + implicit none + BEGIN_DOC +! Collects results from the AO integral calculation + END_DOC + + integer :: j,l,n_integrals + integer :: rc + + real(integral_kind), allocatable :: buffer_value(:) + integer(key_kind), allocatable :: buffer_i(:) + + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + integer(ZMQ_PTR), external :: new_zmq_pull_socket + integer(ZMQ_PTR) :: zmq_socket_pull + + integer*8 :: control, accu + integer :: task_id, more, sze + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + zmq_socket_pull = new_zmq_pull_socket() + + sze = ao_num*ao_num + allocate ( buffer_i(sze), buffer_value(sze) ) + + accu = 0_8 + more = 1 + do while (more == 1) + + rc = f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0) + if (rc == -1) then + n_integrals = 0 + return + endif + if (rc /= 4) then + print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)' + stop 'error' + endif + + if (n_integrals >= 0) then + + if (n_integrals > sze) then + deallocate (buffer_value, buffer_i) + sze = n_integrals + allocate (buffer_value(sze), buffer_i(sze)) + endif + + rc = f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0) + if (rc /= key_kind*n_integrals) then + print *, rc, key_kind, n_integrals + print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)' + stop 'error' + endif + + rc = f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0) + if (rc /= integral_kind*n_integrals) then + print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)' + stop 'error' + endif + + rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) + +! Activate if zmq_socket_pull is a REP + rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) + if (rc /= 4) then + print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...' + stop 'error' + endif + + + call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value) + accu += n_integrals + if (task_id /= 0) then + call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) + endif + endif + + enddo + + deallocate( buffer_i, buffer_value ) + + integer (map_size_kind) :: get_ao_map_size + control = get_ao_map_size(ao_integrals_map) + + if (control /= accu) then + print *, '' + print *, irp_here + print *, 'Control : ', control + print *, 'Accu : ', accu + print *, 'Some integrals were lost during the parallel computation.' + print *, 'Try to reduce the number of threads.' + stop + endif + + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + call end_zmq_pull_socket(zmq_socket_pull) + +end + diff --git a/plugins/Integrals_erf/gauss_legendre.irp.f b/plugins/Integrals_erf/gauss_legendre.irp.f new file mode 100644 index 00000000..e62febeb --- /dev/null +++ b/plugins/Integrals_erf/gauss_legendre.irp.f @@ -0,0 +1,66 @@ +BEGIN_PROVIDER [ integer, n_pt_max_integrals_16 ] + implicit none + BEGIN_DOC + ! Aligned n_pt_max_integrals + END_DOC + integer, external :: align_double + n_pt_max_integrals_16 = align_double(n_pt_max_integrals) +END_PROVIDER + + BEGIN_PROVIDER [ double precision, gauleg_t2, (n_pt_max_integrals_16,n_pt_max_integrals/2) ] +&BEGIN_PROVIDER [ double precision, gauleg_w, (n_pt_max_integrals_16,n_pt_max_integrals/2) ] + implicit none + BEGIN_DOC + ! t_w(i,1,k) = w(i) + ! t_w(i,2,k) = t(i) + END_DOC + integer :: i,j,l + l=0 + do i = 2,n_pt_max_integrals,2 + l = l+1 + call gauleg(0.d0,1.d0,gauleg_t2(1,l),gauleg_w(1,l),i) + do j=1,i + gauleg_t2(j,l) *= gauleg_t2(j,l) + enddo + enddo + +END_PROVIDER + +subroutine gauleg(x1,x2,x,w,n) + implicit none + BEGIN_DOC + ! Gauss-Legendre + END_DOC + integer, intent(in) :: n + double precision, intent(in) :: x1, x2 + double precision, intent (out) :: x(n),w(n) + double precision, parameter :: eps=3.d-14 + + integer :: m,i,j + double precision :: xm, xl, z, z1, p1, p2, p3, pp, dn + m=(n+1)/2 + xm=0.5d0*(x2+x1) + xl=0.5d0*(x2-x1) + dn = dble(n) + do i=1,m + z=dcos(3.141592654d0*(dble(i)-.25d0)/(dble(n)+.5d0)) + z1 = z+1.d0 + do while (dabs(z-z1) > eps) + p1=1.d0 + p2=0.d0 + do j=1,n + p3=p2 + p2=p1 + p1=(dble(j+j-1)*z*p2-dble(j-1)*p3)/j + enddo + pp=dn*(z*p1-p2)/(z*z-1.d0) + z1=z + z=z1-p1/pp + end do + x(i)=xm-xl*z + x(n+1-i)=xm+xl*z + w(i)=(xl+xl)/((1.d0-z*z)*pp*pp) + w(n+1-i)=w(i) + enddo +end + diff --git a/plugins/Integrals_erf/integrals_3_index.irp.f b/plugins/Integrals_erf/integrals_3_index.irp.f new file mode 100644 index 00000000..41037b34 --- /dev/null +++ b/plugins/Integrals_erf/integrals_3_index.irp.f @@ -0,0 +1,22 @@ + BEGIN_PROVIDER [double precision, big_array_coulomb_integrals, (mo_tot_num_align,mo_tot_num, mo_tot_num)] +&BEGIN_PROVIDER [double precision, big_array_exchange_integrals,(mo_tot_num_align,mo_tot_num, mo_tot_num)] + implicit none + integer :: i,j,k,l + double precision :: get_mo_bielec_integral + double precision :: integral + + do k = 1, mo_tot_num + do i = 1, mo_tot_num + do j = 1, mo_tot_num + l = j + integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) + big_array_coulomb_integrals(j,i,k) = integral + l = j + integral = get_mo_bielec_integral(i,j,l,k,mo_integrals_map) + big_array_exchange_integrals(j,i,k) = integral + enddo + enddo + enddo + + +END_PROVIDER diff --git a/plugins/Integrals_erf/map_integrals.irp.f b/plugins/Integrals_erf/map_integrals.irp.f new file mode 100644 index 00000000..82b89f22 --- /dev/null +++ b/plugins/Integrals_erf/map_integrals.irp.f @@ -0,0 +1,717 @@ +use map_module + +!! AO Map +!! ====== + +BEGIN_PROVIDER [ type(map_type), ao_integrals_map ] + implicit none + BEGIN_DOC + ! AO integrals + END_DOC + integer(key_kind) :: key_max + integer(map_size_kind) :: sze + call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max) + sze = key_max + call map_init(ao_integrals_map,sze) + print*, 'AO map initialized : ', sze +END_PROVIDER + +subroutine bielec_integrals_index(i,j,k,l,i1) + use map_module + implicit none + integer, intent(in) :: i,j,k,l + integer(key_kind), intent(out) :: i1 + integer(key_kind) :: p,q,r,s,i2 + p = min(i,k) + r = max(i,k) + p = p+ishft(r*r-r,-1) + q = min(j,l) + s = max(j,l) + q = q+ishft(s*s-s,-1) + i1 = min(p,q) + i2 = max(p,q) + i1 = i1+ishft(i2*i2-i2,-1) +end + +subroutine bielec_integrals_index_reverse(i,j,k,l,i1) + use map_module + implicit none + integer, intent(out) :: i(8),j(8),k(8),l(8) + integer(key_kind), intent(in) :: i1 + integer(key_kind) :: i2,i3 + i = 0 + i2 = ceiling(0.5d0*(dsqrt(8.d0*dble(i1)+1.d0)-1.d0)) + l(1) = ceiling(0.5d0*(dsqrt(8.d0*dble(i2)+1.d0)-1.d0)) + i3 = i1 - ishft(i2*i2-i2,-1) + k(1) = ceiling(0.5d0*(dsqrt(8.d0*dble(i3)+1.d0)-1.d0)) + j(1) = int(i2 - ishft(l(1)*l(1)-l(1),-1),4) + i(1) = int(i3 - ishft(k(1)*k(1)-k(1),-1),4) + + !ijkl + i(2) = i(1) !ilkj + j(2) = l(1) + k(2) = k(1) + l(2) = j(1) + + i(3) = k(1) !kjil + j(3) = j(1) + k(3) = i(1) + l(3) = l(1) + + i(4) = k(1) !klij + j(4) = l(1) + k(4) = i(1) + l(4) = j(1) + + i(5) = j(1) !jilk + j(5) = i(1) + k(5) = l(1) + l(5) = k(1) + + i(6) = j(1) !jkli + j(6) = k(1) + k(6) = l(1) + l(6) = i(1) + + i(7) = l(1) !lijk + j(7) = i(1) + k(7) = j(1) + l(7) = k(1) + + i(8) = l(1) !lkji + j(8) = k(1) + k(8) = j(1) + l(8) = i(1) + + integer :: ii, jj + do ii=2,8 + do jj=1,ii-1 + if ( (i(ii) == i(jj)).and. & + (j(ii) == j(jj)).and. & + (k(ii) == k(jj)).and. & + (l(ii) == l(jj)) ) then + i(ii) = 0 + exit + endif + enddo + enddo + do ii=1,8 + if (i(ii) /= 0) then + call bielec_integrals_index(i(ii),j(ii),k(ii),l(ii),i2) + if (i1 /= i2) then + print *, i1, i2 + print *, i(ii), j(jj), k(jj), l(jj) + stop 'bielec_integrals_index_reverse failed' + endif + endif + enddo + + +end + + BEGIN_PROVIDER [ integer, ao_integrals_cache_min ] +&BEGIN_PROVIDER [ integer, ao_integrals_cache_max ] + implicit none + BEGIN_DOC + ! Min and max values of the AOs for which the integrals are in the cache + END_DOC + ao_integrals_cache_min = max(1,ao_num - 63) + ao_integrals_cache_max = ao_num + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, ao_integrals_cache, (0:64*64*64*64) ] + implicit none + BEGIN_DOC + ! Cache of AO integrals for fast access + END_DOC + PROVIDE ao_bielec_integrals_in_map + integer :: i,j,k,l,ii + integer(key_kind) :: idx + real(integral_kind) :: integral + !$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral) + do l=ao_integrals_cache_min,ao_integrals_cache_max + do k=ao_integrals_cache_min,ao_integrals_cache_max + do j=ao_integrals_cache_min,ao_integrals_cache_max + do i=ao_integrals_cache_min,ao_integrals_cache_max + !DIR$ FORCEINLINE + call bielec_integrals_index(i,j,k,l,idx) + !DIR$ FORCEINLINE + call map_get(ao_integrals_map,idx,integral) + ii = l-ao_integrals_cache_min + ii = ior( ishft(ii,6), k-ao_integrals_cache_min) + ii = ior( ishft(ii,6), j-ao_integrals_cache_min) + ii = ior( ishft(ii,6), i-ao_integrals_cache_min) + ao_integrals_cache(ii) = integral + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + +END_PROVIDER + + +double precision function get_ao_bielec_integral(i,j,k,l,map) result(result) + use map_module + implicit none + BEGIN_DOC + ! Gets one AO bi-electronic integral from the AO map + END_DOC + integer, intent(in) :: i,j,k,l + integer(key_kind) :: idx + type(map_type), intent(inout) :: map + integer :: ii + real(integral_kind) :: tmp + PROVIDE ao_bielec_integrals_in_map ao_integrals_cache ao_integrals_cache_min + !DIR$ FORCEINLINE + if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then + tmp = 0.d0 + else if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < ao_integrals_threshold) then + tmp = 0.d0 + else + ii = l-ao_integrals_cache_min + ii = ior(ii, k-ao_integrals_cache_min) + ii = ior(ii, j-ao_integrals_cache_min) + ii = ior(ii, i-ao_integrals_cache_min) + if (iand(ii, -64) /= 0) then + !DIR$ FORCEINLINE + call bielec_integrals_index(i,j,k,l,idx) + !DIR$ FORCEINLINE + call map_get(map,idx,tmp) + tmp = tmp + else + ii = l-ao_integrals_cache_min + ii = ior( ishft(ii,6), k-ao_integrals_cache_min) + ii = ior( ishft(ii,6), j-ao_integrals_cache_min) + ii = ior( ishft(ii,6), i-ao_integrals_cache_min) + tmp = ao_integrals_cache(ii) + endif + endif + result = tmp +end + + +subroutine get_ao_bielec_integrals(j,k,l,sze,out_val) + use map_module + BEGIN_DOC + ! Gets multiple AO bi-electronic integral from the AO map . + ! All i are retrieved for j,k,l fixed. + END_DOC + implicit none + integer, intent(in) :: j,k,l, sze + real(integral_kind), intent(out) :: out_val(sze) + + integer :: i + integer(key_kind) :: hash + double precision :: thresh + PROVIDE ao_bielec_integrals_in_map ao_integrals_map + thresh = ao_integrals_threshold + + if (ao_overlap_abs(j,l) < thresh) then + out_val = 0.d0 + return + endif + + double precision :: get_ao_bielec_integral + do i=1,sze + out_val(i) = get_ao_bielec_integral(i,j,k,l,ao_integrals_map) + enddo + +end + +subroutine get_ao_bielec_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int) + use map_module + implicit none + BEGIN_DOC + ! Gets multiple AO bi-electronic integral from the AO map . + ! All non-zero i are retrieved for j,k,l fixed. + END_DOC + integer, intent(in) :: j,k,l, sze + real(integral_kind), intent(out) :: out_val(sze) + integer, intent(out) :: out_val_index(sze),non_zero_int + + integer :: i + integer(key_kind) :: hash + double precision :: thresh,tmp + PROVIDE ao_bielec_integrals_in_map + thresh = ao_integrals_threshold + + non_zero_int = 0 + if (ao_overlap_abs(j,l) < thresh) then + out_val = 0.d0 + return + endif + + non_zero_int = 0 + do i=1,sze + integer, external :: ao_l4 + double precision, external :: ao_bielec_integral + !DIR$ FORCEINLINE + if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh) then + cycle + endif + call bielec_integrals_index(i,j,k,l,hash) + call map_get(ao_integrals_map, hash,tmp) + if (dabs(tmp) < thresh ) cycle + non_zero_int = non_zero_int+1 + out_val_index(non_zero_int) = i + out_val(non_zero_int) = tmp + enddo + +end + + +function get_ao_map_size() + implicit none + integer (map_size_kind) :: get_ao_map_size + BEGIN_DOC + ! Returns the number of elements in the AO map + END_DOC + get_ao_map_size = ao_integrals_map % n_elements +end + +subroutine clear_ao_map + implicit none + BEGIN_DOC + ! Frees the memory of the AO map + END_DOC + call map_deinit(ao_integrals_map) + FREE ao_integrals_map +end + + +!! MO Map +!! ====== + +BEGIN_PROVIDER [ type(map_type), mo_integrals_map ] + implicit none + BEGIN_DOC + ! MO integrals + END_DOC + integer(key_kind) :: key_max + integer(map_size_kind) :: sze + call bielec_integrals_index(mo_tot_num,mo_tot_num,mo_tot_num,mo_tot_num,key_max) + sze = key_max + call map_init(mo_integrals_map,sze) + print*, 'MO map initialized' +END_PROVIDER + +subroutine insert_into_ao_integrals_map(n_integrals,buffer_i, buffer_values) + use map_module + implicit none + BEGIN_DOC + ! Create new entry into AO map + END_DOC + + integer, intent(in) :: n_integrals + integer(key_kind), intent(inout) :: buffer_i(n_integrals) + real(integral_kind), intent(inout) :: buffer_values(n_integrals) + + call map_append(ao_integrals_map, buffer_i, buffer_values, n_integrals) +end + +subroutine insert_into_mo_integrals_map(n_integrals, & + buffer_i, buffer_values, thr) + use map_module + implicit none + + BEGIN_DOC + ! Create new entry into MO map, or accumulate in an existing entry + END_DOC + + integer, intent(in) :: n_integrals + integer(key_kind), intent(inout) :: buffer_i(n_integrals) + real(integral_kind), intent(inout) :: buffer_values(n_integrals) + real(integral_kind), intent(in) :: thr + call map_update(mo_integrals_map, buffer_i, buffer_values, n_integrals, thr) +end + + BEGIN_PROVIDER [ integer, mo_integrals_cache_min ] +&BEGIN_PROVIDER [ integer, mo_integrals_cache_max ] + implicit none + BEGIN_DOC + ! Min and max values of the MOs for which the integrals are in the cache + END_DOC + mo_integrals_cache_min = max(1,elec_alpha_num - 31) + mo_integrals_cache_max = min(mo_tot_num,mo_integrals_cache_min+63) + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0:64*64*64*64) ] + implicit none + BEGIN_DOC + ! Cache of MO integrals for fast access + END_DOC + PROVIDE mo_bielec_integrals_in_map + integer :: i,j,k,l + integer :: ii + integer(key_kind) :: idx + real(integral_kind) :: integral + FREE ao_integrals_cache + !$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral) + do l=mo_integrals_cache_min,mo_integrals_cache_max + do k=mo_integrals_cache_min,mo_integrals_cache_max + do j=mo_integrals_cache_min,mo_integrals_cache_max + do i=mo_integrals_cache_min,mo_integrals_cache_max + !DIR$ FORCEINLINE + call bielec_integrals_index(i,j,k,l,idx) + !DIR$ FORCEINLINE + call map_get(mo_integrals_map,idx,integral) + ii = l-mo_integrals_cache_min + ii = ior( ishft(ii,6), k-mo_integrals_cache_min) + ii = ior( ishft(ii,6), j-mo_integrals_cache_min) + ii = ior( ishft(ii,6), i-mo_integrals_cache_min) + mo_integrals_cache(ii) = integral + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + +END_PROVIDER + + +double precision function get_mo_bielec_integral(i,j,k,l,map) + use map_module + implicit none + BEGIN_DOC + ! Returns one integral in the MO basis + END_DOC + integer, intent(in) :: i,j,k,l + integer(key_kind) :: idx + integer :: ii + type(map_type), intent(inout) :: map + real(integral_kind) :: tmp + PROVIDE mo_bielec_integrals_in_map mo_integrals_cache + ii = l-mo_integrals_cache_min + ii = ior(ii, k-mo_integrals_cache_min) + ii = ior(ii, j-mo_integrals_cache_min) + ii = ior(ii, i-mo_integrals_cache_min) + if (iand(ii, -64) /= 0) then + !DIR$ FORCEINLINE + call bielec_integrals_index(i,j,k,l,idx) + !DIR$ FORCEINLINE + call map_get(map,idx,tmp) + get_mo_bielec_integral = dble(tmp) + else + ii = l-mo_integrals_cache_min + ii = ior( ishft(ii,6), k-mo_integrals_cache_min) + ii = ior( ishft(ii,6), j-mo_integrals_cache_min) + ii = ior( ishft(ii,6), i-mo_integrals_cache_min) + get_mo_bielec_integral = mo_integrals_cache(ii) + endif +end + + +double precision function mo_bielec_integral(i,j,k,l) + implicit none + BEGIN_DOC + ! Returns one integral in the MO basis + END_DOC + integer, intent(in) :: i,j,k,l + double precision :: get_mo_bielec_integral + PROVIDE mo_bielec_integrals_in_map mo_integrals_cache + !DIR$ FORCEINLINE + PROVIDE mo_bielec_integrals_in_map + mo_bielec_integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) + return +end + +subroutine get_mo_bielec_integrals(j,k,l,sze,out_val,map) + use map_module + implicit none + BEGIN_DOC + ! Returns multiple integrals in the MO basis, all + ! i for j,k,l fixed. + END_DOC + integer, intent(in) :: j,k,l, sze + double precision, intent(out) :: out_val(sze) + type(map_type), intent(inout) :: map + integer :: i + integer(key_kind) :: hash(sze) + real(integral_kind) :: tmp_val(sze) + PROVIDE mo_bielec_integrals_in_map + + do i=1,sze + !DIR$ FORCEINLINE + call bielec_integrals_index(i,j,k,l,hash(i)) + enddo + + if (key_kind == 8) then + call map_get_many(map, hash, out_val, sze) + else + call map_get_many(map, hash, tmp_val, sze) + ! Conversion to double precision + do i=1,sze + out_val(i) = dble(tmp_val(i)) + enddo + endif +end + +subroutine get_mo_bielec_integrals_ij(k,l,sze,out_array,map) + use map_module + implicit none + BEGIN_DOC + ! Returns multiple integrals in the MO basis, all + ! i(1)j(2) 1/r12 k(1)l(2) + ! i, j for k,l fixed. + END_DOC + integer, intent(in) :: k,l, sze + double precision, intent(out) :: out_array(sze,sze) + type(map_type), intent(inout) :: map + integer :: i,j,kk,ll,m + integer(key_kind),allocatable :: hash(:) + integer ,allocatable :: pairs(:,:), iorder(:) + real(integral_kind), allocatable :: tmp_val(:) + + PROVIDE mo_bielec_integrals_in_map + allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), & + tmp_val(sze*sze)) + + kk=0 + out_array = 0.d0 + do j=1,sze + do i=1,sze + kk += 1 + !DIR$ FORCEINLINE + call bielec_integrals_index(i,j,k,l,hash(kk)) + pairs(1,kk) = i + pairs(2,kk) = j + iorder(kk) = kk + enddo + enddo + + logical :: integral_is_in_map + if (key_kind == 8) then + call i8radix_sort(hash,iorder,kk,-1) + else if (key_kind == 4) then + call iradix_sort(hash,iorder,kk,-1) + else if (key_kind == 2) then + call i2radix_sort(hash,iorder,kk,-1) + endif + + call map_get_many(mo_integrals_map, hash, tmp_val, kk) + + do ll=1,kk + m = iorder(ll) + i=pairs(1,m) + j=pairs(2,m) + out_array(i,j) = tmp_val(ll) + enddo + + deallocate(pairs,hash,iorder,tmp_val) +end + +subroutine get_mo_bielec_integrals_coulomb_ii(k,l,sze,out_val,map) + use map_module + implicit none + BEGIN_DOC + ! Returns multiple integrals + ! k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) + ! for k,l fixed. + END_DOC + integer, intent(in) :: k,l, sze + double precision, intent(out) :: out_val(sze) + type(map_type), intent(inout) :: map + integer :: i + integer(key_kind) :: hash(sze) + real(integral_kind) :: tmp_val(sze) + PROVIDE mo_bielec_integrals_in_map + + integer :: kk + do i=1,sze + !DIR$ FORCEINLINE + call bielec_integrals_index(k,i,l,i,hash(i)) + enddo + + if (key_kind == 8) then + call map_get_many(map, hash, out_val, sze) + else + call map_get_many(map, hash, tmp_val, sze) + ! Conversion to double precision + do i=1,sze + out_val(i) = dble(tmp_val(i)) + enddo + endif +end + +subroutine get_mo_bielec_integrals_exch_ii(k,l,sze,out_val,map) + use map_module + implicit none + BEGIN_DOC + ! Returns multiple integrals + ! k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1) + ! for k,l fixed. + END_DOC + integer, intent(in) :: k,l, sze + double precision, intent(out) :: out_val(sze) + type(map_type), intent(inout) :: map + integer :: i + integer(key_kind) :: hash(sze) + real(integral_kind) :: tmp_val(sze) + PROVIDE mo_bielec_integrals_in_map + + integer :: kk + do i=1,sze + !DIR$ FORCEINLINE + call bielec_integrals_index(k,i,i,l,hash(i)) + enddo + + if (key_kind == 8) then + call map_get_many(map, hash, out_val, sze) + else + call map_get_many(map, hash, tmp_val, sze) + ! Conversion to double precision + do i=1,sze + out_val(i) = dble(tmp_val(i)) + enddo + endif +end + + +integer*8 function get_mo_map_size() + implicit none + BEGIN_DOC + ! Return the number of elements in the MO map + END_DOC + get_mo_map_size = mo_integrals_map % n_elements +end + +BEGIN_TEMPLATE + +subroutine dump_$ao_integrals(filename) + use map_module + implicit none + BEGIN_DOC + ! Save to disk the $ao integrals + END_DOC + character*(*), intent(in) :: filename + integer(cache_key_kind), pointer :: key(:) + real(integral_kind), pointer :: val(:) + integer*8 :: i,j, n + call ezfio_set_work_empty(.False.) + open(unit=66,file=filename,FORM='unformatted') + write(66) integral_kind, key_kind + write(66) $ao_integrals_map%sorted, $ao_integrals_map%map_size, & + $ao_integrals_map%n_elements + do i=0_8,$ao_integrals_map%map_size + write(66) $ao_integrals_map%map(i)%sorted, $ao_integrals_map%map(i)%map_size,& + $ao_integrals_map%map(i)%n_elements + enddo + do i=0_8,$ao_integrals_map%map_size + key => $ao_integrals_map%map(i)%key + val => $ao_integrals_map%map(i)%value + n = $ao_integrals_map%map(i)%n_elements + write(66) (key(j), j=1,n), (val(j), j=1,n) + enddo + close(66) + +end + +IRP_IF COARRAY +subroutine communicate_$ao_integrals() + use map_module + implicit none + BEGIN_DOC + ! Communicate the $ao integrals with co-array + END_DOC + integer(cache_key_kind), pointer :: key(:) + real(integral_kind), pointer :: val(:) + integer*8 :: i,j, k, nmax + integer*8, save :: n[*] + integer :: copy_n + + real(integral_kind), allocatable :: buffer_val(:)[:] + integer(cache_key_kind), allocatable :: buffer_key(:)[:] + real(integral_kind), allocatable :: copy_val(:) + integer(key_kind), allocatable :: copy_key(:) + + n = 0_8 + do i=0_8,$ao_integrals_map%map_size + n = max(n,$ao_integrals_map%map(i)%n_elements) + enddo + sync all + nmax = 0_8 + do j=1,num_images() + nmax = max(nmax,n[j]) + enddo + allocate( buffer_key(nmax)[*], buffer_val(nmax)[*]) + allocate( copy_key(nmax), copy_val(nmax)) + do i=0_8,$ao_integrals_map%map_size + key => $ao_integrals_map%map(i)%key + val => $ao_integrals_map%map(i)%value + n = $ao_integrals_map%map(i)%n_elements + do j=1,n + buffer_key(j) = key(j) + buffer_val(j) = val(j) + enddo + sync all + do j=1,num_images() + if (j /= this_image()) then + copy_n = n[j] + do k=1,copy_n + copy_val(k) = buffer_val(k)[j] + copy_key(k) = buffer_key(k)[j] + copy_key(k) = copy_key(k)+ishft(i,-map_shift) + enddo + call map_append($ao_integrals_map, copy_key, copy_val, copy_n ) + endif + enddo + sync all + enddo + deallocate( buffer_key, buffer_val, copy_val, copy_key) + +end +IRP_ENDIF + + +integer function load_$ao_integrals(filename) + implicit none + BEGIN_DOC + ! Read from disk the $ao integrals + END_DOC + character*(*), intent(in) :: filename + integer*8 :: i + integer(cache_key_kind), pointer :: key(:) + real(integral_kind), pointer :: val(:) + integer :: iknd, kknd + integer*8 :: n, j + load_$ao_integrals = 1 + open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN') + read(66,err=98,end=98) iknd, kknd + if (iknd /= integral_kind) then + print *, 'Wrong integrals kind in file :', iknd + stop 1 + endif + if (kknd /= key_kind) then + print *, 'Wrong key kind in file :', kknd + stop 1 + endif + read(66,err=98,end=98) $ao_integrals_map%sorted, $ao_integrals_map%map_size,& + $ao_integrals_map%n_elements + do i=0_8, $ao_integrals_map%map_size + read(66,err=99,end=99) $ao_integrals_map%map(i)%sorted, & + $ao_integrals_map%map(i)%map_size, $ao_integrals_map%map(i)%n_elements + call cache_map_reallocate($ao_integrals_map%map(i),$ao_integrals_map%map(i)%map_size) + enddo + do i=0_8, $ao_integrals_map%map_size + key => $ao_integrals_map%map(i)%key + val => $ao_integrals_map%map(i)%value + n = $ao_integrals_map%map(i)%n_elements + read(66,err=99,end=99) (key(j), j=1,n), (val(j), j=1,n) + enddo + call map_sort($ao_integrals_map) + load_$ao_integrals = 0 + return + 99 continue + call map_deinit($ao_integrals_map) + 98 continue + stop 'Problem reading $ao_integrals_map file in work/' + +end + +SUBST [ ao_integrals_map, ao_integrals, ao_num ] +ao_integrals_map ; ao_integrals ; ao_num ;; +mo_integrals_map ; mo_integrals ; mo_tot_num ;; +END_TEMPLATE diff --git a/plugins/Integrals_erf/map_integrals_long_range.irp.f b/plugins/Integrals_erf/map_integrals_long_range.irp.f new file mode 100644 index 00000000..2ab2f14f --- /dev/null +++ b/plugins/Integrals_erf/map_integrals_long_range.irp.f @@ -0,0 +1,611 @@ +use map_module + +!! AO Map +!! ====== + +BEGIN_PROVIDER [ type(map_type), ao_integrals_erf_map ] + implicit none + BEGIN_DOC + ! AO integrals + END_DOC + integer(key_kind) :: key_max + integer(map_size_kind) :: sze + call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max) + sze = key_max + call map_init(ao_integrals_erf_map,sze) + print*, 'AO map initialized : ', sze +END_PROVIDER + + BEGIN_PROVIDER [ integer, ao_integrals_erf_cache_min ] +&BEGIN_PROVIDER [ integer, ao_integrals_erf_cache_max ] + implicit none + BEGIN_DOC + ! Min and max values of the AOs for which the integrals are in the cache + END_DOC + ao_integrals_erf_cache_min = max(1,ao_num - 63) + ao_integrals_erf_cache_max = ao_num + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, ao_integrals_erf_cache, (0:64*64*64*64) ] + implicit none + BEGIN_DOC + ! Cache of AO integrals for fast access + END_DOC + PROVIDE ao_bielec_integrals_erf_in_map + integer :: i,j,k,l,ii + integer(key_kind) :: idx + real(integral_kind) :: integral + !$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral) + do l=ao_integrals_erf_cache_min,ao_integrals_erf_cache_max + do k=ao_integrals_erf_cache_min,ao_integrals_erf_cache_max + do j=ao_integrals_erf_cache_min,ao_integrals_erf_cache_max + do i=ao_integrals_erf_cache_min,ao_integrals_erf_cache_max + !DIR$ FORCEINLINE + call bielec_integrals_erf_index(i,j,k,l,idx) + !DIR$ FORCEINLINE + call map_get(ao_integrals_erf_map,idx,integral) + ii = l-ao_integrals_erf_cache_min + ii = ior( ishft(ii,6), k-ao_integrals_erf_cache_min) + ii = ior( ishft(ii,6), j-ao_integrals_erf_cache_min) + ii = ior( ishft(ii,6), i-ao_integrals_erf_cache_min) + ao_integrals_erf_cache(ii) = integral + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + +END_PROVIDER + + +double precision function get_ao_bielec_integral_erf(i,j,k,l,map) result(result) + use map_module + implicit none + BEGIN_DOC + ! Gets one AO bi-electronic integral from the AO map + END_DOC + integer, intent(in) :: i,j,k,l + integer(key_kind) :: idx + type(map_type), intent(inout) :: map + integer :: ii + real(integral_kind) :: tmp + PROVIDE ao_bielec_integrals_erf_in_map ao_integrals_erf_cache ao_integrals_erf_cache_min + !DIR$ FORCEINLINE + if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then + tmp = 0.d0 + else if (ao_bielec_integral_erf_schwartz(i,k)*ao_bielec_integral_erf_schwartz(j,l) < ao_integrals_threshold) then + tmp = 0.d0 + else + ii = l-ao_integrals_erf_cache_min + ii = ior(ii, k-ao_integrals_erf_cache_min) + ii = ior(ii, j-ao_integrals_erf_cache_min) + ii = ior(ii, i-ao_integrals_erf_cache_min) + if (iand(ii, -64) /= 0) then + !DIR$ FORCEINLINE + call bielec_integrals_index(i,j,k,l,idx) + !DIR$ FORCEINLINE + call map_get(map,idx,tmp) + tmp = tmp + else + ii = l-ao_integrals_erf_cache_min + ii = ior( ishft(ii,6), k-ao_integrals_erf_cache_min) + ii = ior( ishft(ii,6), j-ao_integrals_erf_cache_min) + ii = ior( ishft(ii,6), i-ao_integrals_erf_cache_min) + tmp = ao_integrals_erf_cache(ii) + endif + endif + result = tmp +end + + +subroutine get_ao_bielec_integrals_erf(j,k,l,sze,out_val) + use map_module + BEGIN_DOC + ! Gets multiple AO bi-electronic integral from the AO map . + ! All i are retrieved for j,k,l fixed. + END_DOC + implicit none + integer, intent(in) :: j,k,l, sze + real(integral_kind), intent(out) :: out_val(sze) + + integer :: i + integer(key_kind) :: hash + double precision :: thresh + PROVIDE ao_bielec_integrals_erf_in_map ao_integrals_erf_map + thresh = ao_integrals_threshold + + if (ao_overlap_abs(j,l) < thresh) then + out_val = 0.d0 + return + endif + + double precision :: get_ao_bielec_integral_erf + do i=1,sze + out_val(i) = get_ao_bielec_integral_erf(i,j,k,l,ao_integrals_erf_map) + enddo + +end + +subroutine get_ao_bielec_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int) + use map_module + implicit none + BEGIN_DOC + ! Gets multiple AO bi-electronic integral from the AO map . + ! All non-zero i are retrieved for j,k,l fixed. + END_DOC + integer, intent(in) :: j,k,l, sze + real(integral_kind), intent(out) :: out_val(sze) + integer, intent(out) :: out_val_index(sze),non_zero_int + + integer :: i + integer(key_kind) :: hash + double precision :: thresh,tmp + PROVIDE ao_bielec_integrals_erf_in_map + thresh = ao_integrals_threshold + + non_zero_int = 0 + if (ao_overlap_abs(j,l) < thresh) then + out_val = 0.d0 + return + endif + + non_zero_int = 0 + do i=1,sze + integer, external :: ao_l4 + double precision, external :: ao_bielec_integral_erf + !DIR$ FORCEINLINE + if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh) then + cycle + endif + call bielec_integrals_index(i,j,k,l,hash) + call map_get(ao_integrals_erf_map, hash,tmp) + if (dabs(tmp) < thresh ) cycle + non_zero_int = non_zero_int+1 + out_val_index(non_zero_int) = i + out_val(non_zero_int) = tmp + enddo + +end + + +function get_ao_erf_map_size() + implicit none + integer (map_size_kind) :: get_ao_erf_map_size + BEGIN_DOC + ! Returns the number of elements in the AO map + END_DOC + get_ao_erf_map_size = ao_integrals_erf_map % n_elements +end + +subroutine clear_ao_erf_map + implicit none + BEGIN_DOC + ! Frees the memory of the AO map + END_DOC + call map_deinit(ao_integrals_erf_map) + FREE ao_integrals_erf_map +end + + + +BEGIN_TEMPLATE + +subroutine dump_$ao_integrals(filename) + use map_module + implicit none + BEGIN_DOC + ! Save to disk the $ao integrals + END_DOC + character*(*), intent(in) :: filename + integer(cache_key_kind), pointer :: key(:) + real(integral_kind), pointer :: val(:) + integer*8 :: i,j, n + call ezfio_set_work_empty(.False.) + open(unit=66,file=filename,FORM='unformatted') + write(66) integral_kind, key_kind + write(66) $ao_integrals_map%sorted, $ao_integrals_map%map_size, & + $ao_integrals_map%n_elements + do i=0_8,$ao_integrals_map%map_size + write(66) $ao_integrals_map%map(i)%sorted, $ao_integrals_map%map(i)%map_size,& + $ao_integrals_map%map(i)%n_elements + enddo + do i=0_8,$ao_integrals_map%map_size + key => $ao_integrals_map%map(i)%key + val => $ao_integrals_map%map(i)%value + n = $ao_integrals_map%map(i)%n_elements + write(66) (key(j), j=1,n), (val(j), j=1,n) + enddo + close(66) + +end + +IRP_IF COARRAY +subroutine communicate_$ao_integrals() + use map_module + implicit none + BEGIN_DOC + ! Communicate the $ao integrals with co-array + END_DOC + integer(cache_key_kind), pointer :: key(:) + real(integral_kind), pointer :: val(:) + integer*8 :: i,j, k, nmax + integer*8, save :: n[*] + integer :: copy_n + + real(integral_kind), allocatable :: buffer_val(:)[:] + integer(cache_key_kind), allocatable :: buffer_key(:)[:] + real(integral_kind), allocatable :: copy_val(:) + integer(key_kind), allocatable :: copy_key(:) + + n = 0_8 + do i=0_8,$ao_integrals_map%map_size + n = max(n,$ao_integrals_map%map(i)%n_elements) + enddo + sync all + nmax = 0_8 + do j=1,num_images() + nmax = max(nmax,n[j]) + enddo + allocate( buffer_key(nmax)[*], buffer_val(nmax)[*]) + allocate( copy_key(nmax), copy_val(nmax)) + do i=0_8,$ao_integrals_map%map_size + key => $ao_integrals_map%map(i)%key + val => $ao_integrals_map%map(i)%value + n = $ao_integrals_map%map(i)%n_elements + do j=1,n + buffer_key(j) = key(j) + buffer_val(j) = val(j) + enddo + sync all + do j=1,num_images() + if (j /= this_image()) then + copy_n = n[j] + do k=1,copy_n + copy_val(k) = buffer_val(k)[j] + copy_key(k) = buffer_key(k)[j] + copy_key(k) = copy_key(k)+ishft(i,-map_shift) + enddo + call map_append($ao_integrals_map, copy_key, copy_val, copy_n ) + endif + enddo + sync all + enddo + deallocate( buffer_key, buffer_val, copy_val, copy_key) + +end +IRP_ENDIF + + +integer function load_$ao_integrals(filename) + implicit none + BEGIN_DOC + ! Read from disk the $ao integrals + END_DOC + character*(*), intent(in) :: filename + integer*8 :: i + integer(cache_key_kind), pointer :: key(:) + real(integral_kind), pointer :: val(:) + integer :: iknd, kknd + integer*8 :: n, j + load_$ao_integrals = 1 + open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN') + read(66,err=98,end=98) iknd, kknd + if (iknd /= integral_kind) then + print *, 'Wrong integrals kind in file :', iknd + stop 1 + endif + if (kknd /= key_kind) then + print *, 'Wrong key kind in file :', kknd + stop 1 + endif + read(66,err=98,end=98) $ao_integrals_map%sorted, $ao_integrals_map%map_size,& + $ao_integrals_map%n_elements + do i=0_8, $ao_integrals_map%map_size + read(66,err=99,end=99) $ao_integrals_map%map(i)%sorted, & + $ao_integrals_map%map(i)%map_size, $ao_integrals_map%map(i)%n_elements + call cache_map_reallocate($ao_integrals_map%map(i),$ao_integrals_map%map(i)%map_size) + enddo + do i=0_8, $ao_integrals_map%map_size + key => $ao_integrals_map%map(i)%key + val => $ao_integrals_map%map(i)%value + n = $ao_integrals_map%map(i)%n_elements + read(66,err=99,end=99) (key(j), j=1,n), (val(j), j=1,n) + enddo + call map_sort($ao_integrals_map) + load_$ao_integrals = 0 + return + 99 continue + call map_deinit($ao_integrals_map) + 98 continue + stop 'Problem reading $ao_integrals_map file in work/' + +end + +SUBST [ ao_integrals_map, ao_integrals, ao_num ] +ao_integrals_erf_map ; ao_integrals_erf ; ao_num ;; +mo_integrals_erf_map ; mo_integrals_erf ; mo_tot_num;; +END_TEMPLATE + + + + +BEGIN_PROVIDER [ type(map_type), mo_integrals_erf_map ] + implicit none + BEGIN_DOC + ! MO integrals + END_DOC + integer(key_kind) :: key_max + integer(map_size_kind) :: sze + call bielec_integrals_index(mo_tot_num,mo_tot_num,mo_tot_num,mo_tot_num,key_max) + sze = key_max + call map_init(mo_integrals_erf_map,sze) + print*, 'MO map initialized' +END_PROVIDER + +subroutine insert_into_mo_integrals_map(n_integrals, & + buffer_i, buffer_values, thr) + use map_module + implicit none + + BEGIN_DOC + ! Create new entry into MO map, or accumulate in an existing entry + END_DOC + + integer, intent(in) :: n_integrals + integer(key_kind), intent(inout) :: buffer_i(n_integrals) + real(integral_kind), intent(inout) :: buffer_values(n_integrals) + real(integral_kind), intent(in) :: thr + call map_update(mo_integrals_erf_map, buffer_i, buffer_values, n_integrals, thr) +end + + BEGIN_PROVIDER [ integer, mo_integrals_erf_cache_min ] +&BEGIN_PROVIDER [ integer, mo_integrals_erf_cache_max ] + implicit none + BEGIN_DOC + ! Min and max values of the MOs for which the integrals are in the cache + END_DOC + mo_integrals_erf_cache_min = max(1,elec_alpha_num - 31) + mo_integrals_erf_cache_max = min(mo_tot_num,mo_integrals_erf_cache_min+63) + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, mo_integrals_erf_cache, (0:64*64*64*64) ] + implicit none + BEGIN_DOC + ! Cache of MO integrals for fast access + END_DOC + PROVIDE mo_bielec_integrals_erf_in_map + integer :: i,j,k,l + integer :: ii + integer(key_kind) :: idx + real(integral_kind) :: integral + FREE ao_integrals_cache + !$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral) + do l=mo_integrals_erf_cache_min,mo_integrals_erf_cache_max + do k=mo_integrals_erf_cache_min,mo_integrals_erf_cache_max + do j=mo_integrals_erf_cache_min,mo_integrals_erf_cache_max + do i=mo_integrals_erf_cache_min,mo_integrals_erf_cache_max + !DIR$ FORCEINLINE + call bielec_integrals_index(i,j,k,l,idx) + !DIR$ FORCEINLINE + call map_get(mo_integrals_erf_map,idx,integral) + ii = l-mo_integrals_erf_cache_min + ii = ior( ishft(ii,6), k-mo_integrals_erf_cache_min) + ii = ior( ishft(ii,6), j-mo_integrals_erf_cache_min) + ii = ior( ishft(ii,6), i-mo_integrals_erf_cache_min) + mo_integrals_erf_cache(ii) = integral + enddo + enddo + enddo + enddo + !$OMP END PARALLEL DO + +END_PROVIDER + + +double precision function get_mo_bielec_integral_erf(i,j,k,l,map) + use map_module + implicit none + BEGIN_DOC + ! Returns one integral in the MO basis + END_DOC + integer, intent(in) :: i,j,k,l + integer(key_kind) :: idx + integer :: ii + type(map_type), intent(inout) :: map + real(integral_kind) :: tmp + PROVIDE mo_bielec_integrals_erf_in_map mo_integrals_erf_cache + ii = l-mo_integrals_erf_cache_min + ii = ior(ii, k-mo_integrals_erf_cache_min) + ii = ior(ii, j-mo_integrals_erf_cache_min) + ii = ior(ii, i-mo_integrals_erf_cache_min) + if (iand(ii, -64) /= 0) then + !DIR$ FORCEINLINE + call bielec_integrals_index(i,j,k,l,idx) + !DIR$ FORCEINLINE + call map_get(map,idx,tmp) + get_mo_bielec_integral_erf = dble(tmp) + else + ii = l-mo_integrals_erf_cache_min + ii = ior( ishft(ii,6), k-mo_integrals_erf_cache_min) + ii = ior( ishft(ii,6), j-mo_integrals_erf_cache_min) + ii = ior( ishft(ii,6), i-mo_integrals_erf_cache_min) + get_mo_bielec_integral_erf = mo_integrals_erf_cache(ii) + endif +end + + +double precision function mo_bielec_integral_erf(i,j,k,l) + implicit none + BEGIN_DOC + ! Returns one integral in the MO basis + END_DOC + integer, intent(in) :: i,j,k,l + double precision :: get_mo_bielec_integral_erf + PROVIDE mo_bielec_integrals_erf_in_map mo_integrals_erf_cache + !DIR$ FORCEINLINE + PROVIDE mo_bielec_integrals_erf_in_map + mo_bielec_integral_erf = get_mo_bielec_integral_erf(i,j,k,l,mo_integrals_erf_map) + return +end + +subroutine get_mo_bielec_integrals_erf(j,k,l,sze,out_val,map) + use map_module + implicit none + BEGIN_DOC + ! Returns multiple integrals in the MO basis, all + ! i for j,k,l fixed. + END_DOC + integer, intent(in) :: j,k,l, sze + double precision, intent(out) :: out_val(sze) + type(map_type), intent(inout) :: map + integer :: i + integer(key_kind) :: hash(sze) + real(integral_kind) :: tmp_val(sze) + PROVIDE mo_bielec_integrals_in_map + + do i=1,sze + !DIR$ FORCEINLINE + call bielec_integrals_index(i,j,k,l,hash(i)) + enddo + + if (key_kind == 8) then + call map_get_many(map, hash, out_val, sze) + else + call map_get_many(map, hash, tmp_val, sze) + ! Conversion to double precision + do i=1,sze + out_val(i) = dble(tmp_val(i)) + enddo + endif +end + +subroutine get_mo_bielec_integrals_erf_ij(k,l,sze,out_array,map) + use map_module + implicit none + BEGIN_DOC + ! Returns multiple integrals in the MO basis, all + ! i(1)j(2) 1/r12 k(1)l(2) + ! i, j for k,l fixed. + END_DOC + integer, intent(in) :: k,l, sze + double precision, intent(out) :: out_array(sze,sze) + type(map_type), intent(inout) :: map + integer :: i,j,kk,ll,m + integer(key_kind),allocatable :: hash(:) + integer ,allocatable :: pairs(:,:), iorder(:) + real(integral_kind), allocatable :: tmp_val(:) + + PROVIDE mo_bielec_integrals_erf_in_map + allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), & + tmp_val(sze*sze)) + + kk=0 + out_array = 0.d0 + do j=1,sze + do i=1,sze + kk += 1 + !DIR$ FORCEINLINE + call bielec_integrals_index(i,j,k,l,hash(kk)) + pairs(1,kk) = i + pairs(2,kk) = j + iorder(kk) = kk + enddo + enddo + + logical :: integral_is_in_map + if (key_kind == 8) then + call i8radix_sort(hash,iorder,kk,-1) + else if (key_kind == 4) then + call iradix_sort(hash,iorder,kk,-1) + else if (key_kind == 2) then + call i2radix_sort(hash,iorder,kk,-1) + endif + + call map_get_many(mo_integrals_erf_map, hash, tmp_val, kk) + + do ll=1,kk + m = iorder(ll) + i=pairs(1,m) + j=pairs(2,m) + out_array(i,j) = tmp_val(ll) + enddo + + deallocate(pairs,hash,iorder,tmp_val) +end + +subroutine get_mo_bielec_integrals_erf_coulomb_ii(k,l,sze,out_val,map) + use map_module + implicit none + BEGIN_DOC + ! Returns multiple integrals + ! k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) + ! for k,l fixed. + END_DOC + integer, intent(in) :: k,l, sze + double precision, intent(out) :: out_val(sze) + type(map_type), intent(inout) :: map + integer :: i + integer(key_kind) :: hash(sze) + real(integral_kind) :: tmp_val(sze) + PROVIDE mo_bielec_integrals_in_map + + integer :: kk + do i=1,sze + !DIR$ FORCEINLINE + call bielec_integrals_index(k,i,l,i,hash(i)) + enddo + + if (key_kind == 8) then + call map_get_many(map, hash, out_val, sze) + else + call map_get_many(map, hash, tmp_val, sze) + ! Conversion to double precision + do i=1,sze + out_val(i) = dble(tmp_val(i)) + enddo + endif +end + +subroutine get_mo_bielec_integrals_erf_exch_ii(k,l,sze,out_val,map) + use map_module + implicit none + BEGIN_DOC + ! Returns multiple integrals + ! k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1) + ! for k,l fixed. + END_DOC + integer, intent(in) :: k,l, sze + double precision, intent(out) :: out_val(sze) + type(map_type), intent(inout) :: map + integer :: i + integer(key_kind) :: hash(sze) + real(integral_kind) :: tmp_val(sze) + PROVIDE mo_bielec_integrals_erf_in_map + + integer :: kk + do i=1,sze + !DIR$ FORCEINLINE + call bielec_integrals_index(k,i,i,l,hash(i)) + enddo + + if (key_kind == 8) then + call map_get_many(map, hash, out_val, sze) + else + call map_get_many(map, hash, tmp_val, sze) + ! Conversion to double precision + do i=1,sze + out_val(i) = dble(tmp_val(i)) + enddo + endif +end + + +integer*8 function get_mo_erf_map_size() + implicit none + BEGIN_DOC + ! Return the number of elements in the MO map + END_DOC + get_mo_erf_map_size = mo_integrals_erf_map % n_elements +end diff --git a/plugins/Integrals_erf/mo_bi_integrals.irp.f b/plugins/Integrals_erf/mo_bi_integrals.irp.f new file mode 100644 index 00000000..f4a20cfc --- /dev/null +++ b/plugins/Integrals_erf/mo_bi_integrals.irp.f @@ -0,0 +1,1400 @@ +subroutine mo_bielec_integrals_index(i,j,k,l,i1) + use map_module + implicit none + BEGIN_DOC + ! Computes an unique index for i,j,k,l integrals + END_DOC + integer, intent(in) :: i,j,k,l + integer(key_kind), intent(out) :: i1 + integer(key_kind) :: p,q,r,s,i2 + p = min(i,k) + r = max(i,k) + p = p+ishft(r*r-r,-1) + q = min(j,l) + s = max(j,l) + q = q+ishft(s*s-s,-1) + i1 = min(p,q) + i2 = max(p,q) + i1 = i1+ishft(i2*i2-i2,-1) +end + + +BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ] + use map_module + implicit none + integer(bit_kind) :: mask_ijkl(N_int,4) + integer(bit_kind) :: mask_ijk(N_int,3) + + BEGIN_DOC + ! If True, the map of MO bielectronic integrals is provided + END_DOC + + mo_bielec_integrals_in_map = .True. + if (read_mo_integrals) then + print*,'Reading the MO integrals' + call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map) + print*, 'MO integrals provided' + return + else + PROVIDE ao_bielec_integrals_in_map + endif + + if(no_vvvv_integrals)then + integer :: i,j,k,l + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I I !!!!!!!!!!!!!!!!!!!! + ! (core+inact+act) ^ 4 + ! + print*, '' + print*, '' + do i = 1,N_int + mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,4) = core_inact_act_bitmask_4(i,1) + enddo + call add_integrals_to_map(mask_ijkl) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I V V !!!!!!!!!!!!!!!!!!!! + ! (core+inact+act) ^ 2 (virt) ^2 + ! = J_iv + print*, '' + print*, '' + do i = 1,N_int + mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,2) = virt_bitmask(i,1) + mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,4) = virt_bitmask(i,1) + enddo + call add_integrals_to_map(mask_ijkl) + + ! (core+inact+act) ^ 2 (virt) ^2 + ! = (iv|iv) + print*, '' + print*, '' + do i = 1,N_int + mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,3) = virt_bitmask(i,1) + mask_ijkl(i,4) = virt_bitmask(i,1) + enddo + call add_integrals_to_map(mask_ijkl) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! V V V !!!!!!!!!!!!!!!!!!!!!!! + if(.not.no_vvv_integrals)then + print*, '' + print*, ' and ' + do i = 1,N_int + mask_ijk(i,1) = virt_bitmask(i,1) + mask_ijk(i,2) = virt_bitmask(i,1) + mask_ijk(i,3) = virt_bitmask(i,1) + enddo + call add_integrals_to_map_three_indices(mask_ijk) + endif + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I V !!!!!!!!!!!!!!!!!!!! + ! (core+inact+act) ^ 3 (virt) ^1 + ! + print*, '' + print*, '' + do i = 1,N_int + mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,4) = virt_bitmask(i,1) + enddo + call add_integrals_to_map(mask_ijkl) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I V V V !!!!!!!!!!!!!!!!!!!! + ! (core+inact+act) ^ 1 (virt) ^3 + ! + if(.not.no_ivvv_integrals)then + print*, '' + print*, '' + do i = 1,N_int + mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) + mask_ijkl(i,2) = virt_bitmask(i,1) + mask_ijkl(i,3) = virt_bitmask(i,1) + mask_ijkl(i,4) = virt_bitmask(i,1) + enddo + call add_integrals_to_map_no_exit_34(mask_ijkl) + endif + + else + call add_integrals_to_map(full_ijkl_bitmask_4) + endif + if (write_mo_integrals) then + call ezfio_set_work_empty(.False.) + call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map) + call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read") + endif + +END_PROVIDER + +subroutine set_integrals_jj_into_map + use bitmasks + implicit none + integer :: i,j,n_integrals,i0,j0 + double precision :: buffer_value(mo_tot_num * mo_tot_num) + integer(key_kind) :: buffer_i(mo_tot_num*mo_tot_num) + n_integrals = 0 + do j0 = 1, n_virt_orb + j = list_virt(j0) + do i0 = j0, n_virt_orb + i = list_virt(i0) + n_integrals += 1 + ! mo_bielec_integral_jj_exchange(i,j) = mo_bielec_integral_vv_exchange_from_ao(i,j) + call mo_bielec_integrals_index(i,j,i,j,buffer_i(n_integrals)) + buffer_value(n_integrals) = mo_bielec_integral_vv_from_ao(i,j) + enddo + enddo + call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& + real(mo_integrals_threshold,integral_kind)) + call map_unique(mo_integrals_map) +end + +subroutine set_integrals_exchange_jj_into_map + use bitmasks + implicit none + integer :: i,j,n_integrals,i0,j0 + double precision :: buffer_value(mo_tot_num * mo_tot_num) + integer(key_kind) :: buffer_i(mo_tot_num*mo_tot_num) + n_integrals = 0 + do j0 = 1, n_virt_orb + j = list_virt(j0) + do i0 = j0+1, n_virt_orb + i = list_virt(i0) + n_integrals += 1 + call mo_bielec_integrals_index(i,j,j,i,buffer_i(n_integrals)) + buffer_value(n_integrals) = mo_bielec_integral_vv_exchange_from_ao(i,j) + enddo + enddo + call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& + real(mo_integrals_threshold,integral_kind)) + call map_unique(mo_integrals_map) + +end + +subroutine add_integrals_to_map(mask_ijkl) + use bitmasks + implicit none + + BEGIN_DOC + ! Adds integrals to tha MO map according to some bitmask + END_DOC + + integer(bit_kind), intent(in) :: mask_ijkl(N_int,4) + + integer :: i,j,k,l + integer :: i0,j0,k0,l0 + double precision :: c, cpu_1, cpu_2, wall_1, wall_2, wall_0 + + integer, allocatable :: list_ijkl(:,:) + integer :: n_i, n_j, n_k, n_l + integer, allocatable :: bielec_tmp_0_idx(:) + real(integral_kind), allocatable :: bielec_tmp_0(:,:) + double precision, allocatable :: bielec_tmp_1(:) + double precision, allocatable :: bielec_tmp_2(:,:) + double precision, allocatable :: bielec_tmp_3(:,:,:) + !DEC$ ATTRIBUTES ALIGN : 64 :: bielec_tmp_1, bielec_tmp_2, bielec_tmp_3 + + integer :: n_integrals + integer :: size_buffer + integer(key_kind),allocatable :: buffer_i(:) + real(integral_kind),allocatable :: buffer_value(:) + real :: map_mb + + integer :: i1,j1,k1,l1, ii1, kmax, thread_num + integer :: i2,i3,i4 + double precision,parameter :: thr_coef = 1.d-10 + + PROVIDE ao_bielec_integrals_in_map mo_coef + + !Get list of MOs for i,j,k and l + !------------------------------- + + allocate(list_ijkl(mo_tot_num,4)) + call bitstring_to_list( mask_ijkl(1,1), list_ijkl(1,1), n_i, N_int ) + call bitstring_to_list( mask_ijkl(1,2), list_ijkl(1,2), n_j, N_int ) + call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int ) + call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int ) + character*(2048) :: output(1) + print*, 'i' + call bitstring_to_str( output(1), mask_ijkl(1,1), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijkl(i,1)) + enddo + if(j==0)then + return + endif + + print*, 'j' + call bitstring_to_str( output(1), mask_ijkl(1,2), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijkl(i,2)) + enddo + if(j==0)then + return + endif + + print*, 'k' + call bitstring_to_str( output(1), mask_ijkl(1,3), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijkl(i,3)) + enddo + if(j==0)then + return + endif + + print*, 'l' + call bitstring_to_str( output(1), mask_ijkl(1,4), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijkl(i,4)) + enddo + if(j==0)then + return + endif + + size_buffer = min(ao_num*ao_num*ao_num,16000000) + print*, 'Providing the molecular integrals ' + print*, 'Buffers : ', 8.*(mo_tot_num_align*(n_j)*(n_k+1) + mo_tot_num_align +& + ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core' + + call wall_time(wall_1) + call cpu_time(cpu_1) + double precision :: accu_bis + accu_bis = 0.d0 + + !$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, & + !$OMP bielec_tmp_0_idx, bielec_tmp_0, bielec_tmp_1,bielec_tmp_2,bielec_tmp_3,& + !$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, & + !$OMP wall_0,thread_num,accu_bis) & + !$OMP DEFAULT(NONE) & + !$OMP SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k,n_l,mo_tot_num_align,& + !$OMP mo_coef_transp, & + !$OMP mo_coef_transp_is_built, list_ijkl, & + !$OMP mo_coef_is_built, wall_1, & + !$OMP mo_coef,mo_integrals_threshold,mo_integrals_map) + n_integrals = 0 + wall_0 = wall_1 + allocate(bielec_tmp_3(mo_tot_num_align, n_j, n_k), & + bielec_tmp_1(mo_tot_num_align), & + bielec_tmp_0(ao_num,ao_num), & + bielec_tmp_0_idx(ao_num), & + bielec_tmp_2(mo_tot_num_align, n_j), & + buffer_i(size_buffer), & + buffer_value(size_buffer) ) + + thread_num = 0 + !$ thread_num = omp_get_thread_num() + !$OMP DO SCHEDULE(guided) + do l1 = 1,ao_num + !DEC$ VECTOR ALIGNED + bielec_tmp_3 = 0.d0 + do k1 = 1,ao_num + !DEC$ VECTOR ALIGNED + bielec_tmp_2 = 0.d0 + do j1 = 1,ao_num + call get_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1)) + ! call compute_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1)) + enddo + do j1 = 1,ao_num + kmax = 0 + do i1 = 1,ao_num + c = bielec_tmp_0(i1,j1) + if (c == 0.d0) then + cycle + endif + kmax += 1 + bielec_tmp_0(kmax,j1) = c + bielec_tmp_0_idx(kmax) = i1 + enddo + + if (kmax==0) then + cycle + endif + + !DEC$ VECTOR ALIGNED + bielec_tmp_1 = 0.d0 + ii1=1 + do ii1 = 1,kmax-4,4 + i1 = bielec_tmp_0_idx(ii1) + i2 = bielec_tmp_0_idx(ii1+1) + i3 = bielec_tmp_0_idx(ii1+2) + i4 = bielec_tmp_0_idx(ii1+3) + do i = list_ijkl(1,1), list_ijkl(n_i,1) + bielec_tmp_1(i) = bielec_tmp_1(i) + & + mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) + & + mo_coef_transp(i,i2) * bielec_tmp_0(ii1+1,j1) + & + mo_coef_transp(i,i3) * bielec_tmp_0(ii1+2,j1) + & + mo_coef_transp(i,i4) * bielec_tmp_0(ii1+3,j1) + enddo ! i + enddo ! ii1 + + i2 = ii1 + do ii1 = i2,kmax + i1 = bielec_tmp_0_idx(ii1) + do i = list_ijkl(1,1), list_ijkl(n_i,1) + bielec_tmp_1(i) = bielec_tmp_1(i) + mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) + enddo ! i + enddo ! ii1 + c = 0.d0 + + do i = list_ijkl(1,1), list_ijkl(n_i,1) + c = max(c,abs(bielec_tmp_1(i))) + if (c>mo_integrals_threshold) exit + enddo + if ( c < mo_integrals_threshold ) then + cycle + endif + + do j0 = 1, n_j + j = list_ijkl(j0,2) + c = mo_coef_transp(j,j1) + if (abs(c) < thr_coef) then + cycle + endif + do i = list_ijkl(1,1), list_ijkl(n_i,1) + bielec_tmp_2(i,j0) = bielec_tmp_2(i,j0) + c * bielec_tmp_1(i) + enddo ! i + enddo ! j + enddo !j1 + if ( maxval(abs(bielec_tmp_2)) < mo_integrals_threshold ) then + cycle + endif + + + do k0 = 1, n_k + k = list_ijkl(k0,3) + c = mo_coef_transp(k,k1) + if (abs(c) < thr_coef) then + cycle + endif + + do j0 = 1, n_j + j = list_ijkl(j0,2) + do i = list_ijkl(1,1), k + bielec_tmp_3(i,j0,k0) = bielec_tmp_3(i,j0,k0) + c* bielec_tmp_2(i,j0) + enddo!i + enddo !j + + enddo !k + enddo !k1 + + + + do l0 = 1,n_l + l = list_ijkl(l0,4) + c = mo_coef_transp(l,l1) + if (abs(c) < thr_coef) then + cycle + endif + j1 = ishft((l*l-l),-1) + do j0 = 1, n_j + j = list_ijkl(j0,2) + if (j > l) then + exit + endif + j1 += 1 + do k0 = 1, n_k + k = list_ijkl(k0,3) + i1 = ishft((k*k-k),-1) + if (i1<=j1) then + continue + else + exit + endif + bielec_tmp_1 = 0.d0 + do i0 = 1, n_i + i = list_ijkl(i0,1) + if (i>k) then + exit + endif + bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0) + ! i1+=1 + enddo + + do i0 = 1, n_i + i = list_ijkl(i0,1) + if(i> min(k,j1-i1+list_ijkl(1,1)-1))then + exit + endif + if (abs(bielec_tmp_1(i)) < mo_integrals_threshold) then + cycle + endif + n_integrals += 1 + buffer_value(n_integrals) = bielec_tmp_1(i) + !DEC$ FORCEINLINE + call mo_bielec_integrals_index(i,j,k,l,buffer_i(n_integrals)) + if (n_integrals == size_buffer) then + call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& + real(mo_integrals_threshold,integral_kind)) + n_integrals = 0 + endif + enddo + enddo + enddo + enddo + + call wall_time(wall_2) + if (thread_num == 0) then + if (wall_2 - wall_0 > 1.d0) then + wall_0 = wall_2 + print*, 100.*float(l1)/float(ao_num), '% in ', & + wall_2-wall_1, 's', map_mb(mo_integrals_map) ,'MB' + endif + endif + enddo + !$OMP END DO NOWAIT + deallocate (bielec_tmp_1,bielec_tmp_2,bielec_tmp_3) + + integer :: index_needed + + call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& + real(mo_integrals_threshold,integral_kind)) + deallocate(buffer_i, buffer_value) + !$OMP END PARALLEL + call map_unique(mo_integrals_map) + + call wall_time(wall_2) + call cpu_time(cpu_2) + integer*8 :: get_mo_map_size, mo_map_size + mo_map_size = get_mo_map_size() + + deallocate(list_ijkl) + + + print*,'Molecular integrals provided:' + print*,' Size of MO map ', map_mb(mo_integrals_map) ,'MB' + print*,' Number of MO integrals: ', mo_map_size + print*,' cpu time :',cpu_2 - cpu_1, 's' + print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')' + +end + + +subroutine add_integrals_to_map_three_indices(mask_ijk) + use bitmasks + implicit none + + BEGIN_DOC + ! Adds integrals to tha MO map according to some bitmask + END_DOC + + integer(bit_kind), intent(in) :: mask_ijk(N_int,3) + + integer :: i,j,k,l + integer :: i0,j0,k0,l0 + double precision :: c, cpu_1, cpu_2, wall_1, wall_2, wall_0 + + integer, allocatable :: list_ijkl(:,:) + integer :: n_i, n_j, n_k + integer :: m + integer, allocatable :: bielec_tmp_0_idx(:) + real(integral_kind), allocatable :: bielec_tmp_0(:,:) + double precision, allocatable :: bielec_tmp_1(:) + double precision, allocatable :: bielec_tmp_2(:,:) + double precision, allocatable :: bielec_tmp_3(:,:,:) + !DEC$ ATTRIBUTES ALIGN : 64 :: bielec_tmp_1, bielec_tmp_2, bielec_tmp_3 + + integer :: n_integrals + integer :: size_buffer + integer(key_kind),allocatable :: buffer_i(:) + real(integral_kind),allocatable :: buffer_value(:) + real :: map_mb + + integer :: i1,j1,k1,l1, ii1, kmax, thread_num + integer :: i2,i3,i4 + double precision,parameter :: thr_coef = 1.d-10 + + PROVIDE ao_bielec_integrals_in_map mo_coef + + !Get list of MOs for i,j,k and l + !------------------------------- + + allocate(list_ijkl(mo_tot_num,4)) + call bitstring_to_list( mask_ijk(1,1), list_ijkl(1,1), n_i, N_int ) + call bitstring_to_list( mask_ijk(1,2), list_ijkl(1,2), n_j, N_int ) + call bitstring_to_list( mask_ijk(1,3), list_ijkl(1,3), n_k, N_int ) + character*(2048) :: output(1) + print*, 'i' + call bitstring_to_str( output(1), mask_ijk(1,1), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijk(i,1)) + enddo + if(j==0)then + return + endif + + print*, 'j' + call bitstring_to_str( output(1), mask_ijk(1,2), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijk(i,2)) + enddo + if(j==0)then + return + endif + + print*, 'k' + call bitstring_to_str( output(1), mask_ijk(1,3), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijk(i,3)) + enddo + if(j==0)then + return + endif + + size_buffer = min(ao_num*ao_num*ao_num,16000000) + print*, 'Providing the molecular integrals ' + print*, 'Buffers : ', 8.*(mo_tot_num_align*(n_j)*(n_k+1) + mo_tot_num_align +& + ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core' + + call wall_time(wall_1) + call cpu_time(cpu_1) + double precision :: accu_bis + accu_bis = 0.d0 + !$OMP PARALLEL PRIVATE(m,l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, & + !$OMP bielec_tmp_0_idx, bielec_tmp_0, bielec_tmp_1,bielec_tmp_2,bielec_tmp_3,& + !$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, & + !$OMP wall_0,thread_num,accu_bis) & + !$OMP DEFAULT(NONE) & + !$OMP SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k,mo_tot_num_align,& + !$OMP mo_coef_transp, & + !$OMP mo_coef_transp_is_built, list_ijkl, & + !$OMP mo_coef_is_built, wall_1, & + !$OMP mo_coef,mo_integrals_threshold,mo_integrals_map) + n_integrals = 0 + wall_0 = wall_1 + allocate(bielec_tmp_3(mo_tot_num_align, n_j, n_k), & + bielec_tmp_1(mo_tot_num_align), & + bielec_tmp_0(ao_num,ao_num), & + bielec_tmp_0_idx(ao_num), & + bielec_tmp_2(mo_tot_num_align, n_j), & + buffer_i(size_buffer), & + buffer_value(size_buffer) ) + + thread_num = 0 + !$ thread_num = omp_get_thread_num() + !$OMP DO SCHEDULE(guided) + do l1 = 1,ao_num + !DEC$ VECTOR ALIGNED + bielec_tmp_3 = 0.d0 + do k1 = 1,ao_num + !DEC$ VECTOR ALIGNED + bielec_tmp_2 = 0.d0 + do j1 = 1,ao_num + call get_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1)) + enddo + do j1 = 1,ao_num + kmax = 0 + do i1 = 1,ao_num + c = bielec_tmp_0(i1,j1) + if (c == 0.d0) then + cycle + endif + kmax += 1 + bielec_tmp_0(kmax,j1) = c + bielec_tmp_0_idx(kmax) = i1 + enddo + + if (kmax==0) then + cycle + endif + + !DEC$ VECTOR ALIGNED + bielec_tmp_1 = 0.d0 + ii1=1 + do ii1 = 1,kmax-4,4 + i1 = bielec_tmp_0_idx(ii1) + i2 = bielec_tmp_0_idx(ii1+1) + i3 = bielec_tmp_0_idx(ii1+2) + i4 = bielec_tmp_0_idx(ii1+3) + do i = list_ijkl(1,1), list_ijkl(n_i,1) + bielec_tmp_1(i) = bielec_tmp_1(i) + & + mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) + & + mo_coef_transp(i,i2) * bielec_tmp_0(ii1+1,j1) + & + mo_coef_transp(i,i3) * bielec_tmp_0(ii1+2,j1) + & + mo_coef_transp(i,i4) * bielec_tmp_0(ii1+3,j1) + enddo ! i + enddo ! ii1 + + i2 = ii1 + do ii1 = i2,kmax + i1 = bielec_tmp_0_idx(ii1) + do i = list_ijkl(1,1), list_ijkl(n_i,1) + bielec_tmp_1(i) = bielec_tmp_1(i) + mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) + enddo ! i + enddo ! ii1 + c = 0.d0 + + do i = list_ijkl(1,1), list_ijkl(n_i,1) + c = max(c,abs(bielec_tmp_1(i))) + if (c>mo_integrals_threshold) exit + enddo + if ( c < mo_integrals_threshold ) then + cycle + endif + + do j0 = 1, n_j + j = list_ijkl(j0,2) + c = mo_coef_transp(j,j1) + if (abs(c) < thr_coef) then + cycle + endif + do i = list_ijkl(1,1), list_ijkl(n_i,1) + bielec_tmp_2(i,j0) = bielec_tmp_2(i,j0) + c * bielec_tmp_1(i) + enddo ! i + enddo ! j + enddo !j1 + if ( maxval(abs(bielec_tmp_2)) < mo_integrals_threshold ) then + cycle + endif + + + do k0 = 1, n_k + k = list_ijkl(k0,3) + c = mo_coef_transp(k,k1) + if (abs(c) < thr_coef) then + cycle + endif + + do j0 = 1, n_j + j = list_ijkl(j0,2) + do i = list_ijkl(1,1), k + bielec_tmp_3(i,j0,k0) = bielec_tmp_3(i,j0,k0) + c* bielec_tmp_2(i,j0) + enddo!i + enddo !j + + enddo !k + enddo !k1 + + + + do l0 = 1,n_j + l = list_ijkl(l0,2) + c = mo_coef_transp(l,l1) + if (abs(c) < thr_coef) then + cycle + endif + do k0 = 1, n_k + k = list_ijkl(k0,3) + i1 = ishft((k*k-k),-1) + bielec_tmp_1 = 0.d0 + j0 = l0 + j = list_ijkl(j0,2) + do i0 = 1, n_i + i = list_ijkl(i0,1) + if (i>k) then + exit + endif + bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0) + enddo + + do i0 = 1, n_i + i = list_ijkl(i0,1) + if (i>k) then !min(k,j1-i1) + exit + endif + if (abs(bielec_tmp_1(i)) < mo_integrals_threshold) then + cycle + endif + n_integrals += 1 + buffer_value(n_integrals) = bielec_tmp_1(i) + if(i==k .and. j==l .and. i.ne.j)then + buffer_value(n_integrals) = buffer_value(n_integrals) *0.5d0 + endif + !DEC$ FORCEINLINE + call mo_bielec_integrals_index(i,j,k,l,buffer_i(n_integrals)) + if (n_integrals == size_buffer) then + call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& + real(mo_integrals_threshold,integral_kind)) + n_integrals = 0 + endif + enddo + enddo + enddo + + do l0 = 1,n_j + l = list_ijkl(l0,2) + c = mo_coef_transp(l,l1) + if (abs(c) < thr_coef) then + cycle + endif + do k0 = 1, n_k + k = list_ijkl(k0,3) + i1 = ishft((k*k-k),-1) + bielec_tmp_1 = 0.d0 + j0 = k0 + j = list_ijkl(k0,2) + i0 = l0 + i = list_ijkl(i0,2) + if (k==l) then + cycle + endif + bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0) + + n_integrals += 1 + buffer_value(n_integrals) = bielec_tmp_1(i) + !DEC$ FORCEINLINE + call mo_bielec_integrals_index(i,j,k,l,buffer_i(n_integrals)) + if (n_integrals == size_buffer) then + call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& + real(mo_integrals_threshold,integral_kind)) + n_integrals = 0 + endif + enddo + enddo + + call wall_time(wall_2) + if (thread_num == 0) then + if (wall_2 - wall_0 > 1.d0) then + wall_0 = wall_2 + print*, 100.*float(l1)/float(ao_num), '% in ', & + wall_2-wall_1, 's', map_mb(mo_integrals_map) ,'MB' + endif + endif + enddo + !$OMP END DO NOWAIT + deallocate (bielec_tmp_1,bielec_tmp_2,bielec_tmp_3) + + integer :: index_needed + + call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& + real(mo_integrals_threshold,integral_kind)) + deallocate(buffer_i, buffer_value) + !$OMP END PARALLEL + call map_unique(mo_integrals_map) + + call wall_time(wall_2) + call cpu_time(cpu_2) + integer*8 :: get_mo_map_size, mo_map_size + mo_map_size = get_mo_map_size() + + deallocate(list_ijkl) + + + print*,'Molecular integrals provided:' + print*,' Size of MO map ', map_mb(mo_integrals_map) ,'MB' + print*,' Number of MO integrals: ', mo_map_size + print*,' cpu time :',cpu_2 - cpu_1, 's' + print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')' + +end + + +subroutine add_integrals_to_map_no_exit_34(mask_ijkl) + use bitmasks + implicit none + + BEGIN_DOC + ! Adds integrals to tha MO map according to some bitmask + END_DOC + + integer(bit_kind), intent(in) :: mask_ijkl(N_int,4) + + integer :: i,j,k,l + integer :: i0,j0,k0,l0 + double precision :: c, cpu_1, cpu_2, wall_1, wall_2, wall_0 + + integer, allocatable :: list_ijkl(:,:) + integer :: n_i, n_j, n_k, n_l + integer, allocatable :: bielec_tmp_0_idx(:) + real(integral_kind), allocatable :: bielec_tmp_0(:,:) + double precision, allocatable :: bielec_tmp_1(:) + double precision, allocatable :: bielec_tmp_2(:,:) + double precision, allocatable :: bielec_tmp_3(:,:,:) + !DEC$ ATTRIBUTES ALIGN : 64 :: bielec_tmp_1, bielec_tmp_2, bielec_tmp_3 + + integer :: n_integrals + integer :: size_buffer + integer(key_kind),allocatable :: buffer_i(:) + real(integral_kind),allocatable :: buffer_value(:) + real :: map_mb + + integer :: i1,j1,k1,l1, ii1, kmax, thread_num + integer :: i2,i3,i4 + double precision,parameter :: thr_coef = 1.d-10 + + PROVIDE ao_bielec_integrals_in_map mo_coef + + !Get list of MOs for i,j,k and l + !------------------------------- + + allocate(list_ijkl(mo_tot_num,4)) + call bitstring_to_list( mask_ijkl(1,1), list_ijkl(1,1), n_i, N_int ) + call bitstring_to_list( mask_ijkl(1,2), list_ijkl(1,2), n_j, N_int ) + call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int ) + call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int ) + + size_buffer = min(ao_num*ao_num*ao_num,16000000) + print*, 'Providing the molecular integrals ' + print*, 'Buffers : ', 8.*(mo_tot_num_align*(n_j)*(n_k+1) + mo_tot_num_align +& + ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core' + + call wall_time(wall_1) + call cpu_time(cpu_1) + + !$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, & + !$OMP bielec_tmp_0_idx, bielec_tmp_0, bielec_tmp_1,bielec_tmp_2,bielec_tmp_3,& + !$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, & + !$OMP wall_0,thread_num) & + !$OMP DEFAULT(NONE) & + !$OMP SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k,n_l,mo_tot_num_align,& + !$OMP mo_coef_transp, & + !$OMP mo_coef_transp_is_built, list_ijkl, & + !$OMP mo_coef_is_built, wall_1, & + !$OMP mo_coef,mo_integrals_threshold,mo_integrals_map) + n_integrals = 0 + wall_0 = wall_1 + allocate(bielec_tmp_3(mo_tot_num_align, n_j, n_k), & + bielec_tmp_1(mo_tot_num_align), & + bielec_tmp_0(ao_num,ao_num), & + bielec_tmp_0_idx(ao_num), & + bielec_tmp_2(mo_tot_num_align, n_j), & + buffer_i(size_buffer), & + buffer_value(size_buffer) ) + + thread_num = 0 + !$ thread_num = omp_get_thread_num() + !$OMP DO SCHEDULE(guided) + do l1 = 1,ao_num + !IRP_IF COARRAY + ! if (mod(l1-this_image(),num_images()) /= 0 ) then + ! cycle + ! endif + !IRP_ENDIF + !DEC$ VECTOR ALIGNED + bielec_tmp_3 = 0.d0 + do k1 = 1,ao_num + !DEC$ VECTOR ALIGNED + bielec_tmp_2 = 0.d0 + do j1 = 1,ao_num + call get_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1)) + ! call compute_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1)) + enddo + do j1 = 1,ao_num + kmax = 0 + do i1 = 1,ao_num + c = bielec_tmp_0(i1,j1) + if (c == 0.d0) then + cycle + endif + kmax += 1 + bielec_tmp_0(kmax,j1) = c + bielec_tmp_0_idx(kmax) = i1 + enddo + + if (kmax==0) then + cycle + endif + + !DEC$ VECTOR ALIGNED + bielec_tmp_1 = 0.d0 + ii1=1 + do ii1 = 1,kmax-4,4 + i1 = bielec_tmp_0_idx(ii1) + i2 = bielec_tmp_0_idx(ii1+1) + i3 = bielec_tmp_0_idx(ii1+2) + i4 = bielec_tmp_0_idx(ii1+3) + do i = list_ijkl(1,1), list_ijkl(n_i,1) + bielec_tmp_1(i) = bielec_tmp_1(i) + & + mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) + & + mo_coef_transp(i,i2) * bielec_tmp_0(ii1+1,j1) + & + mo_coef_transp(i,i3) * bielec_tmp_0(ii1+2,j1) + & + mo_coef_transp(i,i4) * bielec_tmp_0(ii1+3,j1) + enddo ! i + enddo ! ii1 + + i2 = ii1 + do ii1 = i2,kmax + i1 = bielec_tmp_0_idx(ii1) + do i = list_ijkl(1,1), list_ijkl(n_i,1) + bielec_tmp_1(i) = bielec_tmp_1(i) + mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) + enddo ! i + enddo ! ii1 + c = 0.d0 + + do i = list_ijkl(1,1), list_ijkl(n_i,1) + c = max(c,abs(bielec_tmp_1(i))) + if (c>mo_integrals_threshold) exit + enddo + if ( c < mo_integrals_threshold ) then + cycle + endif + + do j0 = 1, n_j + j = list_ijkl(j0,2) + c = mo_coef_transp(j,j1) + if (abs(c) < thr_coef) then + cycle + endif + do i = list_ijkl(1,1), list_ijkl(n_i,1) + bielec_tmp_2(i,j0) = bielec_tmp_2(i,j0) + c * bielec_tmp_1(i) + enddo ! i + enddo ! j + enddo !j1 + if ( maxval(abs(bielec_tmp_2)) < mo_integrals_threshold ) then + cycle + endif + + + do k0 = 1, n_k + k = list_ijkl(k0,3) + c = mo_coef_transp(k,k1) + if (abs(c) < thr_coef) then + cycle + endif + + do j0 = 1, n_j + j = list_ijkl(j0,2) + do i = list_ijkl(1,1), k + bielec_tmp_3(i,j0,k0) = bielec_tmp_3(i,j0,k0) + c* bielec_tmp_2(i,j0) + enddo!i + enddo !j + + enddo !k + enddo !k1 + + + + do l0 = 1,n_l + l = list_ijkl(l0,4) + c = mo_coef_transp(l,l1) + if (abs(c) < thr_coef) then + cycle + endif + j1 = ishft((l*l-l),-1) + do j0 = 1, n_j + j = list_ijkl(j0,2) + if (j > l) then + exit + endif + j1 += 1 + do k0 = 1, n_k + k = list_ijkl(k0,3) + i1 = ishft((k*k-k),-1) + bielec_tmp_1 = 0.d0 + do i0 = 1, n_i + i = list_ijkl(i0,1) + if (i>k) then + exit + endif + bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0) + enddo + + do i0 = 1, n_i + i = list_ijkl(i0,1) + if(i> k)then + exit + endif + + if (abs(bielec_tmp_1(i)) < mo_integrals_threshold) then + cycle + endif + n_integrals += 1 + buffer_value(n_integrals) = bielec_tmp_1(i) + !DEC$ FORCEINLINE + call mo_bielec_integrals_index(i,j,k,l,buffer_i(n_integrals)) + if (n_integrals == size_buffer) then + call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& + real(mo_integrals_threshold,integral_kind)) + n_integrals = 0 + endif + enddo + enddo + enddo + enddo + + call wall_time(wall_2) + if (thread_num == 0) then + if (wall_2 - wall_0 > 1.d0) then + wall_0 = wall_2 + print*, 100.*float(l1)/float(ao_num), '% in ', & + wall_2-wall_1, 's', map_mb(mo_integrals_map) ,'MB' + endif + endif + enddo + !$OMP END DO NOWAIT + deallocate (bielec_tmp_1,bielec_tmp_2,bielec_tmp_3) + + call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& + real(mo_integrals_threshold,integral_kind)) + deallocate(buffer_i, buffer_value) + !$OMP END PARALLEL + !IRP_IF COARRAY + ! print*, 'Communicating the map' + ! call communicate_mo_integrals() + !IRP_ENDIF + call map_unique(mo_integrals_map) + + call wall_time(wall_2) + call cpu_time(cpu_2) + integer*8 :: get_mo_map_size, mo_map_size + mo_map_size = get_mo_map_size() + + deallocate(list_ijkl) + + + print*,'Molecular integrals provided:' + print*,' Size of MO map ', map_mb(mo_integrals_map) ,'MB' + print*,' Number of MO integrals: ', mo_map_size + print*,' cpu time :',cpu_2 - cpu_1, 's' + print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')' + + +end + + + + BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_from_ao, (mo_tot_num_align,mo_tot_num) ] +&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_exchange_from_ao, (mo_tot_num_align,mo_tot_num) ] +&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_anti_from_ao, (mo_tot_num_align,mo_tot_num) ] + BEGIN_DOC + ! mo_bielec_integral_jj_from_ao(i,j) = J_ij + ! mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij + ! mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij + END_DOC + implicit none + long_range = .false. + touch long_range +! call routine_mo_bielec_integral_jj_from_ao + +! END_PROVIDER +! +! subroutine routine_mo_bielec_integral_jj_from_ao + integer :: i,j,p,q,r,s + double precision :: c + real(integral_kind) :: integral + integer :: n, pp + real(integral_kind), allocatable :: int_value(:) + integer, allocatable :: int_idx(:) + + double precision, allocatable :: iqrs(:,:), iqsr(:,:), iqis(:), iqri(:) + + if (.not.do_direct_integrals) then + PROVIDE ao_bielec_integrals_in_map mo_coef + endif + + mo_bielec_integral_jj_from_ao = 0.d0 + mo_bielec_integral_jj_exchange_from_ao = 0.d0 + + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: iqrs, iqsr + + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE (i,j,p,q,r,s,integral,c,n,pp,int_value,int_idx, & + !$OMP iqrs, iqsr,iqri,iqis) & + !$OMP SHARED(mo_tot_num,mo_coef_transp,mo_tot_num_align,ao_num,& + !$OMP ao_integrals_threshold,do_direct_integrals) & + !$OMP REDUCTION(+:mo_bielec_integral_jj_from_ao,mo_bielec_integral_jj_exchange_from_ao) + + allocate( int_value(ao_num), int_idx(ao_num), & + iqrs(mo_tot_num_align,ao_num), iqis(mo_tot_num), iqri(mo_tot_num),& + iqsr(mo_tot_num_align,ao_num) ) + + !$OMP DO SCHEDULE (guided) + do s=1,ao_num + do q=1,ao_num + + do j=1,ao_num + !DIR$ VECTOR ALIGNED + do i=1,mo_tot_num + iqrs(i,j) = 0.d0 + iqsr(i,j) = 0.d0 + enddo + enddo + + if (do_direct_integrals) then + double precision :: ao_bielec_integral + do r=1,ao_num + call compute_ao_bielec_integrals(q,r,s,ao_num,int_value) + do p=1,ao_num + integral = int_value(p) + if (abs(integral) > ao_integrals_threshold) then + !DIR$ VECTOR ALIGNED + do i=1,mo_tot_num + iqrs(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + call compute_ao_bielec_integrals(q,s,r,ao_num,int_value) + do p=1,ao_num + integral = int_value(p) + if (abs(integral) > ao_integrals_threshold) then + !DIR$ VECTOR ALIGNED + do i=1,mo_tot_num + iqsr(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + enddo + + else + + do r=1,ao_num + call get_ao_bielec_integrals_non_zero(q,r,s,ao_num,int_value,int_idx,n) + do pp=1,n + p = int_idx(pp) + integral = int_value(pp) + if (abs(integral) > ao_integrals_threshold) then + !DIR$ VECTOR ALIGNED + do i=1,mo_tot_num + iqrs(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + call get_ao_bielec_integrals_non_zero(q,s,r,ao_num,int_value,int_idx,n) + do pp=1,n + p = int_idx(pp) + integral = int_value(pp) + if (abs(integral) > ao_integrals_threshold) then + !DIR$ VECTOR ALIGNED + do i=1,mo_tot_num + iqsr(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + enddo + endif + iqis = 0.d0 + iqri = 0.d0 + do r=1,ao_num + !DIR$ VECTOR ALIGNED + do i=1,mo_tot_num + iqis(i) += mo_coef_transp(i,r) * iqrs(i,r) + iqri(i) += mo_coef_transp(i,r) * iqsr(i,r) + enddo + enddo + do i=1,mo_tot_num + !DIR$ VECTOR ALIGNED + do j=1,mo_tot_num + c = mo_coef_transp(j,q)*mo_coef_transp(j,s) + mo_bielec_integral_jj_from_ao(j,i) += c * iqis(i) + mo_bielec_integral_jj_exchange_from_ao(j,i) += c * iqri(i) + enddo + enddo + + enddo + enddo + !$OMP END DO NOWAIT + deallocate(iqrs,iqsr,int_value,int_idx) + !$OMP END PARALLEL + + mo_bielec_integral_jj_anti_from_ao = mo_bielec_integral_jj_from_ao - mo_bielec_integral_jj_exchange_from_ao + + +! end +END_PROVIDER + BEGIN_PROVIDER [ double precision, mo_bielec_integral_vv_from_ao, (mo_tot_num_align,mo_tot_num) ] +&BEGIN_PROVIDER [ double precision, mo_bielec_integral_vv_exchange_from_ao, (mo_tot_num_align,mo_tot_num) ] +&BEGIN_PROVIDER [ double precision, mo_bielec_integral_vv_anti_from_ao, (mo_tot_num_align,mo_tot_num) ] + implicit none + long_range = .false. + touch long_range + BEGIN_DOC + ! mo_bielec_integral_vv_from_ao(i,j) = J_ij + ! mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij + ! mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij + ! but only for the virtual orbitals + END_DOC + +! END_PROVIDER + +! subroutine routine_mo_bielec_integral_vv_from_ao + + integer :: i,j,p,q,r,s + integer :: i0,j0 + double precision :: c + real(integral_kind) :: integral + integer :: n, pp + real(integral_kind), allocatable :: int_value(:) + integer, allocatable :: int_idx(:) + + double precision, allocatable :: iqrs(:,:), iqsr(:,:), iqis(:), iqri(:) + + if (.not.do_direct_integrals) then + PROVIDE ao_bielec_integrals_in_map mo_coef + endif + + mo_bielec_integral_vv_from_ao = 0.d0 + mo_bielec_integral_vv_exchange_from_ao = 0.d0 + + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: iqrs, iqsr + + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE (i0,j0,i,j,p,q,r,s,integral,c,n,pp,int_value,int_idx,& + !$OMP iqrs, iqsr,iqri,iqis) & + !$OMP SHARED(n_virt_orb,mo_tot_num,list_virt,mo_coef_transp,mo_tot_num_align,ao_num,& + !$OMP ao_integrals_threshold,do_direct_integrals) & + !$OMP REDUCTION(+:mo_bielec_integral_vv_from_ao,mo_bielec_integral_vv_exchange_from_ao) + + allocate( int_value(ao_num), int_idx(ao_num), & + iqrs(mo_tot_num_align,ao_num), iqis(mo_tot_num), iqri(mo_tot_num),& + iqsr(mo_tot_num_align,ao_num) ) + + !$OMP DO SCHEDULE (guided) + do s=1,ao_num + do q=1,ao_num + + do j=1,ao_num + !DIR$ VECTOR ALIGNED + do i0=1,n_virt_orb + i = list_virt(i0) + iqrs(i,j) = 0.d0 + iqsr(i,j) = 0.d0 + enddo + enddo + + if (do_direct_integrals) then + double precision :: ao_bielec_integral + do r=1,ao_num + call compute_ao_bielec_integrals(q,r,s,ao_num,int_value) + do p=1,ao_num + integral = int_value(p) + if (abs(integral) > ao_integrals_threshold) then + !DIR$ VECTOR ALIGNED + do i0=1,n_virt_orb + i = list_virt(i0) + iqrs(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + call compute_ao_bielec_integrals(q,s,r,ao_num,int_value) + do p=1,ao_num + integral = int_value(p) + if (abs(integral) > ao_integrals_threshold) then + !DIR$ VECTOR ALIGNED + do i0=1,n_virt_orb + i =list_virt(i0) + iqsr(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + enddo + + else + + do r=1,ao_num + call get_ao_bielec_integrals_non_zero(q,r,s,ao_num,int_value,int_idx,n) + do pp=1,n + p = int_idx(pp) + integral = int_value(pp) + if (abs(integral) > ao_integrals_threshold) then + !DIR$ VECTOR ALIGNED + do i0=1,n_virt_orb + i =list_virt(i0) + iqrs(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + call get_ao_bielec_integrals_non_zero(q,s,r,ao_num,int_value,int_idx,n) + do pp=1,n + p = int_idx(pp) + integral = int_value(pp) + if (abs(integral) > ao_integrals_threshold) then + !DIR$ VECTOR ALIGNED + do i0=1,n_virt_orb + i = list_virt(i0) + iqsr(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + enddo + endif + iqis = 0.d0 + iqri = 0.d0 + do r=1,ao_num + !DIR$ VECTOR ALIGNED + do i0=1,n_virt_orb + i = list_virt(i0) + iqis(i) += mo_coef_transp(i,r) * iqrs(i,r) + iqri(i) += mo_coef_transp(i,r) * iqsr(i,r) + enddo + enddo + do i0=1,n_virt_orb + i= list_virt(i0) + !DIR$ VECTOR ALIGNED + do j0=1,n_virt_orb + j = list_virt(j0) + c = mo_coef_transp(j,q)*mo_coef_transp(j,s) + mo_bielec_integral_vv_from_ao(j,i) += c * iqis(i) + mo_bielec_integral_vv_exchange_from_ao(j,i) += c * iqri(i) + enddo + enddo + + enddo + enddo + !$OMP END DO NOWAIT + deallocate(iqrs,iqsr,int_value,int_idx) + !$OMP END PARALLEL + + mo_bielec_integral_vv_anti_from_ao = mo_bielec_integral_vv_from_ao - mo_bielec_integral_vv_exchange_from_ao + ! print*, '**********' + ! do i0 =1, n_virt_orb + ! i = list_virt(i0) + ! print*, mo_bielec_integral_vv_from_ao(i,i) + ! enddo + ! print*, '**********' + + +!end +END_PROVIDER + + + BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj, (mo_tot_num_align,mo_tot_num) ] +&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_exchange, (mo_tot_num_align,mo_tot_num) ] +&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_anti, (mo_tot_num_align,mo_tot_num) ] + implicit none + BEGIN_DOC + ! mo_bielec_integral_jj(i,j) = J_ij + ! mo_bielec_integral_jj_exchange(i,j) = K_ij + ! mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij + END_DOC + + integer :: i,j + double precision :: get_mo_bielec_integral + + PROVIDE mo_bielec_integrals_in_map + mo_bielec_integral_jj = 0.d0 + mo_bielec_integral_jj_exchange = 0.d0 + + do j=1,mo_tot_num + do i=1,mo_tot_num + mo_bielec_integral_jj(i,j) = get_mo_bielec_integral(i,j,i,j,mo_integrals_map) + mo_bielec_integral_jj_exchange(i,j) = get_mo_bielec_integral(i,j,j,i,mo_integrals_map) + mo_bielec_integral_jj_anti(i,j) = mo_bielec_integral_jj(i,j) - mo_bielec_integral_jj_exchange(i,j) + enddo + enddo + +END_PROVIDER + + +subroutine clear_mo_map + implicit none + BEGIN_DOC + ! Frees the memory of the MO map + END_DOC + call map_deinit(mo_integrals_map) + FREE mo_integrals_map mo_bielec_integral_jj mo_bielec_integral_jj_anti + FREE mo_bielec_integral_jj_exchange mo_bielec_integrals_in_map + + +end + +subroutine provide_all_mo_integrals + implicit none + provide mo_integrals_map mo_bielec_integral_jj mo_bielec_integral_jj_anti + provide mo_bielec_integral_jj_exchange mo_bielec_integrals_in_map + +end diff --git a/plugins/Integrals_erf/mo_bi_integrals_erf.irp.f b/plugins/Integrals_erf/mo_bi_integrals_erf.irp.f new file mode 100644 index 00000000..c7193819 --- /dev/null +++ b/plugins/Integrals_erf/mo_bi_integrals_erf.irp.f @@ -0,0 +1,616 @@ +subroutine mo_bielec_integrals_erf_index(i,j,k,l,i1) + use map_module + implicit none + BEGIN_DOC + ! Computes an unique index for i,j,k,l integrals + END_DOC + integer, intent(in) :: i,j,k,l + integer(key_kind), intent(out) :: i1 + integer(key_kind) :: p,q,r,s,i2 + p = min(i,k) + r = max(i,k) + p = p+ishft(r*r-r,-1) + q = min(j,l) + s = max(j,l) + q = q+ishft(s*s-s,-1) + i1 = min(p,q) + i2 = max(p,q) + i1 = i1+ishft(i2*i2-i2,-1) +end + + +BEGIN_PROVIDER [ logical, mo_bielec_integrals_erf_in_map ] + use map_module + implicit none + integer(bit_kind) :: mask_ijkl(N_int,4) + integer(bit_kind) :: mask_ijk(N_int,3) + + BEGIN_DOC + ! If True, the map of MO bielectronic integrals is provided + END_DOC + + mo_bielec_integrals_erf_in_map = .True. +! if (read_mo_integrals) then +! print*,'Reading the MO integrals' +! call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map) +! print*, 'MO integrals provided' +! return +! else + PROVIDE ao_bielec_integrals_in_map +! endif + + !if(no_vvvv_integrals)then + ! integer :: i,j,k,l + ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I I !!!!!!!!!!!!!!!!!!!! + ! ! (core+inact+act) ^ 4 + ! ! + ! print*, '' + ! print*, '' + ! do i = 1,N_int + ! mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) + ! mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1) + ! mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1) + ! mask_ijkl(i,4) = core_inact_act_bitmask_4(i,1) + ! enddo + ! call add_integrals_to_map(mask_ijkl) + ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I V V !!!!!!!!!!!!!!!!!!!! + ! ! (core+inact+act) ^ 2 (virt) ^2 + ! ! = J_iv + ! print*, '' + ! print*, '' + ! do i = 1,N_int + ! mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) + ! mask_ijkl(i,2) = virt_bitmask(i,1) + ! mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1) + ! mask_ijkl(i,4) = virt_bitmask(i,1) + ! enddo + ! call add_integrals_to_map(mask_ijkl) + ! + ! ! (core+inact+act) ^ 2 (virt) ^2 + ! ! = (iv|iv) + ! print*, '' + ! print*, '' + ! do i = 1,N_int + ! mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) + ! mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1) + ! mask_ijkl(i,3) = virt_bitmask(i,1) + ! mask_ijkl(i,4) = virt_bitmask(i,1) + ! enddo + ! call add_integrals_to_map(mask_ijkl) + ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! V V V !!!!!!!!!!!!!!!!!!!!!!! + ! if(.not.no_vvv_integrals)then + ! print*, '' + ! print*, ' and ' + ! do i = 1,N_int + ! mask_ijk(i,1) = virt_bitmask(i,1) + ! mask_ijk(i,2) = virt_bitmask(i,1) + ! mask_ijk(i,3) = virt_bitmask(i,1) + ! enddo + ! call add_integrals_to_map_three_indices(mask_ijk) + ! endif + ! + ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I V !!!!!!!!!!!!!!!!!!!! + ! ! (core+inact+act) ^ 3 (virt) ^1 + ! ! + ! print*, '' + ! print*, '' + ! do i = 1,N_int + ! mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) + ! mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1) + ! mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1) + ! mask_ijkl(i,4) = virt_bitmask(i,1) + ! enddo + ! call add_integrals_to_map(mask_ijkl) + ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I V V V !!!!!!!!!!!!!!!!!!!! + ! ! (core+inact+act) ^ 1 (virt) ^3 + ! ! + ! if(.not.no_ivvv_integrals)then + ! print*, '' + ! print*, '' + ! do i = 1,N_int + ! mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) + ! mask_ijkl(i,2) = virt_bitmask(i,1) + ! mask_ijkl(i,3) = virt_bitmask(i,1) + ! mask_ijkl(i,4) = virt_bitmask(i,1) + ! enddo + ! call add_integrals_to_map_no_exit_34(mask_ijkl) + ! endif + ! + !else + call add_integrals_to_map(full_ijkl_bitmask_4) + !endif + !if (write_mo_integrals) then + ! call ezfio_set_work_empty(.False.) + ! call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map) + ! call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read") + !endif + +END_PROVIDER + +subroutine add_integrals_erf_to_map(mask_ijkl) + use bitmasks + implicit none + + BEGIN_DOC + ! Adds integrals to tha MO map according to some bitmask + END_DOC + + integer(bit_kind), intent(in) :: mask_ijkl(N_int,4) + + integer :: i,j,k,l + integer :: i0,j0,k0,l0 + double precision :: c, cpu_1, cpu_2, wall_1, wall_2, wall_0 + + integer, allocatable :: list_ijkl(:,:) + integer :: n_i, n_j, n_k, n_l + integer, allocatable :: bielec_tmp_0_idx(:) + real(integral_kind), allocatable :: bielec_tmp_0(:,:) + double precision, allocatable :: bielec_tmp_1(:) + double precision, allocatable :: bielec_tmp_2(:,:) + double precision, allocatable :: bielec_tmp_3(:,:,:) + !DEC$ ATTRIBUTES ALIGN : 64 :: bielec_tmp_1, bielec_tmp_2, bielec_tmp_3 + + integer :: n_integrals + integer :: size_buffer + integer(key_kind),allocatable :: buffer_i(:) + real(integral_kind),allocatable :: buffer_value(:) + real :: map_mb + + integer :: i1,j1,k1,l1, ii1, kmax, thread_num + integer :: i2,i3,i4 + double precision,parameter :: thr_coef = 1.d-10 + + PROVIDE ao_bielec_integrals_in_map mo_coef + + !Get list of MOs for i,j,k and l + !------------------------------- + + allocate(list_ijkl(mo_tot_num,4)) + call bitstring_to_list( mask_ijkl(1,1), list_ijkl(1,1), n_i, N_int ) + call bitstring_to_list( mask_ijkl(1,2), list_ijkl(1,2), n_j, N_int ) + call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int ) + call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int ) + character*(2048) :: output(1) + print*, 'i' + call bitstring_to_str( output(1), mask_ijkl(1,1), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijkl(i,1)) + enddo + if(j==0)then + return + endif + + print*, 'j' + call bitstring_to_str( output(1), mask_ijkl(1,2), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijkl(i,2)) + enddo + if(j==0)then + return + endif + + print*, 'k' + call bitstring_to_str( output(1), mask_ijkl(1,3), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijkl(i,3)) + enddo + if(j==0)then + return + endif + + print*, 'l' + call bitstring_to_str( output(1), mask_ijkl(1,4), N_int ) + print *, trim(output(1)) + j = 0 + do i = 1, N_int + j += popcnt(mask_ijkl(i,4)) + enddo + if(j==0)then + return + endif + + size_buffer = min(ao_num*ao_num*ao_num,16000000) + print*, 'Providing the molecular integrals ' + print*, 'Buffers : ', 8.*(mo_tot_num_align*(n_j)*(n_k+1) + mo_tot_num_align +& + ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core' + + call wall_time(wall_1) + call cpu_time(cpu_1) + double precision :: accu_bis + accu_bis = 0.d0 + + !$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, & + !$OMP bielec_tmp_0_idx, bielec_tmp_0, bielec_tmp_1,bielec_tmp_2,bielec_tmp_3,& + !$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, & + !$OMP wall_0,thread_num,accu_bis) & + !$OMP DEFAULT(NONE) & + !$OMP SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k,n_l,mo_tot_num_align,& + !$OMP mo_coef_transp, & + !$OMP mo_coef_transp_is_built, list_ijkl, & + !$OMP mo_coef_is_built, wall_1, & + !$OMP mo_coef,mo_integrals_threshold,mo_integrals_erf_map) + n_integrals = 0 + wall_0 = wall_1 + allocate(bielec_tmp_3(mo_tot_num_align, n_j, n_k), & + bielec_tmp_1(mo_tot_num_align), & + bielec_tmp_0(ao_num,ao_num), & + bielec_tmp_0_idx(ao_num), & + bielec_tmp_2(mo_tot_num_align, n_j), & + buffer_i(size_buffer), & + buffer_value(size_buffer) ) + + thread_num = 0 + !$ thread_num = omp_get_thread_num() + !$OMP DO SCHEDULE(guided) + do l1 = 1,ao_num + !DEC$ VECTOR ALIGNED + bielec_tmp_3 = 0.d0 + do k1 = 1,ao_num + !DEC$ VECTOR ALIGNED + bielec_tmp_2 = 0.d0 + do j1 = 1,ao_num + call get_ao_bielec_integrals_erf(j1,k1,l1,ao_num,bielec_tmp_0(1,j1)) + ! call compute_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1)) + enddo + do j1 = 1,ao_num + kmax = 0 + do i1 = 1,ao_num + c = bielec_tmp_0(i1,j1) + if (c == 0.d0) then + cycle + endif + kmax += 1 + bielec_tmp_0(kmax,j1) = c + bielec_tmp_0_idx(kmax) = i1 + enddo + + if (kmax==0) then + cycle + endif + + !DEC$ VECTOR ALIGNED + bielec_tmp_1 = 0.d0 + ii1=1 + do ii1 = 1,kmax-4,4 + i1 = bielec_tmp_0_idx(ii1) + i2 = bielec_tmp_0_idx(ii1+1) + i3 = bielec_tmp_0_idx(ii1+2) + i4 = bielec_tmp_0_idx(ii1+3) + do i = list_ijkl(1,1), list_ijkl(n_i,1) + bielec_tmp_1(i) = bielec_tmp_1(i) + & + mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) + & + mo_coef_transp(i,i2) * bielec_tmp_0(ii1+1,j1) + & + mo_coef_transp(i,i3) * bielec_tmp_0(ii1+2,j1) + & + mo_coef_transp(i,i4) * bielec_tmp_0(ii1+3,j1) + enddo ! i + enddo ! ii1 + + i2 = ii1 + do ii1 = i2,kmax + i1 = bielec_tmp_0_idx(ii1) + do i = list_ijkl(1,1), list_ijkl(n_i,1) + bielec_tmp_1(i) = bielec_tmp_1(i) + mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) + enddo ! i + enddo ! ii1 + c = 0.d0 + + do i = list_ijkl(1,1), list_ijkl(n_i,1) + c = max(c,abs(bielec_tmp_1(i))) + if (c>mo_integrals_threshold) exit + enddo + if ( c < mo_integrals_threshold ) then + cycle + endif + + do j0 = 1, n_j + j = list_ijkl(j0,2) + c = mo_coef_transp(j,j1) + if (abs(c) < thr_coef) then + cycle + endif + do i = list_ijkl(1,1), list_ijkl(n_i,1) + bielec_tmp_2(i,j0) = bielec_tmp_2(i,j0) + c * bielec_tmp_1(i) + enddo ! i + enddo ! j + enddo !j1 + if ( maxval(abs(bielec_tmp_2)) < mo_integrals_threshold ) then + cycle + endif + + + do k0 = 1, n_k + k = list_ijkl(k0,3) + c = mo_coef_transp(k,k1) + if (abs(c) < thr_coef) then + cycle + endif + + do j0 = 1, n_j + j = list_ijkl(j0,2) + do i = list_ijkl(1,1), k + bielec_tmp_3(i,j0,k0) = bielec_tmp_3(i,j0,k0) + c* bielec_tmp_2(i,j0) + enddo!i + enddo !j + + enddo !k + enddo !k1 + + + + do l0 = 1,n_l + l = list_ijkl(l0,4) + c = mo_coef_transp(l,l1) + if (abs(c) < thr_coef) then + cycle + endif + j1 = ishft((l*l-l),-1) + do j0 = 1, n_j + j = list_ijkl(j0,2) + if (j > l) then + exit + endif + j1 += 1 + do k0 = 1, n_k + k = list_ijkl(k0,3) + i1 = ishft((k*k-k),-1) + if (i1<=j1) then + continue + else + exit + endif + bielec_tmp_1 = 0.d0 + do i0 = 1, n_i + i = list_ijkl(i0,1) + if (i>k) then + exit + endif + bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0) + ! i1+=1 + enddo + + do i0 = 1, n_i + i = list_ijkl(i0,1) + if(i> min(k,j1-i1+list_ijkl(1,1)-1))then + exit + endif + if (abs(bielec_tmp_1(i)) < mo_integrals_threshold) then + cycle + endif + n_integrals += 1 + buffer_value(n_integrals) = bielec_tmp_1(i) + !DEC$ FORCEINLINE + call mo_bielec_integrals_erf_index(i,j,k,l,buffer_i(n_integrals)) + if (n_integrals == size_buffer) then + call insert_into_mo_integrals_erf_map(n_integrals,buffer_i,buffer_value,& + real(mo_integrals_threshold,integral_kind)) + n_integrals = 0 + endif + enddo + enddo + enddo + enddo + + call wall_time(wall_2) + if (thread_num == 0) then + if (wall_2 - wall_0 > 1.d0) then + wall_0 = wall_2 + print*, 100.*float(l1)/float(ao_num), '% in ', & + wall_2-wall_1, 's', map_mb(mo_integrals_erf_map) ,'MB' + endif + endif + enddo + !$OMP END DO NOWAIT + deallocate (bielec_tmp_1,bielec_tmp_2,bielec_tmp_3) + + integer :: index_needed + + call insert_into_mo_integrals_erf_map(n_integrals,buffer_i,buffer_value,& + real(mo_integrals_threshold,integral_kind)) + deallocate(buffer_i, buffer_value) + !$OMP END PARALLEL + call map_unique(mo_integrals_erf_map) + + call wall_time(wall_2) + call cpu_time(cpu_2) + integer*8 :: get_mo_erf_map_size, mo_erf_map_size + mo_erf_map_size = get_mo_erf_map_size() + + deallocate(list_ijkl) + + + print*,'Molecular integrals provided:' + print*,' Size of MO map ', map_mb(mo_integrals_erf_map) ,'MB' + print*,' Number of MO integrals: ', mo_erf_map_size + print*,' cpu time :',cpu_2 - cpu_1, 's' + print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')' + +end + + + + BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj_from_ao, (mo_tot_num_align,mo_tot_num) ] +&BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj_exchange_from_ao, (mo_tot_num_align,mo_tot_num) ] +&BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj_anti_from_ao, (mo_tot_num_align,mo_tot_num) ] + BEGIN_DOC + ! mo_bielec_integral_jj_from_ao(i,j) = J_ij + ! mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij + ! mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij + END_DOC + implicit none + integer :: i,j,p,q,r,s + double precision :: c + real(integral_kind) :: integral + integer :: n, pp + real(integral_kind), allocatable :: int_value(:) + integer, allocatable :: int_idx(:) + + double precision, allocatable :: iqrs(:,:), iqsr(:,:), iqis(:), iqri(:) + + if (.not.do_direct_integrals) then + PROVIDE ao_bielec_integrals_erf_in_map mo_coef + endif + + mo_bielec_integral_erf_jj_from_ao = 0.d0 + mo_bielec_integral_erf_jj_exchange_from_ao = 0.d0 + + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: iqrs, iqsr + + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE (i,j,p,q,r,s,integral,c,n,pp,int_value,int_idx, & + !$OMP iqrs, iqsr,iqri,iqis) & + !$OMP SHARED(mo_tot_num,mo_coef_transp,mo_tot_num_align,ao_num,& + !$OMP ao_integrals_threshold,do_direct_integrals) & + !$OMP REDUCTION(+:mo_bielec_integral_erf_jj_from_ao,mo_bielec_integral_erf_jj_exchange_from_ao) + + allocate( int_value(ao_num), int_idx(ao_num), & + iqrs(mo_tot_num_align,ao_num), iqis(mo_tot_num), iqri(mo_tot_num),& + iqsr(mo_tot_num_align,ao_num) ) + + !$OMP DO SCHEDULE (guided) + do s=1,ao_num + do q=1,ao_num + + do j=1,ao_num + !DIR$ VECTOR ALIGNED + do i=1,mo_tot_num + iqrs(i,j) = 0.d0 + iqsr(i,j) = 0.d0 + enddo + enddo + + if (do_direct_integrals) then + double precision :: ao_bielec_integral_erf + do r=1,ao_num + call compute_ao_bielec_integrals_erf(q,r,s,ao_num,int_value) + do p=1,ao_num + integral = int_value(p) + if (abs(integral) > ao_integrals_threshold) then + !DIR$ VECTOR ALIGNED + do i=1,mo_tot_num + iqrs(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + call compute_ao_bielec_integrals_erf(q,s,r,ao_num,int_value) + do p=1,ao_num + integral = int_value(p) + if (abs(integral) > ao_integrals_threshold) then + !DIR$ VECTOR ALIGNED + do i=1,mo_tot_num + iqsr(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + enddo + + else + + do r=1,ao_num + call get_ao_bielec_integrals_erf_non_zero(q,r,s,ao_num,int_value,int_idx,n) + do pp=1,n + p = int_idx(pp) + integral = int_value(pp) + if (abs(integral) > ao_integrals_threshold) then + !DIR$ VECTOR ALIGNED + do i=1,mo_tot_num + iqrs(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + call get_ao_bielec_integrals_erf_non_zero(q,s,r,ao_num,int_value,int_idx,n) + do pp=1,n + p = int_idx(pp) + integral = int_value(pp) + if (abs(integral) > ao_integrals_threshold) then + !DIR$ VECTOR ALIGNED + do i=1,mo_tot_num + iqsr(i,r) += mo_coef_transp(i,p) * integral + enddo + endif + enddo + enddo + endif + iqis = 0.d0 + iqri = 0.d0 + do r=1,ao_num + !DIR$ VECTOR ALIGNED + do i=1,mo_tot_num + iqis(i) += mo_coef_transp(i,r) * iqrs(i,r) + iqri(i) += mo_coef_transp(i,r) * iqsr(i,r) + enddo + enddo + do i=1,mo_tot_num + !DIR$ VECTOR ALIGNED + do j=1,mo_tot_num + c = mo_coef_transp(j,q)*mo_coef_transp(j,s) + mo_bielec_integral_erf_jj_from_ao(j,i) += c * iqis(i) + mo_bielec_integral_erf_jj_exchange_from_ao(j,i) += c * iqri(i) + enddo + enddo + + enddo + enddo + !$OMP END DO NOWAIT + deallocate(iqrs,iqsr,int_value,int_idx) + !$OMP END PARALLEL + + mo_bielec_integral_erf_jj_anti_from_ao = mo_bielec_integral_erf_jj_from_ao - mo_bielec_integral_erf_jj_exchange_from_ao + + +! end +END_PROVIDER + + + BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj, (mo_tot_num_align,mo_tot_num) ] +&BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj_exchange, (mo_tot_num_align,mo_tot_num) ] +&BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj_anti, (mo_tot_num_align,mo_tot_num) ] + implicit none + BEGIN_DOC + ! mo_bielec_integral_jj(i,j) = J_ij + ! mo_bielec_integral_jj_exchange(i,j) = K_ij + ! mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij + END_DOC + + integer :: i,j + double precision :: get_mo_bielec_integral_erf + + PROVIDE mo_bielec_integrals_erf_in_map + mo_bielec_integral_erf_jj = 0.d0 + mo_bielec_integral_erf_jj_exchange = 0.d0 + + do j=1,mo_tot_num + do i=1,mo_tot_num + mo_bielec_integral_erf_jj(i,j) = get_mo_bielec_integral_erf(i,j,i,j,mo_integrals_map) + mo_bielec_integral_erf_jj_exchange(i,j) = get_mo_bielec_integral_erf(i,j,j,i,mo_integrals_map) + mo_bielec_integral_erf_jj_anti(i,j) = mo_bielec_integral_erf_jj(i,j) - mo_bielec_integral_erf_jj_exchange(i,j) + enddo + enddo + +END_PROVIDER + + +subroutine clear_mo_erf_map + implicit none + BEGIN_DOC + ! Frees the memory of the MO map + END_DOC + call map_deinit(mo_integrals_erf_map) + FREE mo_integrals_erf_map mo_bielec_integral_erf_jj mo_bielec_integral_erf_jj_anti + FREE mo_bielec_integral_Erf_jj_exchange mo_bielec_integrals_erf_in_map + + +end + +subroutine provide_all_mo_integrals_erf + implicit none + provide mo_integrals_erf_map mo_bielec_integral_erf_jj mo_bielec_integral_erf_jj_anti + provide mo_bielec_integral_erf_jj_exchange mo_bielec_integrals_erf_in_map + +end diff --git a/plugins/Integrals_erf/providers_ao_erf.irp.f b/plugins/Integrals_erf/providers_ao_erf.irp.f new file mode 100644 index 00000000..cff3e49c --- /dev/null +++ b/plugins/Integrals_erf/providers_ao_erf.irp.f @@ -0,0 +1,119 @@ + +BEGIN_PROVIDER [ logical, ao_bielec_integrals_erf_in_map ] + implicit none + use f77_zmq + use map_module + BEGIN_DOC + ! Map of Atomic integrals + ! i(r1) j(r2) 1/r12 k(r1) l(r2) + END_DOC + + integer :: i,j,k,l + double precision :: ao_bielec_integral_erf,cpu_1,cpu_2, wall_1, wall_2 + double precision :: integral, wall_0 + include 'Utils/constants.include.F' + + ! For integrals file + integer(key_kind),allocatable :: buffer_i(:) + integer,parameter :: size_buffer = 1024*64 + real(integral_kind),allocatable :: buffer_value(:) + + integer :: n_integrals, rc + integer :: kk, m, j1, i1, lmax + character*(64) :: fmt + + integral = ao_bielec_integral_erf(1,1,1,1) + + real :: map_mb +! PROVIDE read_ao_integrals disk_access_ao_integrals +! if (read_ao_integrals) then +! print*,'Reading the AO integrals' +! call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) +! print*, 'AO integrals provided' +! ao_bielec_integrals_in_map = .True. +! return +! endif + + print*, 'Providing the AO integrals' + call wall_time(wall_0) + call wall_time(wall_1) + call cpu_time(cpu_1) + + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals') + + character(len=:), allocatable :: task + allocate(character(len=ao_num*12) :: task) + write(fmt,*) '(', ao_num, '(I5,X,I5,''|''))' + do l=1,ao_num + write(task,fmt) (i,l, i=1,l) + call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) + enddo + deallocate(task) + + call zmq_set_running(zmq_to_qp_run_socket) + + PROVIDE nproc + !$OMP PARALLEL DEFAULT(private) num_threads(nproc+1) + i = omp_get_thread_num() + if (i==0) then + call ao_bielec_integrals_erf_in_map_collector(i) + else + call ao_bielec_integrals_erf_in_map_slave_inproc(i) + endif + !$OMP END PARALLEL + + call end_parallel_job(zmq_to_qp_run_socket, 'ao_integrals') + + + print*, 'Sorting the map' + call map_sort(ao_integrals_erf_map) + call cpu_time(cpu_2) + call wall_time(wall_2) + integer(map_size_kind) :: get_ao_erf_map_size, ao_erf_map_size + ao_erf_map_size = get_ao_erf_map_size() + + print*, 'AO integrals provided:' + print*, ' Size of AO map : ', map_mb(ao_integrals_erf_map) ,'MB' + print*, ' Number of AO integrals :', ao_erf_map_size + print*, ' cpu time :',cpu_2 - cpu_1, 's' + print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )' + + ao_bielec_integrals_erf_in_map = .True. + +! if (write_ao_integrals) then +! call ezfio_set_work_empty(.False.) +! call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_erf_map) +! call ezfio_set_integrals_bielec_disk_access_ao_integrals("Read") +! endif + +END_PROVIDER + + + + +BEGIN_PROVIDER [ double precision, ao_bielec_integral_erf_schwartz,(ao_num,ao_num) ] + implicit none + BEGIN_DOC + ! Needed to compute Schwartz inequalities + END_DOC + + integer :: i,k + double precision :: ao_bielec_integral_erf,cpu_1,cpu_2, wall_1, wall_2 + + ao_bielec_integral_erf_schwartz(1,1) = ao_bielec_integral_erf(1,1,1,1) + !$OMP PARALLEL DO PRIVATE(i,k) & + !$OMP DEFAULT(NONE) & + !$OMP SHARED (ao_num,ao_bielec_integral_erf_schwartz) & + !$OMP SCHEDULE(dynamic) + do i=1,ao_num + do k=1,i + ao_bielec_integral_erf_schwartz(i,k) = dsqrt(ao_bielec_integral_erf(i,k,i,k)) + ao_bielec_integral_erf_schwartz(k,i) = ao_bielec_integral_erf_schwartz(i,k) + enddo + enddo + !$OMP END PARALLEL DO + +END_PROVIDER + + diff --git a/plugins/Integrals_erf/providers_ao_standard.irp.f b/plugins/Integrals_erf/providers_ao_standard.irp.f new file mode 100644 index 00000000..c0b043da --- /dev/null +++ b/plugins/Integrals_erf/providers_ao_standard.irp.f @@ -0,0 +1,116 @@ + +BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ] + implicit none + use f77_zmq + use map_module + BEGIN_DOC + ! Map of Atomic integrals + ! i(r1) j(r2) 1/r12 k(r1) l(r2) + END_DOC + + integer :: i,j,k,l + double precision :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2 + double precision :: integral, wall_0 + include 'Utils/constants.include.F' + + ! For integrals file + integer(key_kind),allocatable :: buffer_i(:) + integer,parameter :: size_buffer = 1024*64 + real(integral_kind),allocatable :: buffer_value(:) + + integer :: n_integrals, rc + integer :: kk, m, j1, i1, lmax + character*(64) :: fmt + + integral = ao_bielec_integral(1,1,1,1) + + real :: map_mb + PROVIDE read_ao_integrals disk_access_ao_integrals + if (read_ao_integrals) then + print*,'Reading the AO integrals' + call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) + print*, 'AO integrals provided' + ao_bielec_integrals_in_map = .True. + return + endif + + print*, 'Providing the AO integrals' + call wall_time(wall_0) + call wall_time(wall_1) + call cpu_time(cpu_1) + + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals') + + character(len=:), allocatable :: task + allocate(character(len=ao_num*12) :: task) + write(fmt,*) '(', ao_num, '(I5,X,I5,''|''))' + do l=1,ao_num + write(task,fmt) (i,l, i=1,l) + call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) + enddo + deallocate(task) + + call zmq_set_running(zmq_to_qp_run_socket) + + PROVIDE nproc + !$OMP PARALLEL DEFAULT(private) num_threads(nproc+1) + i = omp_get_thread_num() + if (i==0) then + call ao_bielec_integrals_in_map_collector(i) + else + call ao_bielec_integrals_in_map_slave_inproc(i) + endif + !$OMP END PARALLEL + + call end_parallel_job(zmq_to_qp_run_socket, 'ao_integrals') + + + print*, 'Sorting the map' + call map_sort(ao_integrals_map) + call cpu_time(cpu_2) + call wall_time(wall_2) + integer(map_size_kind) :: get_ao_map_size, ao_map_size + ao_map_size = get_ao_map_size() + + print*, 'AO integrals provided:' + print*, ' Size of AO map : ', map_mb(ao_integrals_map) ,'MB' + print*, ' Number of AO integrals :', ao_map_size + print*, ' cpu time :',cpu_2 - cpu_1, 's' + print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )' + + ao_bielec_integrals_in_map = .True. + + if (write_ao_integrals) then + call ezfio_set_work_empty(.False.) + call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) + call ezfio_set_integrals_bielec_disk_access_ao_integrals("Read") + endif + +END_PROVIDER + +BEGIN_PROVIDER [ double precision, ao_bielec_integral_schwartz,(ao_num,ao_num) ] + implicit none + BEGIN_DOC + ! Needed to compute Schwartz inequalities + END_DOC + + integer :: i,k + double precision :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2 + + ao_bielec_integral_schwartz(1,1) = ao_bielec_integral(1,1,1,1) + !$OMP PARALLEL DO PRIVATE(i,k) & + !$OMP DEFAULT(NONE) & + !$OMP SHARED (ao_num,ao_bielec_integral_schwartz) & + !$OMP SCHEDULE(dynamic) + do i=1,ao_num + do k=1,i + ao_bielec_integral_schwartz(i,k) = dsqrt(ao_bielec_integral(i,k,i,k)) + ao_bielec_integral_schwartz(k,i) = ao_bielec_integral_schwartz(i,k) + enddo + enddo + !$OMP END PARALLEL DO + +END_PROVIDER + + diff --git a/plugins/Integrals_erf/qp_ao_ints.irp.f b/plugins/Integrals_erf/qp_ao_ints.irp.f new file mode 100644 index 00000000..93f62a7d --- /dev/null +++ b/plugins/Integrals_erf/qp_ao_ints.irp.f @@ -0,0 +1,32 @@ +program qp_ao_ints + use omp_lib + implicit none + BEGIN_DOC +! Increments a running calculation to compute AO integrals + END_DOC + integer :: i + + call switch_qp_run_to_master + + zmq_context = f77_zmq_ctx_new () + + ! Set the state of the ZMQ + zmq_state = 'ao_integrals' + + ! Provide everything needed + double precision :: integral, ao_bielec_integral + integral = ao_bielec_integral(1,1,1,1) + + character*(64) :: state + call wait_for_state(zmq_state,state) + do while (state /= 'Stopped') + !$OMP PARALLEL DEFAULT(PRIVATE) PRIVATE(i) + i = omp_get_thread_num() + call ao_bielec_integrals_in_map_slave_tcp(i) + !$OMP END PARALLEL + call wait_for_state(zmq_state,state) + enddo + + print *, 'Done' +end + diff --git a/plugins/Integrals_erf/read_write.irp.f b/plugins/Integrals_erf/read_write.irp.f new file mode 100644 index 00000000..5b2b7f3e --- /dev/null +++ b/plugins/Integrals_erf/read_write.irp.f @@ -0,0 +1,47 @@ +BEGIN_PROVIDER [ logical, read_ao_integrals ] +&BEGIN_PROVIDER [ logical, read_mo_integrals ] +&BEGIN_PROVIDER [ logical, write_ao_integrals ] +&BEGIN_PROVIDER [ logical, write_mo_integrals ] + + BEGIN_DOC +! One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals + END_DOC +implicit none + + if (disk_access_ao_integrals.EQ.'Read') then + read_ao_integrals = .True. + write_ao_integrals = .False. + + else if (disk_access_ao_integrals.EQ.'Write') then + read_ao_integrals = .False. + write_ao_integrals = .True. + + else if (disk_access_ao_integrals.EQ.'None') then + read_ao_integrals = .False. + write_ao_integrals = .False. + + else + print *, 'bielec_integrals/disk_access_ao_integrals has a wrong type' + stop 1 + + endif + + if (disk_access_mo_integrals.EQ.'Read') then + read_mo_integrals = .True. + write_mo_integrals = .False. + + else if (disk_access_mo_integrals.EQ.'Write') then + read_mo_integrals = .False. + write_mo_integrals = .True. + + else if (disk_access_mo_integrals.EQ.'None') then + read_mo_integrals = .False. + write_mo_integrals = .False. + + else + print *, 'bielec_integrals/disk_access_mo_integrals has a wrong type' + stop 1 + + endif + +END_PROVIDER diff --git a/plugins/Integrals_erf/test_bitmasks_integrals.irp.f b/plugins/Integrals_erf/test_bitmasks_integrals.irp.f new file mode 100644 index 00000000..d0eba3f7 --- /dev/null +++ b/plugins/Integrals_erf/test_bitmasks_integrals.irp.f @@ -0,0 +1,33 @@ +program pouet + implicit none + + call routine + +end + +subroutine routine + implicit none + integer(bit_kind) :: mask_ijkl(N_int,4) + integer, allocatable :: list_ijkl(:,:) + integer :: i,j + integer :: n_i,n_j,n_k,n_l + do i = 1,N_int + mask_ijkl(i,1) = inact_bitmask(i,1) + mask_ijkl(i,2) = inact_bitmask(i,1) + mask_ijkl(i,3) = inact_bitmask(i,1) + mask_ijkl(i,4) = inact_bitmask(i,1) + enddo + allocate(list_ijkl(mo_tot_num,4)) + call bitstring_to_list( mask_ijkl(1,1), list_ijkl(1,1), n_i, N_int ) + call bitstring_to_list( mask_ijkl(1,2), list_ijkl(1,2), n_j, N_int ) + call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int ) + call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int ) + print*,'n_i,n_j = ',n_i,n_j + print*,'n_k,n_l = ',n_k,n_l + do i =1, n_i + print*,list_ijkl(i,1), list_ijkl(i,2) + enddo + deallocate(list_ijkl) + + +end diff --git a/plugins/core_integrals/AO_Basis b/plugins/core_integrals/AO_Basis deleted file mode 120000 index bee933ae..00000000 --- a/plugins/core_integrals/AO_Basis +++ /dev/null @@ -1 +0,0 @@ -/home/giner/qp_bis/quantum_package/src/AO_Basis \ No newline at end of file diff --git a/plugins/core_integrals/Bitmask b/plugins/core_integrals/Bitmask deleted file mode 120000 index 2f693e1c..00000000 --- a/plugins/core_integrals/Bitmask +++ /dev/null @@ -1 +0,0 @@ -/home/giner/qp_bis/quantum_package/src/Bitmask \ No newline at end of file diff --git a/plugins/core_integrals/Electrons b/plugins/core_integrals/Electrons deleted file mode 120000 index c29d5ab7..00000000 --- a/plugins/core_integrals/Electrons +++ /dev/null @@ -1 +0,0 @@ -/home/giner/qp_bis/quantum_package/src/Electrons \ No newline at end of file diff --git a/plugins/core_integrals/Ezfio_files b/plugins/core_integrals/Ezfio_files deleted file mode 120000 index 07172795..00000000 --- a/plugins/core_integrals/Ezfio_files +++ /dev/null @@ -1 +0,0 @@ -/home/giner/qp_bis/quantum_package/src/Ezfio_files \ No newline at end of file diff --git a/plugins/core_integrals/Integrals_Bielec b/plugins/core_integrals/Integrals_Bielec deleted file mode 120000 index fe90d314..00000000 --- a/plugins/core_integrals/Integrals_Bielec +++ /dev/null @@ -1 +0,0 @@ -/home/giner/qp_bis/quantum_package/src/Integrals_Bielec \ No newline at end of file diff --git a/plugins/core_integrals/Integrals_Monoelec b/plugins/core_integrals/Integrals_Monoelec deleted file mode 120000 index ef392ff9..00000000 --- a/plugins/core_integrals/Integrals_Monoelec +++ /dev/null @@ -1 +0,0 @@ -/home/giner/qp_bis/quantum_package/src/Integrals_Monoelec \ No newline at end of file diff --git a/plugins/core_integrals/MO_Basis b/plugins/core_integrals/MO_Basis deleted file mode 120000 index 55d01a67..00000000 --- a/plugins/core_integrals/MO_Basis +++ /dev/null @@ -1 +0,0 @@ -/home/giner/qp_bis/quantum_package/src/MO_Basis \ No newline at end of file diff --git a/plugins/core_integrals/Makefile b/plugins/core_integrals/Makefile deleted file mode 100644 index bfcd2493..00000000 --- a/plugins/core_integrals/Makefile +++ /dev/null @@ -1,16 +0,0 @@ -IRPF90 = irpf90 #-a -d -FC = gfortran -FCFLAGS= -O2 -ffree-line-length-none -I . -NINJA = ninja -AR = ar -RANLIB = ranlib - -SRC= -OBJ= -LIB= - -include irpf90.make -export - -irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile - $(IRPF90) diff --git a/plugins/core_integrals/Nuclei b/plugins/core_integrals/Nuclei deleted file mode 120000 index a21d375b..00000000 --- a/plugins/core_integrals/Nuclei +++ /dev/null @@ -1 +0,0 @@ -/home/giner/qp_bis/quantum_package/src/Nuclei \ No newline at end of file diff --git a/plugins/core_integrals/Pseudo b/plugins/core_integrals/Pseudo 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z<^69{YX;|J(qO@y_z5Z1e>51-;yvW6CRe!0@*2aLU^J%!DxdI1Mjaz&z_@DjrLV3w zyKfWAq8Lxn3nzbo1S7Nr0}6F!w^vQcycj9WmK20mGG5(pKOF(#(|hinIsr#QhC8=3 z+nuYvw@5!v0$-3mK7I%$7+EOIbo%u;xGF5l{F$|cn(Nkb5Dl~cQl3kB!V0ez_9O|g zxtEQ5l%X@8jVHczWqiD2!yUM|8vNv{<|TB4POJm8((Zu-Y^1%{4b$UBaL5Uls9+X?gAp!%MvB^()8>u8 Oh6Kpbwt8 Date: Sun, 16 Apr 2017 22:49:38 +0200 Subject: [PATCH 59/64] beginning to clean erf integrals --- plugins/Integrals_erf/EZFIO.cfg | 16 ++----- .../map_integrals_long_range.irp.f | 19 +++++++- plugins/Integrals_erf/mo_bi_integrals.irp.f | 6 +-- .../Integrals_erf/mo_bi_integrals_erf.irp.f | 30 ++++++------ plugins/Integrals_erf/providers_ao_erf.irp.f | 32 ++++++------- .../Integrals_erf/providers_ao_standard.irp.f | 2 +- plugins/Integrals_erf/read_write.irp.f | 48 +++++++++++++++++++ src/Determinants/EZFIO.cfg | 6 +++ src/Determinants/density_matrix.irp.f | 15 ++++++ src/Integrals_Bielec/EZFIO.cfg | 15 ------ src/Integrals_Bielec/ao_bi_integrals.irp.f | 37 ++++---------- src/Integrals_Monoelec/mo_mono_ints.irp.f | 25 +++++++--- 12 files changed, 151 insertions(+), 100 deletions(-) diff --git a/plugins/Integrals_erf/EZFIO.cfg b/plugins/Integrals_erf/EZFIO.cfg index fb08245f..ca798f68 100644 --- a/plugins/Integrals_erf/EZFIO.cfg +++ b/plugins/Integrals_erf/EZFIO.cfg @@ -32,16 +32,16 @@ doc: Read/Write MO integrals from/to disk [ Write | Read | None ] interface: ezfio,provider,ocaml default: None -[disk_access_ao_integrals_standard] +[disk_access_ao_integrals_erf] type: Disk_access -doc: Read/Write AO integrals_standard from/to disk [ Write | Read | None ] +doc: Read/Write AO integrals with the long range interaction from/to disk [ Write | Read | None ] interface: ezfio,provider,ocaml default: None -[disk_access_mo_integrals_standard] +[disk_access_mo_integrals_erf] type: Disk_access -doc: Read/Write MO integrals_standard from/to disk [ Write | Read | None ] +doc: Read/Write MO integrals with the long range interaction from/to disk [ Write | Read | None ] interface: ezfio,provider,ocaml default: None @@ -74,11 +74,3 @@ interface: ezfio,provider,ocaml default: 0.5 ezfio_name: mu_erf - -[long_range] -type: logical -doc: if true, compute all the integrals using the long range interaction -interface: ezfio,provider,ocaml -default: False -ezfio_name: long_range - diff --git a/plugins/Integrals_erf/map_integrals_long_range.irp.f b/plugins/Integrals_erf/map_integrals_long_range.irp.f index 2ab2f14f..8f24692a 100644 --- a/plugins/Integrals_erf/map_integrals_long_range.irp.f +++ b/plugins/Integrals_erf/map_integrals_long_range.irp.f @@ -28,6 +28,7 @@ END_PROVIDER END_PROVIDER BEGIN_PROVIDER [ double precision, ao_integrals_erf_cache, (0:64*64*64*64) ] + use map_module implicit none BEGIN_DOC ! Cache of AO integrals for fast access @@ -42,7 +43,7 @@ BEGIN_PROVIDER [ double precision, ao_integrals_erf_cache, (0:64*64*64*64) ] do j=ao_integrals_erf_cache_min,ao_integrals_erf_cache_max do i=ao_integrals_erf_cache_min,ao_integrals_erf_cache_max !DIR$ FORCEINLINE - call bielec_integrals_erf_index(i,j,k,l,idx) + call bielec_integrals_index(i,j,k,l,idx) !DIR$ FORCEINLINE call map_get(ao_integrals_erf_map,idx,integral) ii = l-ao_integrals_erf_cache_min @@ -343,7 +344,21 @@ BEGIN_PROVIDER [ type(map_type), mo_integrals_erf_map ] print*, 'MO map initialized' END_PROVIDER -subroutine insert_into_mo_integrals_map(n_integrals, & +subroutine insert_into_ao_integrals_erf_map(n_integrals,buffer_i, buffer_values) + use map_module + implicit none + BEGIN_DOC + ! Create new entry into AO map + END_DOC + + integer, intent(in) :: n_integrals + integer(key_kind), intent(inout) :: buffer_i(n_integrals) + real(integral_kind), intent(inout) :: buffer_values(n_integrals) + + call map_append(ao_integrals_erf_map, buffer_i, buffer_values, n_integrals) +end + +subroutine insert_into_mo_integrals_erf_map(n_integrals, & buffer_i, buffer_values, thr) use map_module implicit none diff --git a/plugins/Integrals_erf/mo_bi_integrals.irp.f b/plugins/Integrals_erf/mo_bi_integrals.irp.f index f4a20cfc..9cca2e12 100644 --- a/plugins/Integrals_erf/mo_bi_integrals.irp.f +++ b/plugins/Integrals_erf/mo_bi_integrals.irp.f @@ -122,7 +122,7 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ] if (write_mo_integrals) then call ezfio_set_work_empty(.False.) call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map) - call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read") + call ezfio_set_integrals_erf_disk_access_mo_integrals("Read") endif END_PROVIDER @@ -1065,8 +1065,6 @@ end ! mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij END_DOC implicit none - long_range = .false. - touch long_range ! call routine_mo_bielec_integral_jj_from_ao ! END_PROVIDER @@ -1199,8 +1197,6 @@ END_PROVIDER &BEGIN_PROVIDER [ double precision, mo_bielec_integral_vv_exchange_from_ao, (mo_tot_num_align,mo_tot_num) ] &BEGIN_PROVIDER [ double precision, mo_bielec_integral_vv_anti_from_ao, (mo_tot_num_align,mo_tot_num) ] implicit none - long_range = .false. - touch long_range BEGIN_DOC ! mo_bielec_integral_vv_from_ao(i,j) = J_ij ! mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij diff --git a/plugins/Integrals_erf/mo_bi_integrals_erf.irp.f b/plugins/Integrals_erf/mo_bi_integrals_erf.irp.f index c7193819..ecb55757 100644 --- a/plugins/Integrals_erf/mo_bi_integrals_erf.irp.f +++ b/plugins/Integrals_erf/mo_bi_integrals_erf.irp.f @@ -30,14 +30,14 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_erf_in_map ] END_DOC mo_bielec_integrals_erf_in_map = .True. -! if (read_mo_integrals) then -! print*,'Reading the MO integrals' -! call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map) -! print*, 'MO integrals provided' -! return -! else - PROVIDE ao_bielec_integrals_in_map -! endif + if (read_mo_integrals_erf) then + print*,'Reading the MO integrals_erf' + call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map) + print*, 'MO integrals_erf provided' + return + else + PROVIDE ao_bielec_integrals_erf_in_map + endif !if(no_vvvv_integrals)then ! integer :: i,j,k,l @@ -117,13 +117,13 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_erf_in_map ] ! endif ! !else - call add_integrals_to_map(full_ijkl_bitmask_4) - !endif - !if (write_mo_integrals) then - ! call ezfio_set_work_empty(.False.) - ! call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map) - ! call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read") + call add_integrals_erf_to_map(full_ijkl_bitmask_4) !endif + if (write_mo_integrals_erf) then + call ezfio_set_work_empty(.False.) + call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map) + call ezfio_set_integrals_erf_disk_access_mo_integrals_erf("Read") + endif END_PROVIDER @@ -160,7 +160,7 @@ subroutine add_integrals_erf_to_map(mask_ijkl) integer :: i2,i3,i4 double precision,parameter :: thr_coef = 1.d-10 - PROVIDE ao_bielec_integrals_in_map mo_coef + PROVIDE ao_bielec_integrals_erf_in_map mo_coef !Get list of MOs for i,j,k and l !------------------------------- diff --git a/plugins/Integrals_erf/providers_ao_erf.irp.f b/plugins/Integrals_erf/providers_ao_erf.irp.f index cff3e49c..1507d1be 100644 --- a/plugins/Integrals_erf/providers_ao_erf.irp.f +++ b/plugins/Integrals_erf/providers_ao_erf.irp.f @@ -25,22 +25,22 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_erf_in_map ] integral = ao_bielec_integral_erf(1,1,1,1) real :: map_mb -! PROVIDE read_ao_integrals disk_access_ao_integrals -! if (read_ao_integrals) then -! print*,'Reading the AO integrals' -! call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) -! print*, 'AO integrals provided' -! ao_bielec_integrals_in_map = .True. -! return -! endif + PROVIDE read_ao_integrals_erf disk_access_ao_integrals_erf + if (read_ao_integrals_erf) then + print*,'Reading the AO integrals_erf' + call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map) + print*, 'AO integrals_erf provided' + ao_bielec_integrals_erf_in_map = .True. + return + endif - print*, 'Providing the AO integrals' + print*, 'Providing the AO integrals_erf' call wall_time(wall_0) call wall_time(wall_1) call cpu_time(cpu_1) integer(ZMQ_PTR) :: zmq_to_qp_run_socket - call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals') + call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals_erf') character(len=:), allocatable :: task allocate(character(len=ao_num*12) :: task) @@ -63,7 +63,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_erf_in_map ] endif !$OMP END PARALLEL - call end_parallel_job(zmq_to_qp_run_socket, 'ao_integrals') + call end_parallel_job(zmq_to_qp_run_socket, 'ao_integrals_erf') print*, 'Sorting the map' @@ -81,11 +81,11 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_erf_in_map ] ao_bielec_integrals_erf_in_map = .True. -! if (write_ao_integrals) then -! call ezfio_set_work_empty(.False.) -! call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_erf_map) -! call ezfio_set_integrals_bielec_disk_access_ao_integrals("Read") -! endif + if (write_ao_integrals_erf) then + call ezfio_set_work_empty(.False.) + call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map) + call ezfio_set_integrals_erf_disk_access_ao_integrals_erf("Read") + endif END_PROVIDER diff --git a/plugins/Integrals_erf/providers_ao_standard.irp.f b/plugins/Integrals_erf/providers_ao_standard.irp.f index c0b043da..973c0e58 100644 --- a/plugins/Integrals_erf/providers_ao_standard.irp.f +++ b/plugins/Integrals_erf/providers_ao_standard.irp.f @@ -84,7 +84,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ] if (write_ao_integrals) then call ezfio_set_work_empty(.False.) call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) - call ezfio_set_integrals_bielec_disk_access_ao_integrals("Read") + call ezfio_set_integrals_erf_disk_access_ao_integrals("Read") endif END_PROVIDER diff --git a/plugins/Integrals_erf/read_write.irp.f b/plugins/Integrals_erf/read_write.irp.f index 5b2b7f3e..e9fc0f91 100644 --- a/plugins/Integrals_erf/read_write.irp.f +++ b/plugins/Integrals_erf/read_write.irp.f @@ -45,3 +45,51 @@ implicit none endif END_PROVIDER + +BEGIN_PROVIDER [ logical, read_ao_integrals_erf ] +&BEGIN_PROVIDER [ logical, read_mo_integrals_erf ] +&BEGIN_PROVIDER [ logical, write_ao_integrals_erf ] +&BEGIN_PROVIDER [ logical, write_mo_integrals_erf ] + + BEGIN_DOC +! One level of abstraction for disk_access_ao_integrals_erf and disk_access_mo_integrals_erf + END_DOC +implicit none + + if (disk_access_ao_integrals_erf.EQ.'Read') then + read_ao_integrals_erf = .True. + write_ao_integrals_erf = .False. + + else if (disk_access_ao_integrals_erf.EQ.'Write') then + read_ao_integrals_erf = .False. + write_ao_integrals_erf = .True. + + else if (disk_access_ao_integrals_erf.EQ.'None') then + read_ao_integrals_erf = .False. + write_ao_integrals_erf = .False. + + else + print *, 'bielec_integrals_erf/disk_access_ao_integrals_erf has a wrong type' + stop 1 + + endif + + if (disk_access_mo_integrals_erf.EQ.'Read') then + read_mo_integrals_erf = .True. + write_mo_integrals_erf = .False. + + else if (disk_access_mo_integrals_erf.EQ.'Write') then + read_mo_integrals_erf = .False. + write_mo_integrals_erf = .True. + + else if (disk_access_mo_integrals_erf.EQ.'None') then + read_mo_integrals_erf = .False. + write_mo_integrals_erf = .False. + + else + print *, 'bielec_integrals_erf/disk_access_mo_integrals_erf has a wrong type' + stop 1 + + endif + +END_PROVIDER diff --git a/src/Determinants/EZFIO.cfg b/src/Determinants/EZFIO.cfg index a68a61a5..a9ecd806 100644 --- a/src/Determinants/EZFIO.cfg +++ b/src/Determinants/EZFIO.cfg @@ -119,3 +119,9 @@ doc: Maximum number of determinants for which the full H matrix is stored. Be ca interface: ezfio,provider,ocaml default: 90000 +[density_matrix_mo_disk] +type: double precision +doc: coefficient of the ith ao on the jth mo +interface: ezfio +size: (mo_basis.mo_tot_num,mo_basis.mo_tot_num) + diff --git a/src/Determinants/density_matrix.irp.f b/src/Determinants/density_matrix.irp.f index 7274760e..541cfcb4 100644 --- a/src/Determinants/density_matrix.irp.f +++ b/src/Determinants/density_matrix.irp.f @@ -15,6 +15,21 @@ enddo END_PROVIDER + +subroutine save_density_matrix_mo + implicit none + double precision, allocatable :: dm(:,:) + allocate(dm(mo_tot_num,mo_tot_num)) + integer :: i,j + do i = 1, mo_tot_num + do j = 1, mo_tot_num + dm(i,j) = one_body_dm_mo_alpha_average(i,j) + enddo + enddo + call ezfio_set_determinants_density_matrix_mo_disk(dm) + +end + BEGIN_PROVIDER [ double precision, one_body_dm_mo_spin_index, (mo_tot_num_align,mo_tot_num,N_states,2) ] implicit none integer :: i,j,ispin,istate diff --git a/src/Integrals_Bielec/EZFIO.cfg b/src/Integrals_Bielec/EZFIO.cfg index db965d69..0576b811 100644 --- a/src/Integrals_Bielec/EZFIO.cfg +++ b/src/Integrals_Bielec/EZFIO.cfg @@ -52,18 +52,3 @@ interface: ezfio,provider,ocaml default: 1.e-15 ezfio_name: threshold_mo -[mu_erf] -type: double precision -doc: cutting of the interaction in the range separated model -interface: ezfio,provider,ocaml -default: 0.5 -ezfio_name: mu_erf - - -[long_range] -type: logical -doc: if true, compute all the integrals using the long range interaction -interface: ezfio,provider,ocaml -default: False -ezfio_name: long_range - diff --git a/src/Integrals_Bielec/ao_bi_integrals.irp.f b/src/Integrals_Bielec/ao_bi_integrals.irp.f index 54719612..196bfce4 100644 --- a/src/Integrals_Bielec/ao_bi_integrals.irp.f +++ b/src/Integrals_Bielec/ao_bi_integrals.irp.f @@ -158,7 +158,7 @@ double precision function ao_bielec_integral_schwartz_accel(i,j,k,l) q_inv = 1.d0/qq schwartz_kl(s,r) = general_primitive_integral(dim1, & Q_new,Q_center,fact_q,qq,q_inv,iorder_q, & - Q_new,Q_center,fact_q,qq,q_inv,iorder_q) & + Q_new,Q_center,fact_q,qq,q_inv,iorder_q) & * coef2 schwartz_kl(0,r) = max(schwartz_kl(0,r),schwartz_kl(s,r)) enddo @@ -471,15 +471,9 @@ double precision function general_primitive_integral(dim, & ! Gaussian Product ! ---------------- - double precision :: p_plus_q - if(long_range)then - p_plus_q = (p+q) * ((p*q)/(p+q) + mu_erf*mu_erf)/(mu_erf*mu_erf) - else - p_plus_q = (p+q) - endif - pq = p_inv*0.5d0*q_inv - pq_inv = 0.5d0/p_plus_q + pq = p_inv*0.5d0*q_inv + pq_inv = 0.5d0/(p+q) p10_1 = q*pq ! 1/(2p) p01_1 = p*pq ! 1/(2q) pq_inv_2 = pq_inv+pq_inv @@ -554,7 +548,7 @@ double precision function general_primitive_integral(dim, & return endif - rho = p*q *pq_inv_2 ! le rho qui va bien + rho = p*q *pq_inv_2 dist = (P_center(1) - Q_center(1))*(P_center(1) - Q_center(1)) + & (P_center(2) - Q_center(2))*(P_center(2) - Q_center(2)) + & (P_center(3) - Q_center(3))*(P_center(3) - Q_center(3)) @@ -580,8 +574,7 @@ double precision function general_primitive_integral(dim, & double precision :: rint_sum accu = accu + rint_sum(n_pt_out,const,d1) - ! change p+q in dsqrt - general_primitive_integral = fact_p * fact_q * accu *pi_5_2*p_inv*q_inv/dsqrt(p_plus_q) + general_primitive_integral = fact_p * fact_q * accu *pi_5_2*p_inv*q_inv/dsqrt(p+q) end @@ -627,16 +620,10 @@ double precision function ERI(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y, ASSERT (gama >= 0.d0) p = alpha + beta q = delta + gama - double precision :: p_plus_q - if(long_range)then - p_plus_q = (p+q) * ((p*q)/(p+q) + mu_erf*mu_erf)/(mu_erf*mu_erf) - else - p_plus_q = (p+q) - endif ASSERT (p+q >= 0.d0) n_pt = ishft( nx+ny+nz,1 ) - coeff = pi_5_2 / (p * q * dsqrt(p_plus_q)) + coeff = pi_5_2 / (p * q * dsqrt(p+q)) if (n_pt == 0) then ERI = coeff return @@ -663,21 +650,15 @@ subroutine integrale_new(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q integer :: i, n_iter, n_pt, j double precision :: I_f, pq_inv, p10_1, p10_2, p01_1, p01_2,rho,pq_inv_2 integer :: ix,iy,iz, jx,jy,jz, sx,sy,sz - double precision :: p_plus_q j = ishft(n_pt,-1) ASSERT (n_pt > 1) - if(long_range)then - p_plus_q = (p+q) * ((p*q)/(p+q) + mu_erf*mu_erf)/(mu_erf*mu_erf) - else - p_plus_q = (p+q) - endif - pq_inv = 0.5d0/(p_plus_q) + pq_inv = 0.5d0/(p+q) pq_inv_2 = pq_inv + pq_inv p10_1 = 0.5d0/p p01_1 = 0.5d0/q - p10_2 = 0.5d0 * q /(p * p_plus_q) - p01_2 = 0.5d0 * p /(q * p_plus_q) + p10_2 = 0.5d0 * q /(p * q + p * p) + p01_2 = 0.5d0 * p /(q * q + q * p) double precision :: B00(n_pt_max_integrals) double precision :: B10(n_pt_max_integrals), B01(n_pt_max_integrals) double precision :: t1(n_pt_max_integrals), t2(n_pt_max_integrals) diff --git a/src/Integrals_Monoelec/mo_mono_ints.irp.f b/src/Integrals_Monoelec/mo_mono_ints.irp.f index 50ab7ffa..20aae1fd 100644 --- a/src/Integrals_Monoelec/mo_mono_ints.irp.f +++ b/src/Integrals_Monoelec/mo_mono_ints.irp.f @@ -6,10 +6,23 @@ BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_to ! sum of the kinetic and nuclear electronic potential END_DOC print*,'Providing the mono electronic integrals' - do j = 1, mo_tot_num - do i = 1, mo_tot_num - mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + & - mo_kinetic_integral(i,j) + mo_pseudo_integral(i,j) - enddo - enddo + if (read_mo_one_integrals) then + call read_one_e_integrals('mo_one_integral', mo_mono_elec_integral, & + size(mo_mono_elec_integral,1), size(mo_mono_elec_integral,2)) + print *, 'MO N-e integrals read from disk' + else + do j = 1, mo_tot_num + do i = 1, mo_tot_num + mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + & + mo_kinetic_integral(i,j) + mo_pseudo_integral(i,j) + enddo + enddo + endif + +! if (write_mo_one_integrals) then +! call write_one_e_integrals('mo_one_integral', mo_mono_elec_integral, & +! size(mo_mono_elec_integral,1), size(mo_mono_elec_integral,2)) +! print *, 'MO N-e integrals written to disk' +! endif + END_PROVIDER From 3e12b2f359e7f56e1acf42fca6c63a203d66d4da Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Mon, 17 Apr 2017 12:41:00 +0200 Subject: [PATCH 60/64] Handling of two different mo and ao integrals map --- plugins/DFT_Utils/grid_density.irp.f | 3 +- plugins/Integrals_erf/EZFIO.cfg | 42 - plugins/Integrals_erf/NEEDED_CHILDREN_MODULES | 2 +- plugins/Integrals_erf/ao_bi_integrals.irp.f | 1121 ------------- .../Integrals_erf/ao_bi_integrals_erf.irp.f | 2 +- .../ao_bielec_integrals_in_map_slave.irp.f | 225 --- plugins/Integrals_erf/gauss_legendre.irp.f | 66 - plugins/Integrals_erf/integrals_3_index.irp.f | 22 - .../Integrals_erf/integrals_3_index_erf.irp.f | 22 + plugins/Integrals_erf/map_integrals.irp.f | 717 --------- ...ng_range.irp.f => map_integrals_erf.irp.f} | 8 +- plugins/Integrals_erf/mo_bi_integrals.irp.f | 1396 ----------------- .../Integrals_erf/mo_bi_integrals_erf.irp.f | 4 +- .../Integrals_erf/providers_ao_standard.irp.f | 116 -- ...{qp_ao_ints.irp.f => qp_ao_erf_ints.irp.f} | 10 +- plugins/Integrals_erf/read_write.irp.f | 48 - .../test_bitmasks_integrals.irp.f | 33 - .../NEEDED_CHILDREN_MODULES | 1 + plugins/Integrals_restart_DFT/README.rst | 12 + .../short_range_coulomb.irp.f | 79 + .../write_integrals_restart_dft.irp.f | 18 + .../Slater_rules_DFT/NEEDED_CHILDREN_MODULES | 1 + plugins/Slater_rules_DFT/README.rst | 12 + .../Slater_rules_DFT.main.irp.f | 38 + plugins/Slater_rules_DFT/energy.irp.f | 7 + .../Slater_rules_DFT/slater_rules_erf.irp.f | 445 ++++++ src/Integrals_Monoelec/EZFIO.cfg | 8 + src/Integrals_Monoelec/mo_mono_ints.irp.f | 5 +- src/Integrals_Monoelec/read_write.irp.f | 9 +- 29 files changed, 668 insertions(+), 3804 deletions(-) delete mode 100644 plugins/Integrals_erf/ao_bi_integrals.irp.f delete mode 100644 plugins/Integrals_erf/ao_bielec_integrals_in_map_slave.irp.f delete mode 100644 plugins/Integrals_erf/gauss_legendre.irp.f delete mode 100644 plugins/Integrals_erf/integrals_3_index.irp.f create mode 100644 plugins/Integrals_erf/integrals_3_index_erf.irp.f delete mode 100644 plugins/Integrals_erf/map_integrals.irp.f rename plugins/Integrals_erf/{map_integrals_long_range.irp.f => map_integrals_erf.irp.f} (98%) delete mode 100644 plugins/Integrals_erf/mo_bi_integrals.irp.f delete mode 100644 plugins/Integrals_erf/providers_ao_standard.irp.f rename plugins/Integrals_erf/{qp_ao_ints.irp.f => qp_ao_erf_ints.irp.f} (65%) delete mode 100644 plugins/Integrals_erf/test_bitmasks_integrals.irp.f create mode 100644 plugins/Integrals_restart_DFT/NEEDED_CHILDREN_MODULES create mode 100644 plugins/Integrals_restart_DFT/README.rst create mode 100644 plugins/Integrals_restart_DFT/short_range_coulomb.irp.f create mode 100644 plugins/Integrals_restart_DFT/write_integrals_restart_dft.irp.f create mode 100644 plugins/Slater_rules_DFT/NEEDED_CHILDREN_MODULES create mode 100644 plugins/Slater_rules_DFT/README.rst create mode 100644 plugins/Slater_rules_DFT/Slater_rules_DFT.main.irp.f create mode 100644 plugins/Slater_rules_DFT/energy.irp.f create mode 100644 plugins/Slater_rules_DFT/slater_rules_erf.irp.f diff --git a/plugins/DFT_Utils/grid_density.irp.f b/plugins/DFT_Utils/grid_density.irp.f index ad5e0d51..7c9d2c05 100644 --- a/plugins/DFT_Utils/grid_density.irp.f +++ b/plugins/DFT_Utils/grid_density.irp.f @@ -5,7 +5,7 @@ BEGIN_PROVIDER [integer, n_points_radial_grid] implicit none - n_points_radial_grid = 10000 + n_points_radial_grid = 100 END_PROVIDER @@ -188,6 +188,7 @@ END_PROVIDER call give_all_mos_at_r(r,mos_array) do m = 1, mo_tot_num do i = 1, mo_tot_num + if(dabs(one_body_dm_mo_alpha(i,m,i_state)).lt.1.d-10)cycle contrib = mos_array(i) * mos_array(m) one_body_dm_mo_alpha_at_grid_points(l,k,j,i_state) += one_body_dm_mo_alpha(i,m,i_state) * contrib one_body_dm_mo_beta_at_grid_points(l,k,j,i_state) += one_body_dm_mo_beta(i,m,i_state) * contrib diff --git a/plugins/Integrals_erf/EZFIO.cfg b/plugins/Integrals_erf/EZFIO.cfg index ca798f68..916bcd34 100644 --- a/plugins/Integrals_erf/EZFIO.cfg +++ b/plugins/Integrals_erf/EZFIO.cfg @@ -1,37 +1,3 @@ -[do_direct_integrals] -type: logical -doc: Compute integrals on the fly -interface: ezfio,provider,ocaml -default: False -ezfio_name: direct - -[no_vvvv_integrals] -type: logical -doc: If True, computes all integrals except for the integrals having 4 virtual index -interface: ezfio,provider,ocaml -default: False -ezfio_name: no_vvvv_integrals - -[no_ivvv_integrals] -type: logical -doc: Can be switched on only if no_vvvv_integrals is True, then do not computes the integrals having 3 virtual index and 1 belonging to the core inactive active orbitals -interface: ezfio,provider,ocaml -default: False -ezfio_name: no_ivvv_integrals - -[no_vvv_integrals] -type: logical -doc: Can be switched on only if no_vvvv_integrals is True, then do not computes the integrals having 3 virtual orbitals -interface: ezfio,provider,ocaml -default: False -ezfio_name: no_vvv_integrals - -[disk_access_mo_integrals] -type: Disk_access -doc: Read/Write MO integrals from/to disk [ Write | Read | None ] -interface: ezfio,provider,ocaml -default: None - [disk_access_ao_integrals_erf] type: Disk_access doc: Read/Write AO integrals with the long range interaction from/to disk [ Write | Read | None ] @@ -45,14 +11,6 @@ doc: Read/Write MO integrals with the long range interaction from/to disk [ Writ interface: ezfio,provider,ocaml default: None -[disk_access_ao_integrals] -type: Disk_access -doc: Read/Write AO integrals from/to disk [ Write | Read | None ] -interface: ezfio,provider,ocaml -default: None - - - [ao_integrals_threshold] type: Threshold doc: If || < ao_integrals_threshold then is zero diff --git a/plugins/Integrals_erf/NEEDED_CHILDREN_MODULES b/plugins/Integrals_erf/NEEDED_CHILDREN_MODULES index 152711f3..8361b2eb 100644 --- a/plugins/Integrals_erf/NEEDED_CHILDREN_MODULES +++ b/plugins/Integrals_erf/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Pseudo Bitmask ZMQ +Pseudo Bitmask ZMQ Integrals_Bielec diff --git a/plugins/Integrals_erf/ao_bi_integrals.irp.f b/plugins/Integrals_erf/ao_bi_integrals.irp.f deleted file mode 100644 index b4c9adb5..00000000 --- a/plugins/Integrals_erf/ao_bi_integrals.irp.f +++ /dev/null @@ -1,1121 +0,0 @@ -double precision function ao_bielec_integral(i,j,k,l) - implicit none - BEGIN_DOC - ! integral of the AO basis or (ij|kl) - ! i(r1) j(r1) 1/r12 k(r2) l(r2) - END_DOC - - integer,intent(in) :: i,j,k,l - integer :: p,q,r,s - double precision :: I_center(3),J_center(3),K_center(3),L_center(3) - integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3) - double precision :: integral - include 'Utils/constants.include.F' - double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp - double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq - integer :: iorder_p(3), iorder_q(3) - double precision :: ao_bielec_integral_schwartz_accel - - if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then - ao_bielec_integral = ao_bielec_integral_schwartz_accel(i,j,k,l) - return - endif - - dim1 = n_pt_max_integrals - - num_i = ao_nucl(i) - num_j = ao_nucl(j) - num_k = ao_nucl(k) - num_l = ao_nucl(l) - ao_bielec_integral = 0.d0 - - if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then - do p = 1, 3 - I_power(p) = ao_power(i,p) - J_power(p) = ao_power(j,p) - K_power(p) = ao_power(k,p) - L_power(p) = ao_power(l,p) - I_center(p) = nucl_coord(num_i,p) - J_center(p) = nucl_coord(num_j,p) - K_center(p) = nucl_coord(num_k,p) - L_center(p) = nucl_coord(num_l,p) - enddo - - double precision :: coef1, coef2, coef3, coef4 - double precision :: p_inv,q_inv - double precision :: general_primitive_integral - - do p = 1, ao_prim_num(i) - coef1 = ao_coef_normalized_ordered_transp(p,i) - do q = 1, ao_prim_num(j) - coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) - call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,& - ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), & - I_power,J_power,I_center,J_center,dim1) - p_inv = 1.d0/pp - do r = 1, ao_prim_num(k) - coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) - do s = 1, ao_prim_num(l) - coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) - call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& - ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & - K_power,L_power,K_center,L_center,dim1) - q_inv = 1.d0/qq - integral = general_primitive_integral(dim1, & - P_new,P_center,fact_p,pp,p_inv,iorder_p, & - Q_new,Q_center,fact_q,qq,q_inv,iorder_q) - ao_bielec_integral = ao_bielec_integral + coef4 * integral - enddo ! s - enddo ! r - enddo ! q - enddo ! p - - else - - do p = 1, 3 - I_power(p) = ao_power(i,p) - J_power(p) = ao_power(j,p) - K_power(p) = ao_power(k,p) - L_power(p) = ao_power(l,p) - enddo - double precision :: ERI - - do p = 1, ao_prim_num(i) - coef1 = ao_coef_normalized_ordered_transp(p,i) - do q = 1, ao_prim_num(j) - coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) - do r = 1, ao_prim_num(k) - coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) - do s = 1, ao_prim_num(l) - coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) - integral = ERI( & - ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& - I_power(1),J_power(1),K_power(1),L_power(1), & - I_power(2),J_power(2),K_power(2),L_power(2), & - I_power(3),J_power(3),K_power(3),L_power(3)) - ao_bielec_integral = ao_bielec_integral + coef4 * integral - enddo ! s - enddo ! r - enddo ! q - enddo ! p - - endif - -end - -double precision function ao_bielec_integral_schwartz_accel(i,j,k,l) - implicit none - BEGIN_DOC - ! integral of the AO basis or (ij|kl) - ! i(r1) j(r1) 1/r12 k(r2) l(r2) - END_DOC - integer,intent(in) :: i,j,k,l - integer :: p,q,r,s - double precision :: I_center(3),J_center(3),K_center(3),L_center(3) - integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3) - double precision :: integral - include 'Utils/constants.include.F' - double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp - double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq - integer :: iorder_p(3), iorder_q(3) - double precision, allocatable :: schwartz_kl(:,:) - double precision :: schwartz_ij - - dim1 = n_pt_max_integrals - - num_i = ao_nucl(i) - num_j = ao_nucl(j) - num_k = ao_nucl(k) - num_l = ao_nucl(l) - ao_bielec_integral_schwartz_accel = 0.d0 - double precision :: thr - thr = ao_integrals_threshold*ao_integrals_threshold - - allocate(schwartz_kl(0:ao_prim_num(l),0:ao_prim_num(k))) - - - if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then - do p = 1, 3 - I_power(p) = ao_power(i,p) - J_power(p) = ao_power(j,p) - K_power(p) = ao_power(k,p) - L_power(p) = ao_power(l,p) - I_center(p) = nucl_coord(num_i,p) - J_center(p) = nucl_coord(num_j,p) - K_center(p) = nucl_coord(num_k,p) - L_center(p) = nucl_coord(num_l,p) - enddo - - schwartz_kl(0,0) = 0.d0 - do r = 1, ao_prim_num(k) - coef1 = ao_coef_normalized_ordered_transp(r,k)*ao_coef_normalized_ordered_transp(r,k) - schwartz_kl(0,r) = 0.d0 - do s = 1, ao_prim_num(l) - coef2 = coef1 * ao_coef_normalized_ordered_transp(s,l) * ao_coef_normalized_ordered_transp(s,l) - call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& - ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & - K_power,L_power,K_center,L_center,dim1) - q_inv = 1.d0/qq - schwartz_kl(s,r) = general_primitive_integral(dim1, & - Q_new,Q_center,fact_q,qq,q_inv,iorder_q, & - Q_new,Q_center,fact_q,qq,q_inv,iorder_q) & - * coef2 - schwartz_kl(0,r) = max(schwartz_kl(0,r),schwartz_kl(s,r)) - enddo - schwartz_kl(0,0) = max(schwartz_kl(0,r),schwartz_kl(0,0)) - enddo - - do p = 1, ao_prim_num(i) - double precision :: coef1 - coef1 = ao_coef_normalized_ordered_transp(p,i) - do q = 1, ao_prim_num(j) - double precision :: coef2 - coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) - double precision :: p_inv,q_inv - call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,& - ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), & - I_power,J_power,I_center,J_center,dim1) - p_inv = 1.d0/pp - schwartz_ij = general_primitive_integral(dim1, & - P_new,P_center,fact_p,pp,p_inv,iorder_p, & - P_new,P_center,fact_p,pp,p_inv,iorder_p) * & - coef2*coef2 - if (schwartz_kl(0,0)*schwartz_ij < thr) then - cycle - endif - do r = 1, ao_prim_num(k) - if (schwartz_kl(0,r)*schwartz_ij < thr) then - cycle - endif - double precision :: coef3 - coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) - do s = 1, ao_prim_num(l) - double precision :: coef4 - if (schwartz_kl(s,r)*schwartz_ij < thr) then - cycle - endif - coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) - double precision :: general_primitive_integral - call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& - ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & - K_power,L_power,K_center,L_center,dim1) - q_inv = 1.d0/qq - integral = general_primitive_integral(dim1, & - P_new,P_center,fact_p,pp,p_inv,iorder_p, & - Q_new,Q_center,fact_q,qq,q_inv,iorder_q) - ao_bielec_integral_schwartz_accel = ao_bielec_integral_schwartz_accel + coef4 * integral - enddo ! s - enddo ! r - enddo ! q - enddo ! p - - else - - do p = 1, 3 - I_power(p) = ao_power(i,p) - J_power(p) = ao_power(j,p) - K_power(p) = ao_power(k,p) - L_power(p) = ao_power(l,p) - enddo - double precision :: ERI - - schwartz_kl(0,0) = 0.d0 - do r = 1, ao_prim_num(k) - coef1 = ao_coef_normalized_ordered_transp(r,k)*ao_coef_normalized_ordered_transp(r,k) - schwartz_kl(0,r) = 0.d0 - do s = 1, ao_prim_num(l) - coef2 = coef1*ao_coef_normalized_ordered_transp(s,l)*ao_coef_normalized_ordered_transp(s,l) - schwartz_kl(s,r) = ERI( & - ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& - K_power(1),L_power(1),K_power(1),L_power(1), & - K_power(2),L_power(2),K_power(2),L_power(2), & - K_power(3),L_power(3),K_power(3),L_power(3)) * & - coef2 - schwartz_kl(0,r) = max(schwartz_kl(0,r),schwartz_kl(s,r)) - enddo - schwartz_kl(0,0) = max(schwartz_kl(0,r),schwartz_kl(0,0)) - enddo - - do p = 1, ao_prim_num(i) - coef1 = ao_coef_normalized_ordered_transp(p,i) - do q = 1, ao_prim_num(j) - coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) - schwartz_ij = ERI( & - ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),& - I_power(1),J_power(1),I_power(1),J_power(1), & - I_power(2),J_power(2),I_power(2),J_power(2), & - I_power(3),J_power(3),I_power(3),J_power(3))*coef2*coef2 - if (schwartz_kl(0,0)*schwartz_ij < thr) then - cycle - endif - do r = 1, ao_prim_num(k) - if (schwartz_kl(0,r)*schwartz_ij < thr) then - cycle - endif - coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) - do s = 1, ao_prim_num(l) - if (schwartz_kl(s,r)*schwartz_ij < thr) then - cycle - endif - coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) - integral = ERI( & - ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& - I_power(1),J_power(1),K_power(1),L_power(1), & - I_power(2),J_power(2),K_power(2),L_power(2), & - I_power(3),J_power(3),K_power(3),L_power(3)) - ao_bielec_integral_schwartz_accel = ao_bielec_integral_schwartz_accel + coef4 * integral - enddo ! s - enddo ! r - enddo ! q - enddo ! p - - endif - deallocate (schwartz_kl) - -end - - -integer function ao_l4(i,j,k,l) - implicit none - BEGIN_DOC -! Computes the product of l values of i,j,k,and l - END_DOC - integer, intent(in) :: i,j,k,l - ao_l4 = ao_l(i)*ao_l(j)*ao_l(k)*ao_l(l) -end - - - -subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value) - implicit none - use map_module - - BEGIN_DOC - ! Compute AO 1/r12 integrals for all i and fixed j,k,l - END_DOC - - include 'Utils/constants.include.F' - integer, intent(in) :: j,k,l,sze - real(integral_kind), intent(out) :: buffer_value(sze) - double precision :: ao_bielec_integral - - integer :: i - - if (ao_overlap_abs(j,l) < thresh) then - buffer_value = 0._integral_kind - return - endif - if (ao_bielec_integral_schwartz(j,l) < thresh ) then - buffer_value = 0._integral_kind - return - endif - - do i = 1, ao_num - if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then - buffer_value(i) = 0._integral_kind - cycle - endif - if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh ) then - buffer_value(i) = 0._integral_kind - cycle - endif - !DIR$ FORCEINLINE - buffer_value(i) = ao_bielec_integral(i,k,j,l) - enddo - -end - -double precision function general_primitive_integral(dim, & - P_new,P_center,fact_p,p,p_inv,iorder_p, & - Q_new,Q_center,fact_q,q,q_inv,iorder_q) - implicit none - BEGIN_DOC - ! Computes the integral where p,q,r,s are Gaussian primitives - END_DOC - integer,intent(in) :: dim - include 'Utils/constants.include.F' - double precision, intent(in) :: P_new(0:max_dim,3),P_center(3),fact_p,p,p_inv - double precision, intent(in) :: Q_new(0:max_dim,3),Q_center(3),fact_q,q,q_inv - integer, intent(in) :: iorder_p(3) - integer, intent(in) :: iorder_q(3) - - double precision :: r_cut,gama_r_cut,rho,dist - double precision :: dx(0:max_dim),Ix_pol(0:max_dim),dy(0:max_dim),Iy_pol(0:max_dim),dz(0:max_dim),Iz_pol(0:max_dim) - integer :: n_Ix,n_Iy,n_Iz,nx,ny,nz - double precision :: bla - integer :: ix,iy,iz,jx,jy,jz,i - double precision :: a,b,c,d,e,f,accu,pq,const - double precision :: pq_inv, p10_1, p10_2, p01_1, p01_2,pq_inv_2 - integer :: n_pt_tmp,n_pt_out, iorder - double precision :: d1(0:max_dim),d_poly(0:max_dim),rint,d1_screened(0:max_dim) - - general_primitive_integral = 0.d0 - - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: dx,Ix_pol,dy,Iy_pol,dz,Iz_pol - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: d1, d_poly - - ! Gaussian Product - ! ---------------- - double precision :: p_plus_q - p_plus_q = (p+q) - pq = p_inv*0.5d0*q_inv - - pq_inv = 0.5d0/p_plus_q - p10_1 = q*pq ! 1/(2p) - p01_1 = p*pq ! 1/(2q) - pq_inv_2 = pq_inv+pq_inv - p10_2 = pq_inv_2 * p10_1*q !0.5d0*q/(pq + p*p) - p01_2 = pq_inv_2 * p01_1*p !0.5d0*p/(q*q + pq) - - - accu = 0.d0 - iorder = iorder_p(1)+iorder_q(1)+iorder_p(1)+iorder_q(1) - !DIR$ VECTOR ALIGNED - do ix=0,iorder - Ix_pol(ix) = 0.d0 - enddo - n_Ix = 0 - do ix = 0, iorder_p(1) - if (abs(P_new(ix,1)) < thresh) cycle - a = P_new(ix,1) - do jx = 0, iorder_q(1) - d = a*Q_new(jx,1) - if (abs(d) < thresh) cycle - !DEC$ FORCEINLINE - call give_polynom_mult_center_x(P_center(1),Q_center(1),ix,jx,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dx,nx) - !DEC$ FORCEINLINE - call add_poly_multiply(dx,nx,d,Ix_pol,n_Ix) - enddo - enddo - if (n_Ix == -1) then - return - endif - iorder = iorder_p(2)+iorder_q(2)+iorder_p(2)+iorder_q(2) - !DIR$ VECTOR ALIGNED - do ix=0, iorder - Iy_pol(ix) = 0.d0 - enddo - n_Iy = 0 - do iy = 0, iorder_p(2) - if (abs(P_new(iy,2)) > thresh) then - b = P_new(iy,2) - do jy = 0, iorder_q(2) - e = b*Q_new(jy,2) - if (abs(e) < thresh) cycle - !DEC$ FORCEINLINE - call give_polynom_mult_center_x(P_center(2),Q_center(2),iy,jy,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dy,ny) - !DEC$ FORCEINLINE - call add_poly_multiply(dy,ny,e,Iy_pol,n_Iy) - enddo - endif - enddo - if (n_Iy == -1) then - return - endif - - iorder = iorder_p(3)+iorder_q(3)+iorder_p(3)+iorder_q(3) - do ix=0,iorder - Iz_pol(ix) = 0.d0 - enddo - n_Iz = 0 - do iz = 0, iorder_p(3) - if (abs(P_new(iz,3)) > thresh) then - c = P_new(iz,3) - do jz = 0, iorder_q(3) - f = c*Q_new(jz,3) - if (abs(f) < thresh) cycle - !DEC$ FORCEINLINE - call give_polynom_mult_center_x(P_center(3),Q_center(3),iz,jz,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dz,nz) - !DEC$ FORCEINLINE - call add_poly_multiply(dz,nz,f,Iz_pol,n_Iz) - enddo - endif - enddo - if (n_Iz == -1) then - return - endif - - rho = p*q *pq_inv_2 ! le rho qui va bien - dist = (P_center(1) - Q_center(1))*(P_center(1) - Q_center(1)) + & - (P_center(2) - Q_center(2))*(P_center(2) - Q_center(2)) + & - (P_center(3) - Q_center(3))*(P_center(3) - Q_center(3)) - const = dist*rho - - n_pt_tmp = n_Ix+n_Iy - do i=0,n_pt_tmp - d_poly(i)=0.d0 - enddo - - !DEC$ FORCEINLINE - call multiply_poly(Ix_pol,n_Ix,Iy_pol,n_Iy,d_poly,n_pt_tmp) - if (n_pt_tmp == -1) then - return - endif - n_pt_out = n_pt_tmp+n_Iz - do i=0,n_pt_out - d1(i)=0.d0 - enddo - - !DEC$ FORCEINLINE - call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out) - double precision :: rint_sum - accu = accu + rint_sum(n_pt_out,const,d1) - - ! change p+q in dsqrt - general_primitive_integral = fact_p * fact_q * accu *pi_5_2*p_inv*q_inv/dsqrt(p_plus_q) -end - - -double precision function ERI(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z) - implicit none - BEGIN_DOC - ! ATOMIC PRIMTIVE bielectronic integral between the 4 primitives :: - ! primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) - ! primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) - ! primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) - ! primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2) - END_DOC - double precision, intent(in) :: delta,gama,alpha,beta - integer, intent(in) :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z - integer :: a_x_2,b_x_2,c_x_2,d_x_2,a_y_2,b_y_2,c_y_2,d_y_2,a_z_2,b_z_2,c_z_2,d_z_2 - integer :: i,j,k,l,n_pt - integer :: n_pt_sup - double precision :: p,q,denom,coeff - double precision :: I_f - integer :: nx,ny,nz - include 'Utils/constants.include.F' - nx = a_x+b_x+c_x+d_x - if(iand(nx,1) == 1) then - ERI = 0.d0 - return - endif - - ny = a_y+b_y+c_y+d_y - if(iand(ny,1) == 1) then - ERI = 0.d0 - return - endif - - nz = a_z+b_z+c_z+d_z - if(iand(nz,1) == 1) then - ERI = 0.d0 - return - endif - - ASSERT (alpha >= 0.d0) - ASSERT (beta >= 0.d0) - ASSERT (delta >= 0.d0) - ASSERT (gama >= 0.d0) - p = alpha + beta - q = delta + gama - double precision :: p_plus_q - p_plus_q = (p+q) - ASSERT (p+q >= 0.d0) - n_pt = ishft( nx+ny+nz,1 ) - - coeff = pi_5_2 / (p * q * dsqrt(p_plus_q)) - if (n_pt == 0) then - ERI = coeff - return - endif - - call integrale_new(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt) - - ERI = I_f * coeff -end - - -subroutine integrale_new(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt) - BEGIN_DOC - ! calculate the integral of the polynom :: - ! I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q) - ! between ( 0 ; 1) - END_DOC - - - implicit none - include 'Utils/constants.include.F' - double precision :: p,q - integer :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z - integer :: i, n_iter, n_pt, j - double precision :: I_f, pq_inv, p10_1, p10_2, p01_1, p01_2,rho,pq_inv_2 - integer :: ix,iy,iz, jx,jy,jz, sx,sy,sz - double precision :: p_plus_q - - j = ishft(n_pt,-1) - ASSERT (n_pt > 1) - p_plus_q = (p+q) - pq_inv = 0.5d0/(p_plus_q) - pq_inv_2 = pq_inv + pq_inv - p10_1 = 0.5d0/p - p01_1 = 0.5d0/q - p10_2 = 0.5d0 * q /(p * p_plus_q) - p01_2 = 0.5d0 * p /(q * p_plus_q) - double precision :: B00(n_pt_max_integrals) - double precision :: B10(n_pt_max_integrals), B01(n_pt_max_integrals) - double precision :: t1(n_pt_max_integrals), t2(n_pt_max_integrals) - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: t1, t2, B10, B01, B00 - ix = a_x+b_x - jx = c_x+d_x - iy = a_y+b_y - jy = c_y+d_y - iz = a_z+b_z - jz = c_z+d_z - sx = ix+jx - sy = iy+jy - sz = iz+jz - - !DIR$ VECTOR ALIGNED - do i = 1,n_pt - B10(i) = p10_1 - gauleg_t2(i,j)* p10_2 - B01(i) = p01_1 - gauleg_t2(i,j)* p01_2 - B00(i) = gauleg_t2(i,j)*pq_inv - enddo - if (sx > 0) then - call I_x1_new(ix,jx,B10,B01,B00,t1,n_pt) - else - !DIR$ VECTOR ALIGNED - do i = 1,n_pt - t1(i) = 1.d0 - enddo - endif - if (sy > 0) then - call I_x1_new(iy,jy,B10,B01,B00,t2,n_pt) - !DIR$ VECTOR ALIGNED - do i = 1,n_pt - t1(i) = t1(i)*t2(i) - enddo - endif - if (sz > 0) then - call I_x1_new(iz,jz,B10,B01,B00,t2,n_pt) - !DIR$ VECTOR ALIGNED - do i = 1,n_pt - t1(i) = t1(i)*t2(i) - enddo - endif - I_f= 0.d0 - !DIR$ VECTOR ALIGNED - do i = 1,n_pt - I_f += gauleg_w(i,j)*t1(i) - enddo - - - -end - -recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt) - BEGIN_DOC - ! recursive function involved in the bielectronic integral - END_DOC - implicit none - include 'Utils/constants.include.F' - integer, intent(in) :: a,c,n_pt - double precision, intent(in) :: B_10(n_pt_max_integrals),B_01(n_pt_max_integrals),B_00(n_pt_max_integrals) - double precision, intent(out) :: res(n_pt_max_integrals) - double precision :: res2(n_pt_max_integrals) - integer :: i - - if(c<0)then - !DIR$ VECTOR ALIGNED - do i=1,n_pt - res(i) = 0.d0 - enddo - else if (a==0) then - call I_x2_new(c,B_10,B_01,B_00,res,n_pt) - else if (a==1) then - call I_x2_new(c-1,B_10,B_01,B_00,res,n_pt) - !DIR$ VECTOR ALIGNED - do i=1,n_pt - res(i) = c * B_00(i) * res(i) - enddo - else - call I_x1_new(a-2,c,B_10,B_01,B_00,res,n_pt) - call I_x1_new(a-1,c-1,B_10,B_01,B_00,res2,n_pt) - !DIR$ VECTOR ALIGNED - do i=1,n_pt - res(i) = (a-1) * B_10(i) * res(i) & - + c * B_00(i) * res2(i) - enddo - endif -end - -recursive subroutine I_x2_new(c,B_10,B_01,B_00,res,n_pt) - implicit none - BEGIN_DOC - ! recursive function involved in the bielectronic integral - END_DOC - include 'Utils/constants.include.F' - integer, intent(in) :: c, n_pt - double precision, intent(in) :: B_10(n_pt_max_integrals),B_01(n_pt_max_integrals),B_00(n_pt_max_integrals) - double precision, intent(out) :: res(n_pt_max_integrals) - integer :: i - - if(c==1)then - !DIR$ VECTOR ALIGNED - do i=1,n_pt - res(i) = 0.d0 - enddo - elseif(c==0) then - !DIR$ VECTOR ALIGNED - do i=1,n_pt - res(i) = 1.d0 - enddo - else - call I_x1_new(0,c-2,B_10,B_01,B_00,res,n_pt) - !DIR$ VECTOR ALIGNED - do i=1,n_pt - res(i) = (c-1) * B_01(i) * res(i) - enddo - endif -end - - -integer function n_pt_sup(a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z) - implicit none - BEGIN_DOC - ! Returns the upper boundary of the degree of the polynomial involved in the - ! bielctronic integral : - ! Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z) - END_DOC - integer :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z - n_pt_sup = ishft( a_x+b_x+c_x+d_x + a_y+b_y+c_y+d_y + a_z+b_z+c_z+d_z,1 ) -end - - - - -subroutine give_polynom_mult_center_x(P_center,Q_center,a_x,d_x,p,q,n_pt_in,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,d,n_pt_out) - implicit none - BEGIN_DOC - ! subroutine that returns the explicit polynom in term of the "t" - ! variable of the following polynomw : - ! I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q) - END_DOC - integer, intent(in) :: n_pt_in - integer,intent(out) :: n_pt_out - integer, intent(in) :: a_x,d_x - double precision, intent(in) :: P_center, Q_center - double precision, intent(in) :: p,q,pq_inv,p10_1,p01_1,p10_2,p01_2,pq_inv_2 - include 'Utils/constants.include.F' - double precision,intent(out) :: d(0:max_dim) - double precision :: accu - accu = 0.d0 - ASSERT (n_pt_in >= 0) - ! pq_inv = 0.5d0/(p+q) - ! pq_inv_2 = 1.d0/(p+q) - ! p10_1 = 0.5d0/p - ! p01_1 = 0.5d0/q - ! p10_2 = 0.5d0 * q /(p * q + p * p) - ! p01_2 = 0.5d0 * p /(q * q + q * p) - double precision :: B10(0:2), B01(0:2), B00(0:2),C00(0:2),D00(0:2) - B10(0) = p10_1 - B10(1) = 0.d0 - B10(2) = - p10_2 - ! B10 = p01_1 - t**2 * p10_2 - B01(0) = p01_1 - B01(1) = 0.d0 - B01(2) = - p01_2 - ! B01 = p01_1- t**2 * pq_inv - B00(0) = 0.d0 - B00(1) = 0.d0 - B00(2) = pq_inv - ! B00 = t**2 * pq_inv - do i = 0,n_pt_in - d(i) = 0.d0 - enddo - integer :: n_pt1,dim,i - n_pt1 = n_pt_in - ! C00 = -q/(p+q)*(Px-Qx) * t^2 - C00(0) = 0.d0 - C00(1) = 0.d0 - C00(2) = -q*(P_center-Q_center) * pq_inv_2 - ! D00 = -p/(p+q)*(Px-Qx) * t^2 - D00(0) = 0.d0 - D00(1) = 0.d0 - D00(2) = -p*(Q_center-P_center) * pq_inv_2 - !D00(2) = -p*(Q_center(1)-P_center(1)) /(p+q) - !DIR$ FORCEINLINE - call I_x1_pol_mult(a_x,d_x,B10,B01,B00,C00,D00,d,n_pt1,n_pt_in) - n_pt_out = n_pt1 - if(n_pt1<0)then - n_pt_out = -1 - do i = 0,n_pt_in - d(i) = 0.d0 - enddo - return - endif - -end - -subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) - implicit none - BEGIN_DOC - ! recursive function involved in the bielectronic integral - END_DOC - integer , intent(in) :: n_pt_in - include 'Utils/constants.include.F' - double precision,intent(inout) :: d(0:max_dim) - integer,intent(inout) :: nd - integer, intent(in) :: a,c - double precision, intent(in) :: B_10(0:2),B_01(0:2),B_00(0:2),C_00(0:2),D_00(0:2) - if( (c>=0).and.(nd>=0) )then - - if (a==1) then - call I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) - else if (a==2) then - call I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) - else if (a>2) then - call I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) - else ! a == 0 - - if( c==0 )then - nd = 0 - d(0) = 1.d0 - return - endif - - call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) - endif - else - nd = -1 - endif -end - -recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) - implicit none - BEGIN_DOC - ! recursive function involved in the bielectronic integral - END_DOC - integer , intent(in) :: n_pt_in - include 'Utils/constants.include.F' - double precision,intent(inout) :: d(0:max_dim) - integer,intent(inout) :: nd - integer, intent(in) :: a,c - double precision, intent(in) :: B_10(0:2),B_01(0:2),B_00(0:2),C_00(0:2),D_00(0:2) - double precision :: X(0:max_dim) - double precision :: Y(0:max_dim) - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X,Y - integer :: nx, ix,iy,ny - - ASSERT (a>2) - !DIR$ VECTOR ALIGNED - !DIR$ LOOP COUNT(8) - do ix=0,n_pt_in - X(ix) = 0.d0 - enddo - nx = 0 - if (a==3) then - call I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) - else if (a==4) then - call I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) - else - ASSERT (a>=5) - call I_x1_pol_mult_recurs(a-2,c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) - endif - - !DIR$ VECTOR ALIGNED - !DIR$ LOOP COUNT(8) - do ix=0,nx - X(ix) *= dble(a-1) - enddo - - !DEC$ FORCEINLINE - call multiply_poly(X,nx,B_10,2,d,nd) - - nx = nd - !DIR$ VECTOR ALIGNED - !DIR$ LOOP COUNT(8) - do ix=0,n_pt_in - X(ix) = 0.d0 - enddo - - if (c>0) then - if (a==3) then - call I_x1_pol_mult_a2(c-1,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) - else - ASSERT(a >= 4) - call I_x1_pol_mult_recurs(a-1,c-1,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) - endif - if (c>1) then - !DIR$ VECTOR ALIGNED - !DIR$ LOOP COUNT(8) - do ix=0,nx - X(ix) *= c - enddo - endif - !DEC$ FORCEINLINE - call multiply_poly(X,nx,B_00,2,d,nd) - endif - - ny=0 - - !DIR$ VECTOR ALIGNED - !DIR$ LOOP COUNT(8) - do ix=0,n_pt_in - Y(ix) = 0.d0 - enddo - ASSERT(a > 2) - if (a==3) then - call I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in) - else - ASSERT(a >= 4) - call I_x1_pol_mult_recurs(a-1,c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in) - endif - - !DEC$ FORCEINLINE - call multiply_poly(Y,ny,C_00,2,d,nd) - -end - -recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) - implicit none - BEGIN_DOC - ! recursive function involved in the bielectronic integral - END_DOC - integer , intent(in) :: n_pt_in - include 'Utils/constants.include.F' - double precision,intent(inout) :: d(0:max_dim) - integer,intent(inout) :: nd - integer, intent(in) :: c - double precision, intent(in) :: B_10(0:2),B_01(0:2),B_00(0:2),C_00(0:2),D_00(0:2) - double precision :: X(0:max_dim) - double precision :: Y(0:max_dim) - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X,Y - integer :: nx, ix,iy,ny - - if( (c<0).or.(nd<0) )then - nd = -1 - return - endif - - nx = nd - !DIR$ VECTOR ALIGNED - !DIR$ LOOP COUNT(8) - do ix=0,n_pt_in - X(ix) = 0.d0 - enddo - call I_x2_pol_mult(c-1,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) - - if (c>1) then - !DIR$ VECTOR ALIGNED - !DIR$ LOOP COUNT(8) - do ix=0,nx - X(ix) *= dble(c) - enddo - endif - - !DEC$ FORCEINLINE - call multiply_poly(X,nx,B_00,2,d,nd) - - ny=0 - - !DIR$ VECTOR ALIGNED - !DIR$ LOOP COUNT(8) - do ix=0,n_pt_in - Y(ix) = 0.d0 - enddo - call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in) - - !DEC$ FORCEINLINE - call multiply_poly(Y,ny,C_00,2,d,nd) - -end - -recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) - implicit none - BEGIN_DOC - ! recursive function involved in the bielectronic integral - END_DOC - integer , intent(in) :: n_pt_in - include 'Utils/constants.include.F' - double precision,intent(inout) :: d(0:max_dim) - integer,intent(inout) :: nd - integer, intent(in) :: c - double precision, intent(in) :: B_10(0:2),B_01(0:2),B_00(0:2),C_00(0:2),D_00(0:2) - double precision :: X(0:max_dim) - double precision :: Y(0:max_dim) - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X,Y - integer :: nx, ix,iy,ny - - !DIR$ VECTOR ALIGNED - !DIR$ LOOP COUNT(8) - do ix=0,n_pt_in - X(ix) = 0.d0 - enddo - nx = 0 - call I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) - - !DEC$ FORCEINLINE - call multiply_poly(X,nx,B_10,2,d,nd) - - nx = nd - !DIR$ VECTOR ALIGNED - !DIR$ LOOP COUNT(8) - do ix=0,n_pt_in - X(ix) = 0.d0 - enddo - - !DIR$ FORCEINLINE - call I_x1_pol_mult_a1(c-1,B_10,B_01,B_00,C_00,D_00,X,nx,n_pt_in) - - if (c>1) then - !DIR$ VECTOR ALIGNED - !DIR$ LOOP COUNT(8) - do ix=0,nx - X(ix) *= dble(c) - enddo - endif - - !DEC$ FORCEINLINE - call multiply_poly(X,nx,B_00,2,d,nd) - - ny=0 - !DIR$ VECTOR ALIGNED - !DIR$ LOOP COUNT(8) - do ix=0,n_pt_in - Y(ix) = 0.d0 - enddo - !DEC$ FORCEINLINE - call I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,Y,ny,n_pt_in) - - !DEC$ FORCEINLINE - call multiply_poly(Y,ny,C_00,2,d,nd) - -end - -recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim) - implicit none - BEGIN_DOC - ! recursive function involved in the bielectronic integral - END_DOC - integer , intent(in) :: dim - include 'Utils/constants.include.F' - double precision :: d(0:max_dim) - integer,intent(inout) :: nd - integer, intent(in) :: c - double precision, intent(in) :: B_10(0:2),B_01(0:2),B_00(0:2),C_00(0:2),D_00(0:2) - integer :: nx, ix,ny - double precision :: X(0:max_dim),Y(0:max_dim) - !DEC$ ATTRIBUTES ALIGN : $IRP_ALIGN :: X, Y - integer :: i - - select case (c) - case (0) - nd = 0 - d(0) = 1.d0 - return - - case (:-1) - nd = -1 - return - - case (1) - nd = 2 - d(0) = D_00(0) - d(1) = D_00(1) - d(2) = D_00(2) - return - - case (2) - nd = 2 - d(0) = B_01(0) - d(1) = B_01(1) - d(2) = B_01(2) - - ny = 2 - Y(0) = D_00(0) - Y(1) = D_00(1) - Y(2) = D_00(2) - - !DEC$ FORCEINLINE - call multiply_poly(Y,ny,D_00,2,d,nd) - return - - case default - - !DIR$ VECTOR ALIGNED - !DIR$ LOOP COUNT(6) - do ix=0,c+c - X(ix) = 0.d0 - enddo - nx = 0 - call I_x2_pol_mult(c-2,B_10,B_01,B_00,C_00,D_00,X,nx,dim) - - !DIR$ VECTOR ALIGNED - !DIR$ LOOP COUNT(6) - do ix=0,nx - X(ix) *= dble(c-1) - enddo - - !DEC$ FORCEINLINE - call multiply_poly(X,nx,B_01,2,d,nd) - - ny = 0 - !DIR$ VECTOR ALIGNED - !DIR$ LOOP COUNT(6) - do ix=0,c+c - Y(ix) = 0.d0 - enddo - call I_x2_pol_mult(c-1,B_10,B_01,B_00,C_00,D_00,Y,ny,dim) - - !DEC$ FORCEINLINE - call multiply_poly(Y,ny,D_00,2,d,nd) - - end select -end - - - - -subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value) - implicit none - use map_module - BEGIN_DOC - ! Parallel client for AO integrals - END_DOC - - integer, intent(in) :: j,l - integer,intent(out) :: n_integrals - integer(key_kind),intent(out) :: buffer_i(ao_num*ao_num) - real(integral_kind),intent(out) :: buffer_value(ao_num*ao_num) - - integer :: i,k - double precision :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2 - double precision :: integral, wall_0 - double precision :: thr - integer :: kk, m, j1, i1 - - thr = ao_integrals_threshold - - n_integrals = 0 - - j1 = j+ishft(l*l-l,-1) - do k = 1, ao_num ! r1 - i1 = ishft(k*k-k,-1) - if (i1 > j1) then - exit - endif - do i = 1, k - i1 += 1 - if (i1 > j1) then - exit - endif - if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then - cycle - endif - if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thr ) then - cycle - endif - !DIR$ FORCEINLINE - integral = ao_bielec_integral(i,k,j,l) ! i,k : r1 j,l : r2 - if (abs(integral) < thr) then - cycle - endif - n_integrals += 1 - !DIR$ FORCEINLINE - call bielec_integrals_index(i,j,k,l,buffer_i(n_integrals)) - buffer_value(n_integrals) = integral - enddo - enddo - -end diff --git a/plugins/Integrals_erf/ao_bi_integrals_erf.irp.f b/plugins/Integrals_erf/ao_bi_integrals_erf.irp.f index 6616883f..2b4b2fad 100644 --- a/plugins/Integrals_erf/ao_bi_integrals_erf.irp.f +++ b/plugins/Integrals_erf/ao_bi_integrals_erf.irp.f @@ -294,7 +294,7 @@ subroutine compute_ao_bielec_integrals_erf(j,k,l,sze,buffer_value) buffer_value = 0._integral_kind return endif - if (ao_bielec_integral_schwartz(j,l) < thresh ) then + if (ao_bielec_integral_erf_schwartz(j,l) < thresh ) then buffer_value = 0._integral_kind return endif diff --git a/plugins/Integrals_erf/ao_bielec_integrals_in_map_slave.irp.f b/plugins/Integrals_erf/ao_bielec_integrals_in_map_slave.irp.f deleted file mode 100644 index 38c78388..00000000 --- a/plugins/Integrals_erf/ao_bielec_integrals_in_map_slave.irp.f +++ /dev/null @@ -1,225 +0,0 @@ -subroutine ao_bielec_integrals_in_map_slave_tcp(i) - implicit none - integer, intent(in) :: i - BEGIN_DOC -! Computes a buffer of integrals. i is the ID of the current thread. - END_DOC - call ao_bielec_integrals_in_map_slave(0,i) -end - - -subroutine ao_bielec_integrals_in_map_slave_inproc(i) - implicit none - integer, intent(in) :: i - BEGIN_DOC -! Computes a buffer of integrals. i is the ID of the current thread. - END_DOC - call ao_bielec_integrals_in_map_slave(1,i) -end - - -subroutine push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, task_id) - use f77_zmq - use map_module - implicit none - BEGIN_DOC -! Push integrals in the push socket - END_DOC - integer(ZMQ_PTR), intent(in) :: zmq_socket_push - integer, intent(in) :: n_integrals - integer(key_kind), intent(in) :: buffer_i(*) - real(integral_kind), intent(in) :: buffer_value(*) - integer, intent(in) :: task_id - integer :: rc - - rc = f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE) - if (rc /= 4) then - print *, irp_here, ': f77_zmq_send( zmq_socket_push, n_integrals, 4, ZMQ_SNDMORE)' - stop 'error' - endif - - rc = f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE) - if (rc /= key_kind*n_integrals) then - print *, irp_here, ': f77_zmq_send( zmq_socket_push, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE)' - stop 'error' - endif - - rc = f77_zmq_send( zmq_socket_push, buffer_value, integral_kind*n_integrals, ZMQ_SNDMORE) - if (rc /= integral_kind*n_integrals) then - print *, irp_here, ': f77_zmq_send( zmq_socket_push, buffer_value, integral_kind*n_integrals, 0)' - stop 'error' - endif - - rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0) - if (rc /= 4) then - print *, irp_here, ': f77_zmq_send( zmq_socket_push, task_id, 4, 0)' - stop 'error' - endif - -! Activate is zmq_socket_push is a REQ - integer :: idummy - rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) - if (rc /= 4) then - print *, irp_here, ': f77_zmq_send( zmq_socket_push, idummy, 4, 0)' - stop 'error' - endif -end - - - - - -subroutine ao_bielec_integrals_in_map_slave(thread,iproc) - use map_module - use f77_zmq - implicit none - BEGIN_DOC -! Computes a buffer of integrals - END_DOC - - integer, intent(in) :: thread, iproc - - integer :: j,l,n_integrals - integer :: rc - real(integral_kind), allocatable :: buffer_value(:) - integer(key_kind), allocatable :: buffer_i(:) - - integer :: worker_id, task_id - character*(512) :: task - - integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - - integer(ZMQ_PTR), external :: new_zmq_push_socket - integer(ZMQ_PTR) :: zmq_socket_push - - character*(64) :: state - - zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - zmq_socket_push = new_zmq_push_socket(thread) - - allocate ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) ) - - call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) - - do - call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) - if (task_id == 0) exit - read(task,*) j, l - call compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value) - call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) - call push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, task_id) - enddo - - - call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) - deallocate( buffer_i, buffer_value ) - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - call end_zmq_push_socket(zmq_socket_push,thread) - -end - - -subroutine ao_bielec_integrals_in_map_collector - use map_module - use f77_zmq - implicit none - BEGIN_DOC -! Collects results from the AO integral calculation - END_DOC - - integer :: j,l,n_integrals - integer :: rc - - real(integral_kind), allocatable :: buffer_value(:) - integer(key_kind), allocatable :: buffer_i(:) - - integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - - integer(ZMQ_PTR), external :: new_zmq_pull_socket - integer(ZMQ_PTR) :: zmq_socket_pull - - integer*8 :: control, accu - integer :: task_id, more, sze - - zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - zmq_socket_pull = new_zmq_pull_socket() - - sze = ao_num*ao_num - allocate ( buffer_i(sze), buffer_value(sze) ) - - accu = 0_8 - more = 1 - do while (more == 1) - - rc = f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0) - if (rc == -1) then - n_integrals = 0 - return - endif - if (rc /= 4) then - print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)' - stop 'error' - endif - - if (n_integrals >= 0) then - - if (n_integrals > sze) then - deallocate (buffer_value, buffer_i) - sze = n_integrals - allocate (buffer_value(sze), buffer_i(sze)) - endif - - rc = f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0) - if (rc /= key_kind*n_integrals) then - print *, rc, key_kind, n_integrals - print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)' - stop 'error' - endif - - rc = f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0) - if (rc /= integral_kind*n_integrals) then - print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)' - stop 'error' - endif - - rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) - -! Activate if zmq_socket_pull is a REP - rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) - if (rc /= 4) then - print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...' - stop 'error' - endif - - - call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value) - accu += n_integrals - if (task_id /= 0) then - call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) - endif - endif - - enddo - - deallocate( buffer_i, buffer_value ) - - integer (map_size_kind) :: get_ao_map_size - control = get_ao_map_size(ao_integrals_map) - - if (control /= accu) then - print *, '' - print *, irp_here - print *, 'Control : ', control - print *, 'Accu : ', accu - print *, 'Some integrals were lost during the parallel computation.' - print *, 'Try to reduce the number of threads.' - stop - endif - - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - call end_zmq_pull_socket(zmq_socket_pull) - -end - diff --git a/plugins/Integrals_erf/gauss_legendre.irp.f b/plugins/Integrals_erf/gauss_legendre.irp.f deleted file mode 100644 index e62febeb..00000000 --- a/plugins/Integrals_erf/gauss_legendre.irp.f +++ /dev/null @@ -1,66 +0,0 @@ -BEGIN_PROVIDER [ integer, n_pt_max_integrals_16 ] - implicit none - BEGIN_DOC - ! Aligned n_pt_max_integrals - END_DOC - integer, external :: align_double - n_pt_max_integrals_16 = align_double(n_pt_max_integrals) -END_PROVIDER - - BEGIN_PROVIDER [ double precision, gauleg_t2, (n_pt_max_integrals_16,n_pt_max_integrals/2) ] -&BEGIN_PROVIDER [ double precision, gauleg_w, (n_pt_max_integrals_16,n_pt_max_integrals/2) ] - implicit none - BEGIN_DOC - ! t_w(i,1,k) = w(i) - ! t_w(i,2,k) = t(i) - END_DOC - integer :: i,j,l - l=0 - do i = 2,n_pt_max_integrals,2 - l = l+1 - call gauleg(0.d0,1.d0,gauleg_t2(1,l),gauleg_w(1,l),i) - do j=1,i - gauleg_t2(j,l) *= gauleg_t2(j,l) - enddo - enddo - -END_PROVIDER - -subroutine gauleg(x1,x2,x,w,n) - implicit none - BEGIN_DOC - ! Gauss-Legendre - END_DOC - integer, intent(in) :: n - double precision, intent(in) :: x1, x2 - double precision, intent (out) :: x(n),w(n) - double precision, parameter :: eps=3.d-14 - - integer :: m,i,j - double precision :: xm, xl, z, z1, p1, p2, p3, pp, dn - m=(n+1)/2 - xm=0.5d0*(x2+x1) - xl=0.5d0*(x2-x1) - dn = dble(n) - do i=1,m - z=dcos(3.141592654d0*(dble(i)-.25d0)/(dble(n)+.5d0)) - z1 = z+1.d0 - do while (dabs(z-z1) > eps) - p1=1.d0 - p2=0.d0 - do j=1,n - p3=p2 - p2=p1 - p1=(dble(j+j-1)*z*p2-dble(j-1)*p3)/j - enddo - pp=dn*(z*p1-p2)/(z*z-1.d0) - z1=z - z=z1-p1/pp - end do - x(i)=xm-xl*z - x(n+1-i)=xm+xl*z - w(i)=(xl+xl)/((1.d0-z*z)*pp*pp) - w(n+1-i)=w(i) - enddo -end - diff --git a/plugins/Integrals_erf/integrals_3_index.irp.f b/plugins/Integrals_erf/integrals_3_index.irp.f deleted file mode 100644 index 41037b34..00000000 --- a/plugins/Integrals_erf/integrals_3_index.irp.f +++ /dev/null @@ -1,22 +0,0 @@ - BEGIN_PROVIDER [double precision, big_array_coulomb_integrals, (mo_tot_num_align,mo_tot_num, mo_tot_num)] -&BEGIN_PROVIDER [double precision, big_array_exchange_integrals,(mo_tot_num_align,mo_tot_num, mo_tot_num)] - implicit none - integer :: i,j,k,l - double precision :: get_mo_bielec_integral - double precision :: integral - - do k = 1, mo_tot_num - do i = 1, mo_tot_num - do j = 1, mo_tot_num - l = j - integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) - big_array_coulomb_integrals(j,i,k) = integral - l = j - integral = get_mo_bielec_integral(i,j,l,k,mo_integrals_map) - big_array_exchange_integrals(j,i,k) = integral - enddo - enddo - enddo - - -END_PROVIDER diff --git a/plugins/Integrals_erf/integrals_3_index_erf.irp.f b/plugins/Integrals_erf/integrals_3_index_erf.irp.f new file mode 100644 index 00000000..d9b1e9f7 --- /dev/null +++ b/plugins/Integrals_erf/integrals_3_index_erf.irp.f @@ -0,0 +1,22 @@ + BEGIN_PROVIDER [double precision, big_array_coulomb_integrals_erf, (mo_tot_num_align,mo_tot_num, mo_tot_num)] +&BEGIN_PROVIDER [double precision, big_array_exchange_integrals_erf,(mo_tot_num_align,mo_tot_num, mo_tot_num)] + implicit none + integer :: i,j,k,l + double precision :: get_mo_bielec_integral_erf + double precision :: integral + + do k = 1, mo_tot_num + do i = 1, mo_tot_num + do j = 1, mo_tot_num + l = j + integral = get_mo_bielec_integral_erf(i,j,k,l,mo_integrals_erf_map) + big_array_coulomb_integrals_erf(j,i,k) = integral + l = j + integral = get_mo_bielec_integral_erf(i,j,l,k,mo_integrals_erf_map) + big_array_exchange_integrals_erf(j,i,k) = integral + enddo + enddo + enddo + + +END_PROVIDER diff --git a/plugins/Integrals_erf/map_integrals.irp.f b/plugins/Integrals_erf/map_integrals.irp.f deleted file mode 100644 index 82b89f22..00000000 --- a/plugins/Integrals_erf/map_integrals.irp.f +++ /dev/null @@ -1,717 +0,0 @@ -use map_module - -!! AO Map -!! ====== - -BEGIN_PROVIDER [ type(map_type), ao_integrals_map ] - implicit none - BEGIN_DOC - ! AO integrals - END_DOC - integer(key_kind) :: key_max - integer(map_size_kind) :: sze - call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max) - sze = key_max - call map_init(ao_integrals_map,sze) - print*, 'AO map initialized : ', sze -END_PROVIDER - -subroutine bielec_integrals_index(i,j,k,l,i1) - use map_module - implicit none - integer, intent(in) :: i,j,k,l - integer(key_kind), intent(out) :: i1 - integer(key_kind) :: p,q,r,s,i2 - p = min(i,k) - r = max(i,k) - p = p+ishft(r*r-r,-1) - q = min(j,l) - s = max(j,l) - q = q+ishft(s*s-s,-1) - i1 = min(p,q) - i2 = max(p,q) - i1 = i1+ishft(i2*i2-i2,-1) -end - -subroutine bielec_integrals_index_reverse(i,j,k,l,i1) - use map_module - implicit none - integer, intent(out) :: i(8),j(8),k(8),l(8) - integer(key_kind), intent(in) :: i1 - integer(key_kind) :: i2,i3 - i = 0 - i2 = ceiling(0.5d0*(dsqrt(8.d0*dble(i1)+1.d0)-1.d0)) - l(1) = ceiling(0.5d0*(dsqrt(8.d0*dble(i2)+1.d0)-1.d0)) - i3 = i1 - ishft(i2*i2-i2,-1) - k(1) = ceiling(0.5d0*(dsqrt(8.d0*dble(i3)+1.d0)-1.d0)) - j(1) = int(i2 - ishft(l(1)*l(1)-l(1),-1),4) - i(1) = int(i3 - ishft(k(1)*k(1)-k(1),-1),4) - - !ijkl - i(2) = i(1) !ilkj - j(2) = l(1) - k(2) = k(1) - l(2) = j(1) - - i(3) = k(1) !kjil - j(3) = j(1) - k(3) = i(1) - l(3) = l(1) - - i(4) = k(1) !klij - j(4) = l(1) - k(4) = i(1) - l(4) = j(1) - - i(5) = j(1) !jilk - j(5) = i(1) - k(5) = l(1) - l(5) = k(1) - - i(6) = j(1) !jkli - j(6) = k(1) - k(6) = l(1) - l(6) = i(1) - - i(7) = l(1) !lijk - j(7) = i(1) - k(7) = j(1) - l(7) = k(1) - - i(8) = l(1) !lkji - j(8) = k(1) - k(8) = j(1) - l(8) = i(1) - - integer :: ii, jj - do ii=2,8 - do jj=1,ii-1 - if ( (i(ii) == i(jj)).and. & - (j(ii) == j(jj)).and. & - (k(ii) == k(jj)).and. & - (l(ii) == l(jj)) ) then - i(ii) = 0 - exit - endif - enddo - enddo - do ii=1,8 - if (i(ii) /= 0) then - call bielec_integrals_index(i(ii),j(ii),k(ii),l(ii),i2) - if (i1 /= i2) then - print *, i1, i2 - print *, i(ii), j(jj), k(jj), l(jj) - stop 'bielec_integrals_index_reverse failed' - endif - endif - enddo - - -end - - BEGIN_PROVIDER [ integer, ao_integrals_cache_min ] -&BEGIN_PROVIDER [ integer, ao_integrals_cache_max ] - implicit none - BEGIN_DOC - ! Min and max values of the AOs for which the integrals are in the cache - END_DOC - ao_integrals_cache_min = max(1,ao_num - 63) - ao_integrals_cache_max = ao_num - -END_PROVIDER - -BEGIN_PROVIDER [ double precision, ao_integrals_cache, (0:64*64*64*64) ] - implicit none - BEGIN_DOC - ! Cache of AO integrals for fast access - END_DOC - PROVIDE ao_bielec_integrals_in_map - integer :: i,j,k,l,ii - integer(key_kind) :: idx - real(integral_kind) :: integral - !$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral) - do l=ao_integrals_cache_min,ao_integrals_cache_max - do k=ao_integrals_cache_min,ao_integrals_cache_max - do j=ao_integrals_cache_min,ao_integrals_cache_max - do i=ao_integrals_cache_min,ao_integrals_cache_max - !DIR$ FORCEINLINE - call bielec_integrals_index(i,j,k,l,idx) - !DIR$ FORCEINLINE - call map_get(ao_integrals_map,idx,integral) - ii = l-ao_integrals_cache_min - ii = ior( ishft(ii,6), k-ao_integrals_cache_min) - ii = ior( ishft(ii,6), j-ao_integrals_cache_min) - ii = ior( ishft(ii,6), i-ao_integrals_cache_min) - ao_integrals_cache(ii) = integral - enddo - enddo - enddo - enddo - !$OMP END PARALLEL DO - -END_PROVIDER - - -double precision function get_ao_bielec_integral(i,j,k,l,map) result(result) - use map_module - implicit none - BEGIN_DOC - ! Gets one AO bi-electronic integral from the AO map - END_DOC - integer, intent(in) :: i,j,k,l - integer(key_kind) :: idx - type(map_type), intent(inout) :: map - integer :: ii - real(integral_kind) :: tmp - PROVIDE ao_bielec_integrals_in_map ao_integrals_cache ao_integrals_cache_min - !DIR$ FORCEINLINE - if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then - tmp = 0.d0 - else if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < ao_integrals_threshold) then - tmp = 0.d0 - else - ii = l-ao_integrals_cache_min - ii = ior(ii, k-ao_integrals_cache_min) - ii = ior(ii, j-ao_integrals_cache_min) - ii = ior(ii, i-ao_integrals_cache_min) - if (iand(ii, -64) /= 0) then - !DIR$ FORCEINLINE - call bielec_integrals_index(i,j,k,l,idx) - !DIR$ FORCEINLINE - call map_get(map,idx,tmp) - tmp = tmp - else - ii = l-ao_integrals_cache_min - ii = ior( ishft(ii,6), k-ao_integrals_cache_min) - ii = ior( ishft(ii,6), j-ao_integrals_cache_min) - ii = ior( ishft(ii,6), i-ao_integrals_cache_min) - tmp = ao_integrals_cache(ii) - endif - endif - result = tmp -end - - -subroutine get_ao_bielec_integrals(j,k,l,sze,out_val) - use map_module - BEGIN_DOC - ! Gets multiple AO bi-electronic integral from the AO map . - ! All i are retrieved for j,k,l fixed. - END_DOC - implicit none - integer, intent(in) :: j,k,l, sze - real(integral_kind), intent(out) :: out_val(sze) - - integer :: i - integer(key_kind) :: hash - double precision :: thresh - PROVIDE ao_bielec_integrals_in_map ao_integrals_map - thresh = ao_integrals_threshold - - if (ao_overlap_abs(j,l) < thresh) then - out_val = 0.d0 - return - endif - - double precision :: get_ao_bielec_integral - do i=1,sze - out_val(i) = get_ao_bielec_integral(i,j,k,l,ao_integrals_map) - enddo - -end - -subroutine get_ao_bielec_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int) - use map_module - implicit none - BEGIN_DOC - ! Gets multiple AO bi-electronic integral from the AO map . - ! All non-zero i are retrieved for j,k,l fixed. - END_DOC - integer, intent(in) :: j,k,l, sze - real(integral_kind), intent(out) :: out_val(sze) - integer, intent(out) :: out_val_index(sze),non_zero_int - - integer :: i - integer(key_kind) :: hash - double precision :: thresh,tmp - PROVIDE ao_bielec_integrals_in_map - thresh = ao_integrals_threshold - - non_zero_int = 0 - if (ao_overlap_abs(j,l) < thresh) then - out_val = 0.d0 - return - endif - - non_zero_int = 0 - do i=1,sze - integer, external :: ao_l4 - double precision, external :: ao_bielec_integral - !DIR$ FORCEINLINE - if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh) then - cycle - endif - call bielec_integrals_index(i,j,k,l,hash) - call map_get(ao_integrals_map, hash,tmp) - if (dabs(tmp) < thresh ) cycle - non_zero_int = non_zero_int+1 - out_val_index(non_zero_int) = i - out_val(non_zero_int) = tmp - enddo - -end - - -function get_ao_map_size() - implicit none - integer (map_size_kind) :: get_ao_map_size - BEGIN_DOC - ! Returns the number of elements in the AO map - END_DOC - get_ao_map_size = ao_integrals_map % n_elements -end - -subroutine clear_ao_map - implicit none - BEGIN_DOC - ! Frees the memory of the AO map - END_DOC - call map_deinit(ao_integrals_map) - FREE ao_integrals_map -end - - -!! MO Map -!! ====== - -BEGIN_PROVIDER [ type(map_type), mo_integrals_map ] - implicit none - BEGIN_DOC - ! MO integrals - END_DOC - integer(key_kind) :: key_max - integer(map_size_kind) :: sze - call bielec_integrals_index(mo_tot_num,mo_tot_num,mo_tot_num,mo_tot_num,key_max) - sze = key_max - call map_init(mo_integrals_map,sze) - print*, 'MO map initialized' -END_PROVIDER - -subroutine insert_into_ao_integrals_map(n_integrals,buffer_i, buffer_values) - use map_module - implicit none - BEGIN_DOC - ! Create new entry into AO map - END_DOC - - integer, intent(in) :: n_integrals - integer(key_kind), intent(inout) :: buffer_i(n_integrals) - real(integral_kind), intent(inout) :: buffer_values(n_integrals) - - call map_append(ao_integrals_map, buffer_i, buffer_values, n_integrals) -end - -subroutine insert_into_mo_integrals_map(n_integrals, & - buffer_i, buffer_values, thr) - use map_module - implicit none - - BEGIN_DOC - ! Create new entry into MO map, or accumulate in an existing entry - END_DOC - - integer, intent(in) :: n_integrals - integer(key_kind), intent(inout) :: buffer_i(n_integrals) - real(integral_kind), intent(inout) :: buffer_values(n_integrals) - real(integral_kind), intent(in) :: thr - call map_update(mo_integrals_map, buffer_i, buffer_values, n_integrals, thr) -end - - BEGIN_PROVIDER [ integer, mo_integrals_cache_min ] -&BEGIN_PROVIDER [ integer, mo_integrals_cache_max ] - implicit none - BEGIN_DOC - ! Min and max values of the MOs for which the integrals are in the cache - END_DOC - mo_integrals_cache_min = max(1,elec_alpha_num - 31) - mo_integrals_cache_max = min(mo_tot_num,mo_integrals_cache_min+63) - -END_PROVIDER - -BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0:64*64*64*64) ] - implicit none - BEGIN_DOC - ! Cache of MO integrals for fast access - END_DOC - PROVIDE mo_bielec_integrals_in_map - integer :: i,j,k,l - integer :: ii - integer(key_kind) :: idx - real(integral_kind) :: integral - FREE ao_integrals_cache - !$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral) - do l=mo_integrals_cache_min,mo_integrals_cache_max - do k=mo_integrals_cache_min,mo_integrals_cache_max - do j=mo_integrals_cache_min,mo_integrals_cache_max - do i=mo_integrals_cache_min,mo_integrals_cache_max - !DIR$ FORCEINLINE - call bielec_integrals_index(i,j,k,l,idx) - !DIR$ FORCEINLINE - call map_get(mo_integrals_map,idx,integral) - ii = l-mo_integrals_cache_min - ii = ior( ishft(ii,6), k-mo_integrals_cache_min) - ii = ior( ishft(ii,6), j-mo_integrals_cache_min) - ii = ior( ishft(ii,6), i-mo_integrals_cache_min) - mo_integrals_cache(ii) = integral - enddo - enddo - enddo - enddo - !$OMP END PARALLEL DO - -END_PROVIDER - - -double precision function get_mo_bielec_integral(i,j,k,l,map) - use map_module - implicit none - BEGIN_DOC - ! Returns one integral in the MO basis - END_DOC - integer, intent(in) :: i,j,k,l - integer(key_kind) :: idx - integer :: ii - type(map_type), intent(inout) :: map - real(integral_kind) :: tmp - PROVIDE mo_bielec_integrals_in_map mo_integrals_cache - ii = l-mo_integrals_cache_min - ii = ior(ii, k-mo_integrals_cache_min) - ii = ior(ii, j-mo_integrals_cache_min) - ii = ior(ii, i-mo_integrals_cache_min) - if (iand(ii, -64) /= 0) then - !DIR$ FORCEINLINE - call bielec_integrals_index(i,j,k,l,idx) - !DIR$ FORCEINLINE - call map_get(map,idx,tmp) - get_mo_bielec_integral = dble(tmp) - else - ii = l-mo_integrals_cache_min - ii = ior( ishft(ii,6), k-mo_integrals_cache_min) - ii = ior( ishft(ii,6), j-mo_integrals_cache_min) - ii = ior( ishft(ii,6), i-mo_integrals_cache_min) - get_mo_bielec_integral = mo_integrals_cache(ii) - endif -end - - -double precision function mo_bielec_integral(i,j,k,l) - implicit none - BEGIN_DOC - ! Returns one integral in the MO basis - END_DOC - integer, intent(in) :: i,j,k,l - double precision :: get_mo_bielec_integral - PROVIDE mo_bielec_integrals_in_map mo_integrals_cache - !DIR$ FORCEINLINE - PROVIDE mo_bielec_integrals_in_map - mo_bielec_integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) - return -end - -subroutine get_mo_bielec_integrals(j,k,l,sze,out_val,map) - use map_module - implicit none - BEGIN_DOC - ! Returns multiple integrals in the MO basis, all - ! i for j,k,l fixed. - END_DOC - integer, intent(in) :: j,k,l, sze - double precision, intent(out) :: out_val(sze) - type(map_type), intent(inout) :: map - integer :: i - integer(key_kind) :: hash(sze) - real(integral_kind) :: tmp_val(sze) - PROVIDE mo_bielec_integrals_in_map - - do i=1,sze - !DIR$ FORCEINLINE - call bielec_integrals_index(i,j,k,l,hash(i)) - enddo - - if (key_kind == 8) then - call map_get_many(map, hash, out_val, sze) - else - call map_get_many(map, hash, tmp_val, sze) - ! Conversion to double precision - do i=1,sze - out_val(i) = dble(tmp_val(i)) - enddo - endif -end - -subroutine get_mo_bielec_integrals_ij(k,l,sze,out_array,map) - use map_module - implicit none - BEGIN_DOC - ! Returns multiple integrals in the MO basis, all - ! i(1)j(2) 1/r12 k(1)l(2) - ! i, j for k,l fixed. - END_DOC - integer, intent(in) :: k,l, sze - double precision, intent(out) :: out_array(sze,sze) - type(map_type), intent(inout) :: map - integer :: i,j,kk,ll,m - integer(key_kind),allocatable :: hash(:) - integer ,allocatable :: pairs(:,:), iorder(:) - real(integral_kind), allocatable :: tmp_val(:) - - PROVIDE mo_bielec_integrals_in_map - allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), & - tmp_val(sze*sze)) - - kk=0 - out_array = 0.d0 - do j=1,sze - do i=1,sze - kk += 1 - !DIR$ FORCEINLINE - call bielec_integrals_index(i,j,k,l,hash(kk)) - pairs(1,kk) = i - pairs(2,kk) = j - iorder(kk) = kk - enddo - enddo - - logical :: integral_is_in_map - if (key_kind == 8) then - call i8radix_sort(hash,iorder,kk,-1) - else if (key_kind == 4) then - call iradix_sort(hash,iorder,kk,-1) - else if (key_kind == 2) then - call i2radix_sort(hash,iorder,kk,-1) - endif - - call map_get_many(mo_integrals_map, hash, tmp_val, kk) - - do ll=1,kk - m = iorder(ll) - i=pairs(1,m) - j=pairs(2,m) - out_array(i,j) = tmp_val(ll) - enddo - - deallocate(pairs,hash,iorder,tmp_val) -end - -subroutine get_mo_bielec_integrals_coulomb_ii(k,l,sze,out_val,map) - use map_module - implicit none - BEGIN_DOC - ! Returns multiple integrals - ! k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) - ! for k,l fixed. - END_DOC - integer, intent(in) :: k,l, sze - double precision, intent(out) :: out_val(sze) - type(map_type), intent(inout) :: map - integer :: i - integer(key_kind) :: hash(sze) - real(integral_kind) :: tmp_val(sze) - PROVIDE mo_bielec_integrals_in_map - - integer :: kk - do i=1,sze - !DIR$ FORCEINLINE - call bielec_integrals_index(k,i,l,i,hash(i)) - enddo - - if (key_kind == 8) then - call map_get_many(map, hash, out_val, sze) - else - call map_get_many(map, hash, tmp_val, sze) - ! Conversion to double precision - do i=1,sze - out_val(i) = dble(tmp_val(i)) - enddo - endif -end - -subroutine get_mo_bielec_integrals_exch_ii(k,l,sze,out_val,map) - use map_module - implicit none - BEGIN_DOC - ! Returns multiple integrals - ! k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1) - ! for k,l fixed. - END_DOC - integer, intent(in) :: k,l, sze - double precision, intent(out) :: out_val(sze) - type(map_type), intent(inout) :: map - integer :: i - integer(key_kind) :: hash(sze) - real(integral_kind) :: tmp_val(sze) - PROVIDE mo_bielec_integrals_in_map - - integer :: kk - do i=1,sze - !DIR$ FORCEINLINE - call bielec_integrals_index(k,i,i,l,hash(i)) - enddo - - if (key_kind == 8) then - call map_get_many(map, hash, out_val, sze) - else - call map_get_many(map, hash, tmp_val, sze) - ! Conversion to double precision - do i=1,sze - out_val(i) = dble(tmp_val(i)) - enddo - endif -end - - -integer*8 function get_mo_map_size() - implicit none - BEGIN_DOC - ! Return the number of elements in the MO map - END_DOC - get_mo_map_size = mo_integrals_map % n_elements -end - -BEGIN_TEMPLATE - -subroutine dump_$ao_integrals(filename) - use map_module - implicit none - BEGIN_DOC - ! Save to disk the $ao integrals - END_DOC - character*(*), intent(in) :: filename - integer(cache_key_kind), pointer :: key(:) - real(integral_kind), pointer :: val(:) - integer*8 :: i,j, n - call ezfio_set_work_empty(.False.) - open(unit=66,file=filename,FORM='unformatted') - write(66) integral_kind, key_kind - write(66) $ao_integrals_map%sorted, $ao_integrals_map%map_size, & - $ao_integrals_map%n_elements - do i=0_8,$ao_integrals_map%map_size - write(66) $ao_integrals_map%map(i)%sorted, $ao_integrals_map%map(i)%map_size,& - $ao_integrals_map%map(i)%n_elements - enddo - do i=0_8,$ao_integrals_map%map_size - key => $ao_integrals_map%map(i)%key - val => $ao_integrals_map%map(i)%value - n = $ao_integrals_map%map(i)%n_elements - write(66) (key(j), j=1,n), (val(j), j=1,n) - enddo - close(66) - -end - -IRP_IF COARRAY -subroutine communicate_$ao_integrals() - use map_module - implicit none - BEGIN_DOC - ! Communicate the $ao integrals with co-array - END_DOC - integer(cache_key_kind), pointer :: key(:) - real(integral_kind), pointer :: val(:) - integer*8 :: i,j, k, nmax - integer*8, save :: n[*] - integer :: copy_n - - real(integral_kind), allocatable :: buffer_val(:)[:] - integer(cache_key_kind), allocatable :: buffer_key(:)[:] - real(integral_kind), allocatable :: copy_val(:) - integer(key_kind), allocatable :: copy_key(:) - - n = 0_8 - do i=0_8,$ao_integrals_map%map_size - n = max(n,$ao_integrals_map%map(i)%n_elements) - enddo - sync all - nmax = 0_8 - do j=1,num_images() - nmax = max(nmax,n[j]) - enddo - allocate( buffer_key(nmax)[*], buffer_val(nmax)[*]) - allocate( copy_key(nmax), copy_val(nmax)) - do i=0_8,$ao_integrals_map%map_size - key => $ao_integrals_map%map(i)%key - val => $ao_integrals_map%map(i)%value - n = $ao_integrals_map%map(i)%n_elements - do j=1,n - buffer_key(j) = key(j) - buffer_val(j) = val(j) - enddo - sync all - do j=1,num_images() - if (j /= this_image()) then - copy_n = n[j] - do k=1,copy_n - copy_val(k) = buffer_val(k)[j] - copy_key(k) = buffer_key(k)[j] - copy_key(k) = copy_key(k)+ishft(i,-map_shift) - enddo - call map_append($ao_integrals_map, copy_key, copy_val, copy_n ) - endif - enddo - sync all - enddo - deallocate( buffer_key, buffer_val, copy_val, copy_key) - -end -IRP_ENDIF - - -integer function load_$ao_integrals(filename) - implicit none - BEGIN_DOC - ! Read from disk the $ao integrals - END_DOC - character*(*), intent(in) :: filename - integer*8 :: i - integer(cache_key_kind), pointer :: key(:) - real(integral_kind), pointer :: val(:) - integer :: iknd, kknd - integer*8 :: n, j - load_$ao_integrals = 1 - open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN') - read(66,err=98,end=98) iknd, kknd - if (iknd /= integral_kind) then - print *, 'Wrong integrals kind in file :', iknd - stop 1 - endif - if (kknd /= key_kind) then - print *, 'Wrong key kind in file :', kknd - stop 1 - endif - read(66,err=98,end=98) $ao_integrals_map%sorted, $ao_integrals_map%map_size,& - $ao_integrals_map%n_elements - do i=0_8, $ao_integrals_map%map_size - read(66,err=99,end=99) $ao_integrals_map%map(i)%sorted, & - $ao_integrals_map%map(i)%map_size, $ao_integrals_map%map(i)%n_elements - call cache_map_reallocate($ao_integrals_map%map(i),$ao_integrals_map%map(i)%map_size) - enddo - do i=0_8, $ao_integrals_map%map_size - key => $ao_integrals_map%map(i)%key - val => $ao_integrals_map%map(i)%value - n = $ao_integrals_map%map(i)%n_elements - read(66,err=99,end=99) (key(j), j=1,n), (val(j), j=1,n) - enddo - call map_sort($ao_integrals_map) - load_$ao_integrals = 0 - return - 99 continue - call map_deinit($ao_integrals_map) - 98 continue - stop 'Problem reading $ao_integrals_map file in work/' - -end - -SUBST [ ao_integrals_map, ao_integrals, ao_num ] -ao_integrals_map ; ao_integrals ; ao_num ;; -mo_integrals_map ; mo_integrals ; mo_tot_num ;; -END_TEMPLATE diff --git a/plugins/Integrals_erf/map_integrals_long_range.irp.f b/plugins/Integrals_erf/map_integrals_erf.irp.f similarity index 98% rename from plugins/Integrals_erf/map_integrals_long_range.irp.f rename to plugins/Integrals_erf/map_integrals_erf.irp.f index 8f24692a..ecf72282 100644 --- a/plugins/Integrals_erf/map_integrals_long_range.irp.f +++ b/plugins/Integrals_erf/map_integrals_erf.irp.f @@ -156,7 +156,7 @@ subroutine get_ao_bielec_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index, integer, external :: ao_l4 double precision, external :: ao_bielec_integral_erf !DIR$ FORCEINLINE - if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh) then + if (ao_bielec_integral_erf_schwartz(i,k)*ao_bielec_integral_erf_schwartz(j,l) < thresh) then cycle endif call bielec_integrals_index(i,j,k,l,hash) @@ -395,7 +395,7 @@ BEGIN_PROVIDER [ double precision, mo_integrals_erf_cache, (0:64*64*64*64) ] integer :: ii integer(key_kind) :: idx real(integral_kind) :: integral - FREE ao_integrals_cache + FREE ao_integrals_erf_cache !$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral) do l=mo_integrals_erf_cache_min,mo_integrals_erf_cache_max do k=mo_integrals_erf_cache_min,mo_integrals_erf_cache_max @@ -478,7 +478,7 @@ subroutine get_mo_bielec_integrals_erf(j,k,l,sze,out_val,map) integer :: i integer(key_kind) :: hash(sze) real(integral_kind) :: tmp_val(sze) - PROVIDE mo_bielec_integrals_in_map + PROVIDE mo_bielec_integrals_erf_in_map do i=1,sze !DIR$ FORCEINLINE @@ -564,7 +564,7 @@ subroutine get_mo_bielec_integrals_erf_coulomb_ii(k,l,sze,out_val,map) integer :: i integer(key_kind) :: hash(sze) real(integral_kind) :: tmp_val(sze) - PROVIDE mo_bielec_integrals_in_map + PROVIDE mo_bielec_integrals_erf_in_map integer :: kk do i=1,sze diff --git a/plugins/Integrals_erf/mo_bi_integrals.irp.f b/plugins/Integrals_erf/mo_bi_integrals.irp.f deleted file mode 100644 index 9cca2e12..00000000 --- a/plugins/Integrals_erf/mo_bi_integrals.irp.f +++ /dev/null @@ -1,1396 +0,0 @@ -subroutine mo_bielec_integrals_index(i,j,k,l,i1) - use map_module - implicit none - BEGIN_DOC - ! Computes an unique index for i,j,k,l integrals - END_DOC - integer, intent(in) :: i,j,k,l - integer(key_kind), intent(out) :: i1 - integer(key_kind) :: p,q,r,s,i2 - p = min(i,k) - r = max(i,k) - p = p+ishft(r*r-r,-1) - q = min(j,l) - s = max(j,l) - q = q+ishft(s*s-s,-1) - i1 = min(p,q) - i2 = max(p,q) - i1 = i1+ishft(i2*i2-i2,-1) -end - - -BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ] - use map_module - implicit none - integer(bit_kind) :: mask_ijkl(N_int,4) - integer(bit_kind) :: mask_ijk(N_int,3) - - BEGIN_DOC - ! If True, the map of MO bielectronic integrals is provided - END_DOC - - mo_bielec_integrals_in_map = .True. - if (read_mo_integrals) then - print*,'Reading the MO integrals' - call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map) - print*, 'MO integrals provided' - return - else - PROVIDE ao_bielec_integrals_in_map - endif - - if(no_vvvv_integrals)then - integer :: i,j,k,l - !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I I !!!!!!!!!!!!!!!!!!!! - ! (core+inact+act) ^ 4 - ! - print*, '' - print*, '' - do i = 1,N_int - mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) - mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1) - mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1) - mask_ijkl(i,4) = core_inact_act_bitmask_4(i,1) - enddo - call add_integrals_to_map(mask_ijkl) - !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I V V !!!!!!!!!!!!!!!!!!!! - ! (core+inact+act) ^ 2 (virt) ^2 - ! = J_iv - print*, '' - print*, '' - do i = 1,N_int - mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) - mask_ijkl(i,2) = virt_bitmask(i,1) - mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1) - mask_ijkl(i,4) = virt_bitmask(i,1) - enddo - call add_integrals_to_map(mask_ijkl) - - ! (core+inact+act) ^ 2 (virt) ^2 - ! = (iv|iv) - print*, '' - print*, '' - do i = 1,N_int - mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) - mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1) - mask_ijkl(i,3) = virt_bitmask(i,1) - mask_ijkl(i,4) = virt_bitmask(i,1) - enddo - call add_integrals_to_map(mask_ijkl) - !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! V V V !!!!!!!!!!!!!!!!!!!!!!! - if(.not.no_vvv_integrals)then - print*, '' - print*, ' and ' - do i = 1,N_int - mask_ijk(i,1) = virt_bitmask(i,1) - mask_ijk(i,2) = virt_bitmask(i,1) - mask_ijk(i,3) = virt_bitmask(i,1) - enddo - call add_integrals_to_map_three_indices(mask_ijk) - endif - - !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I V !!!!!!!!!!!!!!!!!!!! - ! (core+inact+act) ^ 3 (virt) ^1 - ! - print*, '' - print*, '' - do i = 1,N_int - mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) - mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1) - mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1) - mask_ijkl(i,4) = virt_bitmask(i,1) - enddo - call add_integrals_to_map(mask_ijkl) - !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I V V V !!!!!!!!!!!!!!!!!!!! - ! (core+inact+act) ^ 1 (virt) ^3 - ! - if(.not.no_ivvv_integrals)then - print*, '' - print*, '' - do i = 1,N_int - mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) - mask_ijkl(i,2) = virt_bitmask(i,1) - mask_ijkl(i,3) = virt_bitmask(i,1) - mask_ijkl(i,4) = virt_bitmask(i,1) - enddo - call add_integrals_to_map_no_exit_34(mask_ijkl) - endif - - else - call add_integrals_to_map(full_ijkl_bitmask_4) - endif - if (write_mo_integrals) then - call ezfio_set_work_empty(.False.) - call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map) - call ezfio_set_integrals_erf_disk_access_mo_integrals("Read") - endif - -END_PROVIDER - -subroutine set_integrals_jj_into_map - use bitmasks - implicit none - integer :: i,j,n_integrals,i0,j0 - double precision :: buffer_value(mo_tot_num * mo_tot_num) - integer(key_kind) :: buffer_i(mo_tot_num*mo_tot_num) - n_integrals = 0 - do j0 = 1, n_virt_orb - j = list_virt(j0) - do i0 = j0, n_virt_orb - i = list_virt(i0) - n_integrals += 1 - ! mo_bielec_integral_jj_exchange(i,j) = mo_bielec_integral_vv_exchange_from_ao(i,j) - call mo_bielec_integrals_index(i,j,i,j,buffer_i(n_integrals)) - buffer_value(n_integrals) = mo_bielec_integral_vv_from_ao(i,j) - enddo - enddo - call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& - real(mo_integrals_threshold,integral_kind)) - call map_unique(mo_integrals_map) -end - -subroutine set_integrals_exchange_jj_into_map - use bitmasks - implicit none - integer :: i,j,n_integrals,i0,j0 - double precision :: buffer_value(mo_tot_num * mo_tot_num) - integer(key_kind) :: buffer_i(mo_tot_num*mo_tot_num) - n_integrals = 0 - do j0 = 1, n_virt_orb - j = list_virt(j0) - do i0 = j0+1, n_virt_orb - i = list_virt(i0) - n_integrals += 1 - call mo_bielec_integrals_index(i,j,j,i,buffer_i(n_integrals)) - buffer_value(n_integrals) = mo_bielec_integral_vv_exchange_from_ao(i,j) - enddo - enddo - call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& - real(mo_integrals_threshold,integral_kind)) - call map_unique(mo_integrals_map) - -end - -subroutine add_integrals_to_map(mask_ijkl) - use bitmasks - implicit none - - BEGIN_DOC - ! Adds integrals to tha MO map according to some bitmask - END_DOC - - integer(bit_kind), intent(in) :: mask_ijkl(N_int,4) - - integer :: i,j,k,l - integer :: i0,j0,k0,l0 - double precision :: c, cpu_1, cpu_2, wall_1, wall_2, wall_0 - - integer, allocatable :: list_ijkl(:,:) - integer :: n_i, n_j, n_k, n_l - integer, allocatable :: bielec_tmp_0_idx(:) - real(integral_kind), allocatable :: bielec_tmp_0(:,:) - double precision, allocatable :: bielec_tmp_1(:) - double precision, allocatable :: bielec_tmp_2(:,:) - double precision, allocatable :: bielec_tmp_3(:,:,:) - !DEC$ ATTRIBUTES ALIGN : 64 :: bielec_tmp_1, bielec_tmp_2, bielec_tmp_3 - - integer :: n_integrals - integer :: size_buffer - integer(key_kind),allocatable :: buffer_i(:) - real(integral_kind),allocatable :: buffer_value(:) - real :: map_mb - - integer :: i1,j1,k1,l1, ii1, kmax, thread_num - integer :: i2,i3,i4 - double precision,parameter :: thr_coef = 1.d-10 - - PROVIDE ao_bielec_integrals_in_map mo_coef - - !Get list of MOs for i,j,k and l - !------------------------------- - - allocate(list_ijkl(mo_tot_num,4)) - call bitstring_to_list( mask_ijkl(1,1), list_ijkl(1,1), n_i, N_int ) - call bitstring_to_list( mask_ijkl(1,2), list_ijkl(1,2), n_j, N_int ) - call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int ) - call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int ) - character*(2048) :: output(1) - print*, 'i' - call bitstring_to_str( output(1), mask_ijkl(1,1), N_int ) - print *, trim(output(1)) - j = 0 - do i = 1, N_int - j += popcnt(mask_ijkl(i,1)) - enddo - if(j==0)then - return - endif - - print*, 'j' - call bitstring_to_str( output(1), mask_ijkl(1,2), N_int ) - print *, trim(output(1)) - j = 0 - do i = 1, N_int - j += popcnt(mask_ijkl(i,2)) - enddo - if(j==0)then - return - endif - - print*, 'k' - call bitstring_to_str( output(1), mask_ijkl(1,3), N_int ) - print *, trim(output(1)) - j = 0 - do i = 1, N_int - j += popcnt(mask_ijkl(i,3)) - enddo - if(j==0)then - return - endif - - print*, 'l' - call bitstring_to_str( output(1), mask_ijkl(1,4), N_int ) - print *, trim(output(1)) - j = 0 - do i = 1, N_int - j += popcnt(mask_ijkl(i,4)) - enddo - if(j==0)then - return - endif - - size_buffer = min(ao_num*ao_num*ao_num,16000000) - print*, 'Providing the molecular integrals ' - print*, 'Buffers : ', 8.*(mo_tot_num_align*(n_j)*(n_k+1) + mo_tot_num_align +& - ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core' - - call wall_time(wall_1) - call cpu_time(cpu_1) - double precision :: accu_bis - accu_bis = 0.d0 - - !$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, & - !$OMP bielec_tmp_0_idx, bielec_tmp_0, bielec_tmp_1,bielec_tmp_2,bielec_tmp_3,& - !$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, & - !$OMP wall_0,thread_num,accu_bis) & - !$OMP DEFAULT(NONE) & - !$OMP SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k,n_l,mo_tot_num_align,& - !$OMP mo_coef_transp, & - !$OMP mo_coef_transp_is_built, list_ijkl, & - !$OMP mo_coef_is_built, wall_1, & - !$OMP mo_coef,mo_integrals_threshold,mo_integrals_map) - n_integrals = 0 - wall_0 = wall_1 - allocate(bielec_tmp_3(mo_tot_num_align, n_j, n_k), & - bielec_tmp_1(mo_tot_num_align), & - bielec_tmp_0(ao_num,ao_num), & - bielec_tmp_0_idx(ao_num), & - bielec_tmp_2(mo_tot_num_align, n_j), & - buffer_i(size_buffer), & - buffer_value(size_buffer) ) - - thread_num = 0 - !$ thread_num = omp_get_thread_num() - !$OMP DO SCHEDULE(guided) - do l1 = 1,ao_num - !DEC$ VECTOR ALIGNED - bielec_tmp_3 = 0.d0 - do k1 = 1,ao_num - !DEC$ VECTOR ALIGNED - bielec_tmp_2 = 0.d0 - do j1 = 1,ao_num - call get_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1)) - ! call compute_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1)) - enddo - do j1 = 1,ao_num - kmax = 0 - do i1 = 1,ao_num - c = bielec_tmp_0(i1,j1) - if (c == 0.d0) then - cycle - endif - kmax += 1 - bielec_tmp_0(kmax,j1) = c - bielec_tmp_0_idx(kmax) = i1 - enddo - - if (kmax==0) then - cycle - endif - - !DEC$ VECTOR ALIGNED - bielec_tmp_1 = 0.d0 - ii1=1 - do ii1 = 1,kmax-4,4 - i1 = bielec_tmp_0_idx(ii1) - i2 = bielec_tmp_0_idx(ii1+1) - i3 = bielec_tmp_0_idx(ii1+2) - i4 = bielec_tmp_0_idx(ii1+3) - do i = list_ijkl(1,1), list_ijkl(n_i,1) - bielec_tmp_1(i) = bielec_tmp_1(i) + & - mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) + & - mo_coef_transp(i,i2) * bielec_tmp_0(ii1+1,j1) + & - mo_coef_transp(i,i3) * bielec_tmp_0(ii1+2,j1) + & - mo_coef_transp(i,i4) * bielec_tmp_0(ii1+3,j1) - enddo ! i - enddo ! ii1 - - i2 = ii1 - do ii1 = i2,kmax - i1 = bielec_tmp_0_idx(ii1) - do i = list_ijkl(1,1), list_ijkl(n_i,1) - bielec_tmp_1(i) = bielec_tmp_1(i) + mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) - enddo ! i - enddo ! ii1 - c = 0.d0 - - do i = list_ijkl(1,1), list_ijkl(n_i,1) - c = max(c,abs(bielec_tmp_1(i))) - if (c>mo_integrals_threshold) exit - enddo - if ( c < mo_integrals_threshold ) then - cycle - endif - - do j0 = 1, n_j - j = list_ijkl(j0,2) - c = mo_coef_transp(j,j1) - if (abs(c) < thr_coef) then - cycle - endif - do i = list_ijkl(1,1), list_ijkl(n_i,1) - bielec_tmp_2(i,j0) = bielec_tmp_2(i,j0) + c * bielec_tmp_1(i) - enddo ! i - enddo ! j - enddo !j1 - if ( maxval(abs(bielec_tmp_2)) < mo_integrals_threshold ) then - cycle - endif - - - do k0 = 1, n_k - k = list_ijkl(k0,3) - c = mo_coef_transp(k,k1) - if (abs(c) < thr_coef) then - cycle - endif - - do j0 = 1, n_j - j = list_ijkl(j0,2) - do i = list_ijkl(1,1), k - bielec_tmp_3(i,j0,k0) = bielec_tmp_3(i,j0,k0) + c* bielec_tmp_2(i,j0) - enddo!i - enddo !j - - enddo !k - enddo !k1 - - - - do l0 = 1,n_l - l = list_ijkl(l0,4) - c = mo_coef_transp(l,l1) - if (abs(c) < thr_coef) then - cycle - endif - j1 = ishft((l*l-l),-1) - do j0 = 1, n_j - j = list_ijkl(j0,2) - if (j > l) then - exit - endif - j1 += 1 - do k0 = 1, n_k - k = list_ijkl(k0,3) - i1 = ishft((k*k-k),-1) - if (i1<=j1) then - continue - else - exit - endif - bielec_tmp_1 = 0.d0 - do i0 = 1, n_i - i = list_ijkl(i0,1) - if (i>k) then - exit - endif - bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0) - ! i1+=1 - enddo - - do i0 = 1, n_i - i = list_ijkl(i0,1) - if(i> min(k,j1-i1+list_ijkl(1,1)-1))then - exit - endif - if (abs(bielec_tmp_1(i)) < mo_integrals_threshold) then - cycle - endif - n_integrals += 1 - buffer_value(n_integrals) = bielec_tmp_1(i) - !DEC$ FORCEINLINE - call mo_bielec_integrals_index(i,j,k,l,buffer_i(n_integrals)) - if (n_integrals == size_buffer) then - call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& - real(mo_integrals_threshold,integral_kind)) - n_integrals = 0 - endif - enddo - enddo - enddo - enddo - - call wall_time(wall_2) - if (thread_num == 0) then - if (wall_2 - wall_0 > 1.d0) then - wall_0 = wall_2 - print*, 100.*float(l1)/float(ao_num), '% in ', & - wall_2-wall_1, 's', map_mb(mo_integrals_map) ,'MB' - endif - endif - enddo - !$OMP END DO NOWAIT - deallocate (bielec_tmp_1,bielec_tmp_2,bielec_tmp_3) - - integer :: index_needed - - call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& - real(mo_integrals_threshold,integral_kind)) - deallocate(buffer_i, buffer_value) - !$OMP END PARALLEL - call map_unique(mo_integrals_map) - - call wall_time(wall_2) - call cpu_time(cpu_2) - integer*8 :: get_mo_map_size, mo_map_size - mo_map_size = get_mo_map_size() - - deallocate(list_ijkl) - - - print*,'Molecular integrals provided:' - print*,' Size of MO map ', map_mb(mo_integrals_map) ,'MB' - print*,' Number of MO integrals: ', mo_map_size - print*,' cpu time :',cpu_2 - cpu_1, 's' - print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')' - -end - - -subroutine add_integrals_to_map_three_indices(mask_ijk) - use bitmasks - implicit none - - BEGIN_DOC - ! Adds integrals to tha MO map according to some bitmask - END_DOC - - integer(bit_kind), intent(in) :: mask_ijk(N_int,3) - - integer :: i,j,k,l - integer :: i0,j0,k0,l0 - double precision :: c, cpu_1, cpu_2, wall_1, wall_2, wall_0 - - integer, allocatable :: list_ijkl(:,:) - integer :: n_i, n_j, n_k - integer :: m - integer, allocatable :: bielec_tmp_0_idx(:) - real(integral_kind), allocatable :: bielec_tmp_0(:,:) - double precision, allocatable :: bielec_tmp_1(:) - double precision, allocatable :: bielec_tmp_2(:,:) - double precision, allocatable :: bielec_tmp_3(:,:,:) - !DEC$ ATTRIBUTES ALIGN : 64 :: bielec_tmp_1, bielec_tmp_2, bielec_tmp_3 - - integer :: n_integrals - integer :: size_buffer - integer(key_kind),allocatable :: buffer_i(:) - real(integral_kind),allocatable :: buffer_value(:) - real :: map_mb - - integer :: i1,j1,k1,l1, ii1, kmax, thread_num - integer :: i2,i3,i4 - double precision,parameter :: thr_coef = 1.d-10 - - PROVIDE ao_bielec_integrals_in_map mo_coef - - !Get list of MOs for i,j,k and l - !------------------------------- - - allocate(list_ijkl(mo_tot_num,4)) - call bitstring_to_list( mask_ijk(1,1), list_ijkl(1,1), n_i, N_int ) - call bitstring_to_list( mask_ijk(1,2), list_ijkl(1,2), n_j, N_int ) - call bitstring_to_list( mask_ijk(1,3), list_ijkl(1,3), n_k, N_int ) - character*(2048) :: output(1) - print*, 'i' - call bitstring_to_str( output(1), mask_ijk(1,1), N_int ) - print *, trim(output(1)) - j = 0 - do i = 1, N_int - j += popcnt(mask_ijk(i,1)) - enddo - if(j==0)then - return - endif - - print*, 'j' - call bitstring_to_str( output(1), mask_ijk(1,2), N_int ) - print *, trim(output(1)) - j = 0 - do i = 1, N_int - j += popcnt(mask_ijk(i,2)) - enddo - if(j==0)then - return - endif - - print*, 'k' - call bitstring_to_str( output(1), mask_ijk(1,3), N_int ) - print *, trim(output(1)) - j = 0 - do i = 1, N_int - j += popcnt(mask_ijk(i,3)) - enddo - if(j==0)then - return - endif - - size_buffer = min(ao_num*ao_num*ao_num,16000000) - print*, 'Providing the molecular integrals ' - print*, 'Buffers : ', 8.*(mo_tot_num_align*(n_j)*(n_k+1) + mo_tot_num_align +& - ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core' - - call wall_time(wall_1) - call cpu_time(cpu_1) - double precision :: accu_bis - accu_bis = 0.d0 - !$OMP PARALLEL PRIVATE(m,l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, & - !$OMP bielec_tmp_0_idx, bielec_tmp_0, bielec_tmp_1,bielec_tmp_2,bielec_tmp_3,& - !$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, & - !$OMP wall_0,thread_num,accu_bis) & - !$OMP DEFAULT(NONE) & - !$OMP SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k,mo_tot_num_align,& - !$OMP mo_coef_transp, & - !$OMP mo_coef_transp_is_built, list_ijkl, & - !$OMP mo_coef_is_built, wall_1, & - !$OMP mo_coef,mo_integrals_threshold,mo_integrals_map) - n_integrals = 0 - wall_0 = wall_1 - allocate(bielec_tmp_3(mo_tot_num_align, n_j, n_k), & - bielec_tmp_1(mo_tot_num_align), & - bielec_tmp_0(ao_num,ao_num), & - bielec_tmp_0_idx(ao_num), & - bielec_tmp_2(mo_tot_num_align, n_j), & - buffer_i(size_buffer), & - buffer_value(size_buffer) ) - - thread_num = 0 - !$ thread_num = omp_get_thread_num() - !$OMP DO SCHEDULE(guided) - do l1 = 1,ao_num - !DEC$ VECTOR ALIGNED - bielec_tmp_3 = 0.d0 - do k1 = 1,ao_num - !DEC$ VECTOR ALIGNED - bielec_tmp_2 = 0.d0 - do j1 = 1,ao_num - call get_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1)) - enddo - do j1 = 1,ao_num - kmax = 0 - do i1 = 1,ao_num - c = bielec_tmp_0(i1,j1) - if (c == 0.d0) then - cycle - endif - kmax += 1 - bielec_tmp_0(kmax,j1) = c - bielec_tmp_0_idx(kmax) = i1 - enddo - - if (kmax==0) then - cycle - endif - - !DEC$ VECTOR ALIGNED - bielec_tmp_1 = 0.d0 - ii1=1 - do ii1 = 1,kmax-4,4 - i1 = bielec_tmp_0_idx(ii1) - i2 = bielec_tmp_0_idx(ii1+1) - i3 = bielec_tmp_0_idx(ii1+2) - i4 = bielec_tmp_0_idx(ii1+3) - do i = list_ijkl(1,1), list_ijkl(n_i,1) - bielec_tmp_1(i) = bielec_tmp_1(i) + & - mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) + & - mo_coef_transp(i,i2) * bielec_tmp_0(ii1+1,j1) + & - mo_coef_transp(i,i3) * bielec_tmp_0(ii1+2,j1) + & - mo_coef_transp(i,i4) * bielec_tmp_0(ii1+3,j1) - enddo ! i - enddo ! ii1 - - i2 = ii1 - do ii1 = i2,kmax - i1 = bielec_tmp_0_idx(ii1) - do i = list_ijkl(1,1), list_ijkl(n_i,1) - bielec_tmp_1(i) = bielec_tmp_1(i) + mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) - enddo ! i - enddo ! ii1 - c = 0.d0 - - do i = list_ijkl(1,1), list_ijkl(n_i,1) - c = max(c,abs(bielec_tmp_1(i))) - if (c>mo_integrals_threshold) exit - enddo - if ( c < mo_integrals_threshold ) then - cycle - endif - - do j0 = 1, n_j - j = list_ijkl(j0,2) - c = mo_coef_transp(j,j1) - if (abs(c) < thr_coef) then - cycle - endif - do i = list_ijkl(1,1), list_ijkl(n_i,1) - bielec_tmp_2(i,j0) = bielec_tmp_2(i,j0) + c * bielec_tmp_1(i) - enddo ! i - enddo ! j - enddo !j1 - if ( maxval(abs(bielec_tmp_2)) < mo_integrals_threshold ) then - cycle - endif - - - do k0 = 1, n_k - k = list_ijkl(k0,3) - c = mo_coef_transp(k,k1) - if (abs(c) < thr_coef) then - cycle - endif - - do j0 = 1, n_j - j = list_ijkl(j0,2) - do i = list_ijkl(1,1), k - bielec_tmp_3(i,j0,k0) = bielec_tmp_3(i,j0,k0) + c* bielec_tmp_2(i,j0) - enddo!i - enddo !j - - enddo !k - enddo !k1 - - - - do l0 = 1,n_j - l = list_ijkl(l0,2) - c = mo_coef_transp(l,l1) - if (abs(c) < thr_coef) then - cycle - endif - do k0 = 1, n_k - k = list_ijkl(k0,3) - i1 = ishft((k*k-k),-1) - bielec_tmp_1 = 0.d0 - j0 = l0 - j = list_ijkl(j0,2) - do i0 = 1, n_i - i = list_ijkl(i0,1) - if (i>k) then - exit - endif - bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0) - enddo - - do i0 = 1, n_i - i = list_ijkl(i0,1) - if (i>k) then !min(k,j1-i1) - exit - endif - if (abs(bielec_tmp_1(i)) < mo_integrals_threshold) then - cycle - endif - n_integrals += 1 - buffer_value(n_integrals) = bielec_tmp_1(i) - if(i==k .and. j==l .and. i.ne.j)then - buffer_value(n_integrals) = buffer_value(n_integrals) *0.5d0 - endif - !DEC$ FORCEINLINE - call mo_bielec_integrals_index(i,j,k,l,buffer_i(n_integrals)) - if (n_integrals == size_buffer) then - call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& - real(mo_integrals_threshold,integral_kind)) - n_integrals = 0 - endif - enddo - enddo - enddo - - do l0 = 1,n_j - l = list_ijkl(l0,2) - c = mo_coef_transp(l,l1) - if (abs(c) < thr_coef) then - cycle - endif - do k0 = 1, n_k - k = list_ijkl(k0,3) - i1 = ishft((k*k-k),-1) - bielec_tmp_1 = 0.d0 - j0 = k0 - j = list_ijkl(k0,2) - i0 = l0 - i = list_ijkl(i0,2) - if (k==l) then - cycle - endif - bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0) - - n_integrals += 1 - buffer_value(n_integrals) = bielec_tmp_1(i) - !DEC$ FORCEINLINE - call mo_bielec_integrals_index(i,j,k,l,buffer_i(n_integrals)) - if (n_integrals == size_buffer) then - call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& - real(mo_integrals_threshold,integral_kind)) - n_integrals = 0 - endif - enddo - enddo - - call wall_time(wall_2) - if (thread_num == 0) then - if (wall_2 - wall_0 > 1.d0) then - wall_0 = wall_2 - print*, 100.*float(l1)/float(ao_num), '% in ', & - wall_2-wall_1, 's', map_mb(mo_integrals_map) ,'MB' - endif - endif - enddo - !$OMP END DO NOWAIT - deallocate (bielec_tmp_1,bielec_tmp_2,bielec_tmp_3) - - integer :: index_needed - - call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& - real(mo_integrals_threshold,integral_kind)) - deallocate(buffer_i, buffer_value) - !$OMP END PARALLEL - call map_unique(mo_integrals_map) - - call wall_time(wall_2) - call cpu_time(cpu_2) - integer*8 :: get_mo_map_size, mo_map_size - mo_map_size = get_mo_map_size() - - deallocate(list_ijkl) - - - print*,'Molecular integrals provided:' - print*,' Size of MO map ', map_mb(mo_integrals_map) ,'MB' - print*,' Number of MO integrals: ', mo_map_size - print*,' cpu time :',cpu_2 - cpu_1, 's' - print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')' - -end - - -subroutine add_integrals_to_map_no_exit_34(mask_ijkl) - use bitmasks - implicit none - - BEGIN_DOC - ! Adds integrals to tha MO map according to some bitmask - END_DOC - - integer(bit_kind), intent(in) :: mask_ijkl(N_int,4) - - integer :: i,j,k,l - integer :: i0,j0,k0,l0 - double precision :: c, cpu_1, cpu_2, wall_1, wall_2, wall_0 - - integer, allocatable :: list_ijkl(:,:) - integer :: n_i, n_j, n_k, n_l - integer, allocatable :: bielec_tmp_0_idx(:) - real(integral_kind), allocatable :: bielec_tmp_0(:,:) - double precision, allocatable :: bielec_tmp_1(:) - double precision, allocatable :: bielec_tmp_2(:,:) - double precision, allocatable :: bielec_tmp_3(:,:,:) - !DEC$ ATTRIBUTES ALIGN : 64 :: bielec_tmp_1, bielec_tmp_2, bielec_tmp_3 - - integer :: n_integrals - integer :: size_buffer - integer(key_kind),allocatable :: buffer_i(:) - real(integral_kind),allocatable :: buffer_value(:) - real :: map_mb - - integer :: i1,j1,k1,l1, ii1, kmax, thread_num - integer :: i2,i3,i4 - double precision,parameter :: thr_coef = 1.d-10 - - PROVIDE ao_bielec_integrals_in_map mo_coef - - !Get list of MOs for i,j,k and l - !------------------------------- - - allocate(list_ijkl(mo_tot_num,4)) - call bitstring_to_list( mask_ijkl(1,1), list_ijkl(1,1), n_i, N_int ) - call bitstring_to_list( mask_ijkl(1,2), list_ijkl(1,2), n_j, N_int ) - call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int ) - call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int ) - - size_buffer = min(ao_num*ao_num*ao_num,16000000) - print*, 'Providing the molecular integrals ' - print*, 'Buffers : ', 8.*(mo_tot_num_align*(n_j)*(n_k+1) + mo_tot_num_align +& - ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core' - - call wall_time(wall_1) - call cpu_time(cpu_1) - - !$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, & - !$OMP bielec_tmp_0_idx, bielec_tmp_0, bielec_tmp_1,bielec_tmp_2,bielec_tmp_3,& - !$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, & - !$OMP wall_0,thread_num) & - !$OMP DEFAULT(NONE) & - !$OMP SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k,n_l,mo_tot_num_align,& - !$OMP mo_coef_transp, & - !$OMP mo_coef_transp_is_built, list_ijkl, & - !$OMP mo_coef_is_built, wall_1, & - !$OMP mo_coef,mo_integrals_threshold,mo_integrals_map) - n_integrals = 0 - wall_0 = wall_1 - allocate(bielec_tmp_3(mo_tot_num_align, n_j, n_k), & - bielec_tmp_1(mo_tot_num_align), & - bielec_tmp_0(ao_num,ao_num), & - bielec_tmp_0_idx(ao_num), & - bielec_tmp_2(mo_tot_num_align, n_j), & - buffer_i(size_buffer), & - buffer_value(size_buffer) ) - - thread_num = 0 - !$ thread_num = omp_get_thread_num() - !$OMP DO SCHEDULE(guided) - do l1 = 1,ao_num - !IRP_IF COARRAY - ! if (mod(l1-this_image(),num_images()) /= 0 ) then - ! cycle - ! endif - !IRP_ENDIF - !DEC$ VECTOR ALIGNED - bielec_tmp_3 = 0.d0 - do k1 = 1,ao_num - !DEC$ VECTOR ALIGNED - bielec_tmp_2 = 0.d0 - do j1 = 1,ao_num - call get_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1)) - ! call compute_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1)) - enddo - do j1 = 1,ao_num - kmax = 0 - do i1 = 1,ao_num - c = bielec_tmp_0(i1,j1) - if (c == 0.d0) then - cycle - endif - kmax += 1 - bielec_tmp_0(kmax,j1) = c - bielec_tmp_0_idx(kmax) = i1 - enddo - - if (kmax==0) then - cycle - endif - - !DEC$ VECTOR ALIGNED - bielec_tmp_1 = 0.d0 - ii1=1 - do ii1 = 1,kmax-4,4 - i1 = bielec_tmp_0_idx(ii1) - i2 = bielec_tmp_0_idx(ii1+1) - i3 = bielec_tmp_0_idx(ii1+2) - i4 = bielec_tmp_0_idx(ii1+3) - do i = list_ijkl(1,1), list_ijkl(n_i,1) - bielec_tmp_1(i) = bielec_tmp_1(i) + & - mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) + & - mo_coef_transp(i,i2) * bielec_tmp_0(ii1+1,j1) + & - mo_coef_transp(i,i3) * bielec_tmp_0(ii1+2,j1) + & - mo_coef_transp(i,i4) * bielec_tmp_0(ii1+3,j1) - enddo ! i - enddo ! ii1 - - i2 = ii1 - do ii1 = i2,kmax - i1 = bielec_tmp_0_idx(ii1) - do i = list_ijkl(1,1), list_ijkl(n_i,1) - bielec_tmp_1(i) = bielec_tmp_1(i) + mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) - enddo ! i - enddo ! ii1 - c = 0.d0 - - do i = list_ijkl(1,1), list_ijkl(n_i,1) - c = max(c,abs(bielec_tmp_1(i))) - if (c>mo_integrals_threshold) exit - enddo - if ( c < mo_integrals_threshold ) then - cycle - endif - - do j0 = 1, n_j - j = list_ijkl(j0,2) - c = mo_coef_transp(j,j1) - if (abs(c) < thr_coef) then - cycle - endif - do i = list_ijkl(1,1), list_ijkl(n_i,1) - bielec_tmp_2(i,j0) = bielec_tmp_2(i,j0) + c * bielec_tmp_1(i) - enddo ! i - enddo ! j - enddo !j1 - if ( maxval(abs(bielec_tmp_2)) < mo_integrals_threshold ) then - cycle - endif - - - do k0 = 1, n_k - k = list_ijkl(k0,3) - c = mo_coef_transp(k,k1) - if (abs(c) < thr_coef) then - cycle - endif - - do j0 = 1, n_j - j = list_ijkl(j0,2) - do i = list_ijkl(1,1), k - bielec_tmp_3(i,j0,k0) = bielec_tmp_3(i,j0,k0) + c* bielec_tmp_2(i,j0) - enddo!i - enddo !j - - enddo !k - enddo !k1 - - - - do l0 = 1,n_l - l = list_ijkl(l0,4) - c = mo_coef_transp(l,l1) - if (abs(c) < thr_coef) then - cycle - endif - j1 = ishft((l*l-l),-1) - do j0 = 1, n_j - j = list_ijkl(j0,2) - if (j > l) then - exit - endif - j1 += 1 - do k0 = 1, n_k - k = list_ijkl(k0,3) - i1 = ishft((k*k-k),-1) - bielec_tmp_1 = 0.d0 - do i0 = 1, n_i - i = list_ijkl(i0,1) - if (i>k) then - exit - endif - bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0) - enddo - - do i0 = 1, n_i - i = list_ijkl(i0,1) - if(i> k)then - exit - endif - - if (abs(bielec_tmp_1(i)) < mo_integrals_threshold) then - cycle - endif - n_integrals += 1 - buffer_value(n_integrals) = bielec_tmp_1(i) - !DEC$ FORCEINLINE - call mo_bielec_integrals_index(i,j,k,l,buffer_i(n_integrals)) - if (n_integrals == size_buffer) then - call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& - real(mo_integrals_threshold,integral_kind)) - n_integrals = 0 - endif - enddo - enddo - enddo - enddo - - call wall_time(wall_2) - if (thread_num == 0) then - if (wall_2 - wall_0 > 1.d0) then - wall_0 = wall_2 - print*, 100.*float(l1)/float(ao_num), '% in ', & - wall_2-wall_1, 's', map_mb(mo_integrals_map) ,'MB' - endif - endif - enddo - !$OMP END DO NOWAIT - deallocate (bielec_tmp_1,bielec_tmp_2,bielec_tmp_3) - - call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,& - real(mo_integrals_threshold,integral_kind)) - deallocate(buffer_i, buffer_value) - !$OMP END PARALLEL - !IRP_IF COARRAY - ! print*, 'Communicating the map' - ! call communicate_mo_integrals() - !IRP_ENDIF - call map_unique(mo_integrals_map) - - call wall_time(wall_2) - call cpu_time(cpu_2) - integer*8 :: get_mo_map_size, mo_map_size - mo_map_size = get_mo_map_size() - - deallocate(list_ijkl) - - - print*,'Molecular integrals provided:' - print*,' Size of MO map ', map_mb(mo_integrals_map) ,'MB' - print*,' Number of MO integrals: ', mo_map_size - print*,' cpu time :',cpu_2 - cpu_1, 's' - print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')' - - -end - - - - BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_from_ao, (mo_tot_num_align,mo_tot_num) ] -&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_exchange_from_ao, (mo_tot_num_align,mo_tot_num) ] -&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_anti_from_ao, (mo_tot_num_align,mo_tot_num) ] - BEGIN_DOC - ! mo_bielec_integral_jj_from_ao(i,j) = J_ij - ! mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij - ! mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij - END_DOC - implicit none -! call routine_mo_bielec_integral_jj_from_ao - -! END_PROVIDER -! -! subroutine routine_mo_bielec_integral_jj_from_ao - integer :: i,j,p,q,r,s - double precision :: c - real(integral_kind) :: integral - integer :: n, pp - real(integral_kind), allocatable :: int_value(:) - integer, allocatable :: int_idx(:) - - double precision, allocatable :: iqrs(:,:), iqsr(:,:), iqis(:), iqri(:) - - if (.not.do_direct_integrals) then - PROVIDE ao_bielec_integrals_in_map mo_coef - endif - - mo_bielec_integral_jj_from_ao = 0.d0 - mo_bielec_integral_jj_exchange_from_ao = 0.d0 - - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: iqrs, iqsr - - - !$OMP PARALLEL DEFAULT(NONE) & - !$OMP PRIVATE (i,j,p,q,r,s,integral,c,n,pp,int_value,int_idx, & - !$OMP iqrs, iqsr,iqri,iqis) & - !$OMP SHARED(mo_tot_num,mo_coef_transp,mo_tot_num_align,ao_num,& - !$OMP ao_integrals_threshold,do_direct_integrals) & - !$OMP REDUCTION(+:mo_bielec_integral_jj_from_ao,mo_bielec_integral_jj_exchange_from_ao) - - allocate( int_value(ao_num), int_idx(ao_num), & - iqrs(mo_tot_num_align,ao_num), iqis(mo_tot_num), iqri(mo_tot_num),& - iqsr(mo_tot_num_align,ao_num) ) - - !$OMP DO SCHEDULE (guided) - do s=1,ao_num - do q=1,ao_num - - do j=1,ao_num - !DIR$ VECTOR ALIGNED - do i=1,mo_tot_num - iqrs(i,j) = 0.d0 - iqsr(i,j) = 0.d0 - enddo - enddo - - if (do_direct_integrals) then - double precision :: ao_bielec_integral - do r=1,ao_num - call compute_ao_bielec_integrals(q,r,s,ao_num,int_value) - do p=1,ao_num - integral = int_value(p) - if (abs(integral) > ao_integrals_threshold) then - !DIR$ VECTOR ALIGNED - do i=1,mo_tot_num - iqrs(i,r) += mo_coef_transp(i,p) * integral - enddo - endif - enddo - call compute_ao_bielec_integrals(q,s,r,ao_num,int_value) - do p=1,ao_num - integral = int_value(p) - if (abs(integral) > ao_integrals_threshold) then - !DIR$ VECTOR ALIGNED - do i=1,mo_tot_num - iqsr(i,r) += mo_coef_transp(i,p) * integral - enddo - endif - enddo - enddo - - else - - do r=1,ao_num - call get_ao_bielec_integrals_non_zero(q,r,s,ao_num,int_value,int_idx,n) - do pp=1,n - p = int_idx(pp) - integral = int_value(pp) - if (abs(integral) > ao_integrals_threshold) then - !DIR$ VECTOR ALIGNED - do i=1,mo_tot_num - iqrs(i,r) += mo_coef_transp(i,p) * integral - enddo - endif - enddo - call get_ao_bielec_integrals_non_zero(q,s,r,ao_num,int_value,int_idx,n) - do pp=1,n - p = int_idx(pp) - integral = int_value(pp) - if (abs(integral) > ao_integrals_threshold) then - !DIR$ VECTOR ALIGNED - do i=1,mo_tot_num - iqsr(i,r) += mo_coef_transp(i,p) * integral - enddo - endif - enddo - enddo - endif - iqis = 0.d0 - iqri = 0.d0 - do r=1,ao_num - !DIR$ VECTOR ALIGNED - do i=1,mo_tot_num - iqis(i) += mo_coef_transp(i,r) * iqrs(i,r) - iqri(i) += mo_coef_transp(i,r) * iqsr(i,r) - enddo - enddo - do i=1,mo_tot_num - !DIR$ VECTOR ALIGNED - do j=1,mo_tot_num - c = mo_coef_transp(j,q)*mo_coef_transp(j,s) - mo_bielec_integral_jj_from_ao(j,i) += c * iqis(i) - mo_bielec_integral_jj_exchange_from_ao(j,i) += c * iqri(i) - enddo - enddo - - enddo - enddo - !$OMP END DO NOWAIT - deallocate(iqrs,iqsr,int_value,int_idx) - !$OMP END PARALLEL - - mo_bielec_integral_jj_anti_from_ao = mo_bielec_integral_jj_from_ao - mo_bielec_integral_jj_exchange_from_ao - - -! end -END_PROVIDER - BEGIN_PROVIDER [ double precision, mo_bielec_integral_vv_from_ao, (mo_tot_num_align,mo_tot_num) ] -&BEGIN_PROVIDER [ double precision, mo_bielec_integral_vv_exchange_from_ao, (mo_tot_num_align,mo_tot_num) ] -&BEGIN_PROVIDER [ double precision, mo_bielec_integral_vv_anti_from_ao, (mo_tot_num_align,mo_tot_num) ] - implicit none - BEGIN_DOC - ! mo_bielec_integral_vv_from_ao(i,j) = J_ij - ! mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij - ! mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij - ! but only for the virtual orbitals - END_DOC - -! END_PROVIDER - -! subroutine routine_mo_bielec_integral_vv_from_ao - - integer :: i,j,p,q,r,s - integer :: i0,j0 - double precision :: c - real(integral_kind) :: integral - integer :: n, pp - real(integral_kind), allocatable :: int_value(:) - integer, allocatable :: int_idx(:) - - double precision, allocatable :: iqrs(:,:), iqsr(:,:), iqis(:), iqri(:) - - if (.not.do_direct_integrals) then - PROVIDE ao_bielec_integrals_in_map mo_coef - endif - - mo_bielec_integral_vv_from_ao = 0.d0 - mo_bielec_integral_vv_exchange_from_ao = 0.d0 - - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: iqrs, iqsr - - - !$OMP PARALLEL DEFAULT(NONE) & - !$OMP PRIVATE (i0,j0,i,j,p,q,r,s,integral,c,n,pp,int_value,int_idx,& - !$OMP iqrs, iqsr,iqri,iqis) & - !$OMP SHARED(n_virt_orb,mo_tot_num,list_virt,mo_coef_transp,mo_tot_num_align,ao_num,& - !$OMP ao_integrals_threshold,do_direct_integrals) & - !$OMP REDUCTION(+:mo_bielec_integral_vv_from_ao,mo_bielec_integral_vv_exchange_from_ao) - - allocate( int_value(ao_num), int_idx(ao_num), & - iqrs(mo_tot_num_align,ao_num), iqis(mo_tot_num), iqri(mo_tot_num),& - iqsr(mo_tot_num_align,ao_num) ) - - !$OMP DO SCHEDULE (guided) - do s=1,ao_num - do q=1,ao_num - - do j=1,ao_num - !DIR$ VECTOR ALIGNED - do i0=1,n_virt_orb - i = list_virt(i0) - iqrs(i,j) = 0.d0 - iqsr(i,j) = 0.d0 - enddo - enddo - - if (do_direct_integrals) then - double precision :: ao_bielec_integral - do r=1,ao_num - call compute_ao_bielec_integrals(q,r,s,ao_num,int_value) - do p=1,ao_num - integral = int_value(p) - if (abs(integral) > ao_integrals_threshold) then - !DIR$ VECTOR ALIGNED - do i0=1,n_virt_orb - i = list_virt(i0) - iqrs(i,r) += mo_coef_transp(i,p) * integral - enddo - endif - enddo - call compute_ao_bielec_integrals(q,s,r,ao_num,int_value) - do p=1,ao_num - integral = int_value(p) - if (abs(integral) > ao_integrals_threshold) then - !DIR$ VECTOR ALIGNED - do i0=1,n_virt_orb - i =list_virt(i0) - iqsr(i,r) += mo_coef_transp(i,p) * integral - enddo - endif - enddo - enddo - - else - - do r=1,ao_num - call get_ao_bielec_integrals_non_zero(q,r,s,ao_num,int_value,int_idx,n) - do pp=1,n - p = int_idx(pp) - integral = int_value(pp) - if (abs(integral) > ao_integrals_threshold) then - !DIR$ VECTOR ALIGNED - do i0=1,n_virt_orb - i =list_virt(i0) - iqrs(i,r) += mo_coef_transp(i,p) * integral - enddo - endif - enddo - call get_ao_bielec_integrals_non_zero(q,s,r,ao_num,int_value,int_idx,n) - do pp=1,n - p = int_idx(pp) - integral = int_value(pp) - if (abs(integral) > ao_integrals_threshold) then - !DIR$ VECTOR ALIGNED - do i0=1,n_virt_orb - i = list_virt(i0) - iqsr(i,r) += mo_coef_transp(i,p) * integral - enddo - endif - enddo - enddo - endif - iqis = 0.d0 - iqri = 0.d0 - do r=1,ao_num - !DIR$ VECTOR ALIGNED - do i0=1,n_virt_orb - i = list_virt(i0) - iqis(i) += mo_coef_transp(i,r) * iqrs(i,r) - iqri(i) += mo_coef_transp(i,r) * iqsr(i,r) - enddo - enddo - do i0=1,n_virt_orb - i= list_virt(i0) - !DIR$ VECTOR ALIGNED - do j0=1,n_virt_orb - j = list_virt(j0) - c = mo_coef_transp(j,q)*mo_coef_transp(j,s) - mo_bielec_integral_vv_from_ao(j,i) += c * iqis(i) - mo_bielec_integral_vv_exchange_from_ao(j,i) += c * iqri(i) - enddo - enddo - - enddo - enddo - !$OMP END DO NOWAIT - deallocate(iqrs,iqsr,int_value,int_idx) - !$OMP END PARALLEL - - mo_bielec_integral_vv_anti_from_ao = mo_bielec_integral_vv_from_ao - mo_bielec_integral_vv_exchange_from_ao - ! print*, '**********' - ! do i0 =1, n_virt_orb - ! i = list_virt(i0) - ! print*, mo_bielec_integral_vv_from_ao(i,i) - ! enddo - ! print*, '**********' - - -!end -END_PROVIDER - - - BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj, (mo_tot_num_align,mo_tot_num) ] -&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_exchange, (mo_tot_num_align,mo_tot_num) ] -&BEGIN_PROVIDER [ double precision, mo_bielec_integral_jj_anti, (mo_tot_num_align,mo_tot_num) ] - implicit none - BEGIN_DOC - ! mo_bielec_integral_jj(i,j) = J_ij - ! mo_bielec_integral_jj_exchange(i,j) = K_ij - ! mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij - END_DOC - - integer :: i,j - double precision :: get_mo_bielec_integral - - PROVIDE mo_bielec_integrals_in_map - mo_bielec_integral_jj = 0.d0 - mo_bielec_integral_jj_exchange = 0.d0 - - do j=1,mo_tot_num - do i=1,mo_tot_num - mo_bielec_integral_jj(i,j) = get_mo_bielec_integral(i,j,i,j,mo_integrals_map) - mo_bielec_integral_jj_exchange(i,j) = get_mo_bielec_integral(i,j,j,i,mo_integrals_map) - mo_bielec_integral_jj_anti(i,j) = mo_bielec_integral_jj(i,j) - mo_bielec_integral_jj_exchange(i,j) - enddo - enddo - -END_PROVIDER - - -subroutine clear_mo_map - implicit none - BEGIN_DOC - ! Frees the memory of the MO map - END_DOC - call map_deinit(mo_integrals_map) - FREE mo_integrals_map mo_bielec_integral_jj mo_bielec_integral_jj_anti - FREE mo_bielec_integral_jj_exchange mo_bielec_integrals_in_map - - -end - -subroutine provide_all_mo_integrals - implicit none - provide mo_integrals_map mo_bielec_integral_jj mo_bielec_integral_jj_anti - provide mo_bielec_integral_jj_exchange mo_bielec_integrals_in_map - -end diff --git a/plugins/Integrals_erf/mo_bi_integrals_erf.irp.f b/plugins/Integrals_erf/mo_bi_integrals_erf.irp.f index ecb55757..b0c954c1 100644 --- a/plugins/Integrals_erf/mo_bi_integrals_erf.irp.f +++ b/plugins/Integrals_erf/mo_bi_integrals_erf.irp.f @@ -587,8 +587,8 @@ END_PROVIDER do j=1,mo_tot_num do i=1,mo_tot_num - mo_bielec_integral_erf_jj(i,j) = get_mo_bielec_integral_erf(i,j,i,j,mo_integrals_map) - mo_bielec_integral_erf_jj_exchange(i,j) = get_mo_bielec_integral_erf(i,j,j,i,mo_integrals_map) + mo_bielec_integral_erf_jj(i,j) = get_mo_bielec_integral_erf(i,j,i,j,mo_integrals_erf_map) + mo_bielec_integral_erf_jj_exchange(i,j) = get_mo_bielec_integral_erf(i,j,j,i,mo_integrals_erf_map) mo_bielec_integral_erf_jj_anti(i,j) = mo_bielec_integral_erf_jj(i,j) - mo_bielec_integral_erf_jj_exchange(i,j) enddo enddo diff --git a/plugins/Integrals_erf/providers_ao_standard.irp.f b/plugins/Integrals_erf/providers_ao_standard.irp.f deleted file mode 100644 index 973c0e58..00000000 --- a/plugins/Integrals_erf/providers_ao_standard.irp.f +++ /dev/null @@ -1,116 +0,0 @@ - -BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ] - implicit none - use f77_zmq - use map_module - BEGIN_DOC - ! Map of Atomic integrals - ! i(r1) j(r2) 1/r12 k(r1) l(r2) - END_DOC - - integer :: i,j,k,l - double precision :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2 - double precision :: integral, wall_0 - include 'Utils/constants.include.F' - - ! For integrals file - integer(key_kind),allocatable :: buffer_i(:) - integer,parameter :: size_buffer = 1024*64 - real(integral_kind),allocatable :: buffer_value(:) - - integer :: n_integrals, rc - integer :: kk, m, j1, i1, lmax - character*(64) :: fmt - - integral = ao_bielec_integral(1,1,1,1) - - real :: map_mb - PROVIDE read_ao_integrals disk_access_ao_integrals - if (read_ao_integrals) then - print*,'Reading the AO integrals' - call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) - print*, 'AO integrals provided' - ao_bielec_integrals_in_map = .True. - return - endif - - print*, 'Providing the AO integrals' - call wall_time(wall_0) - call wall_time(wall_1) - call cpu_time(cpu_1) - - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals') - - character(len=:), allocatable :: task - allocate(character(len=ao_num*12) :: task) - write(fmt,*) '(', ao_num, '(I5,X,I5,''|''))' - do l=1,ao_num - write(task,fmt) (i,l, i=1,l) - call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) - enddo - deallocate(task) - - call zmq_set_running(zmq_to_qp_run_socket) - - PROVIDE nproc - !$OMP PARALLEL DEFAULT(private) num_threads(nproc+1) - i = omp_get_thread_num() - if (i==0) then - call ao_bielec_integrals_in_map_collector(i) - else - call ao_bielec_integrals_in_map_slave_inproc(i) - endif - !$OMP END PARALLEL - - call end_parallel_job(zmq_to_qp_run_socket, 'ao_integrals') - - - print*, 'Sorting the map' - call map_sort(ao_integrals_map) - call cpu_time(cpu_2) - call wall_time(wall_2) - integer(map_size_kind) :: get_ao_map_size, ao_map_size - ao_map_size = get_ao_map_size() - - print*, 'AO integrals provided:' - print*, ' Size of AO map : ', map_mb(ao_integrals_map) ,'MB' - print*, ' Number of AO integrals :', ao_map_size - print*, ' cpu time :',cpu_2 - cpu_1, 's' - print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )' - - ao_bielec_integrals_in_map = .True. - - if (write_ao_integrals) then - call ezfio_set_work_empty(.False.) - call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) - call ezfio_set_integrals_erf_disk_access_ao_integrals("Read") - endif - -END_PROVIDER - -BEGIN_PROVIDER [ double precision, ao_bielec_integral_schwartz,(ao_num,ao_num) ] - implicit none - BEGIN_DOC - ! Needed to compute Schwartz inequalities - END_DOC - - integer :: i,k - double precision :: ao_bielec_integral,cpu_1,cpu_2, wall_1, wall_2 - - ao_bielec_integral_schwartz(1,1) = ao_bielec_integral(1,1,1,1) - !$OMP PARALLEL DO PRIVATE(i,k) & - !$OMP DEFAULT(NONE) & - !$OMP SHARED (ao_num,ao_bielec_integral_schwartz) & - !$OMP SCHEDULE(dynamic) - do i=1,ao_num - do k=1,i - ao_bielec_integral_schwartz(i,k) = dsqrt(ao_bielec_integral(i,k,i,k)) - ao_bielec_integral_schwartz(k,i) = ao_bielec_integral_schwartz(i,k) - enddo - enddo - !$OMP END PARALLEL DO - -END_PROVIDER - - diff --git a/plugins/Integrals_erf/qp_ao_ints.irp.f b/plugins/Integrals_erf/qp_ao_erf_ints.irp.f similarity index 65% rename from plugins/Integrals_erf/qp_ao_ints.irp.f rename to plugins/Integrals_erf/qp_ao_erf_ints.irp.f index 93f62a7d..df6d8d16 100644 --- a/plugins/Integrals_erf/qp_ao_ints.irp.f +++ b/plugins/Integrals_erf/qp_ao_erf_ints.irp.f @@ -2,7 +2,7 @@ program qp_ao_ints use omp_lib implicit none BEGIN_DOC -! Increments a running calculation to compute AO integrals +! Increments a running calculation to compute AO integral_erfs END_DOC integer :: i @@ -11,18 +11,18 @@ program qp_ao_ints zmq_context = f77_zmq_ctx_new () ! Set the state of the ZMQ - zmq_state = 'ao_integrals' + zmq_state = 'ao_integral_erfs' ! Provide everything needed - double precision :: integral, ao_bielec_integral - integral = ao_bielec_integral(1,1,1,1) + double precision :: integral_erf, ao_bielec_integral_erf + integral_erf = ao_bielec_integral_erf(1,1,1,1) character*(64) :: state call wait_for_state(zmq_state,state) do while (state /= 'Stopped') !$OMP PARALLEL DEFAULT(PRIVATE) PRIVATE(i) i = omp_get_thread_num() - call ao_bielec_integrals_in_map_slave_tcp(i) + call ao_bielec_integrals_erf_in_map_slave_tcp(i) !$OMP END PARALLEL call wait_for_state(zmq_state,state) enddo diff --git a/plugins/Integrals_erf/read_write.irp.f b/plugins/Integrals_erf/read_write.irp.f index e9fc0f91..12bbf0bc 100644 --- a/plugins/Integrals_erf/read_write.irp.f +++ b/plugins/Integrals_erf/read_write.irp.f @@ -1,51 +1,3 @@ -BEGIN_PROVIDER [ logical, read_ao_integrals ] -&BEGIN_PROVIDER [ logical, read_mo_integrals ] -&BEGIN_PROVIDER [ logical, write_ao_integrals ] -&BEGIN_PROVIDER [ logical, write_mo_integrals ] - - BEGIN_DOC -! One level of abstraction for disk_access_ao_integrals and disk_access_mo_integrals - END_DOC -implicit none - - if (disk_access_ao_integrals.EQ.'Read') then - read_ao_integrals = .True. - write_ao_integrals = .False. - - else if (disk_access_ao_integrals.EQ.'Write') then - read_ao_integrals = .False. - write_ao_integrals = .True. - - else if (disk_access_ao_integrals.EQ.'None') then - read_ao_integrals = .False. - write_ao_integrals = .False. - - else - print *, 'bielec_integrals/disk_access_ao_integrals has a wrong type' - stop 1 - - endif - - if (disk_access_mo_integrals.EQ.'Read') then - read_mo_integrals = .True. - write_mo_integrals = .False. - - else if (disk_access_mo_integrals.EQ.'Write') then - read_mo_integrals = .False. - write_mo_integrals = .True. - - else if (disk_access_mo_integrals.EQ.'None') then - read_mo_integrals = .False. - write_mo_integrals = .False. - - else - print *, 'bielec_integrals/disk_access_mo_integrals has a wrong type' - stop 1 - - endif - -END_PROVIDER - BEGIN_PROVIDER [ logical, read_ao_integrals_erf ] &BEGIN_PROVIDER [ logical, read_mo_integrals_erf ] &BEGIN_PROVIDER [ logical, write_ao_integrals_erf ] diff --git a/plugins/Integrals_erf/test_bitmasks_integrals.irp.f b/plugins/Integrals_erf/test_bitmasks_integrals.irp.f deleted file mode 100644 index d0eba3f7..00000000 --- a/plugins/Integrals_erf/test_bitmasks_integrals.irp.f +++ /dev/null @@ -1,33 +0,0 @@ -program pouet - implicit none - - call routine - -end - -subroutine routine - implicit none - integer(bit_kind) :: mask_ijkl(N_int,4) - integer, allocatable :: list_ijkl(:,:) - integer :: i,j - integer :: n_i,n_j,n_k,n_l - do i = 1,N_int - mask_ijkl(i,1) = inact_bitmask(i,1) - mask_ijkl(i,2) = inact_bitmask(i,1) - mask_ijkl(i,3) = inact_bitmask(i,1) - mask_ijkl(i,4) = inact_bitmask(i,1) - enddo - allocate(list_ijkl(mo_tot_num,4)) - call bitstring_to_list( mask_ijkl(1,1), list_ijkl(1,1), n_i, N_int ) - call bitstring_to_list( mask_ijkl(1,2), list_ijkl(1,2), n_j, N_int ) - call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int ) - call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int ) - print*,'n_i,n_j = ',n_i,n_j - print*,'n_k,n_l = ',n_k,n_l - do i =1, n_i - print*,list_ijkl(i,1), list_ijkl(i,2) - enddo - deallocate(list_ijkl) - - -end diff --git a/plugins/Integrals_restart_DFT/NEEDED_CHILDREN_MODULES b/plugins/Integrals_restart_DFT/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..08317b5e --- /dev/null +++ b/plugins/Integrals_restart_DFT/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Integrals_Monoelec Integrals_erf Determinants DFT_Utils diff --git a/plugins/Integrals_restart_DFT/README.rst b/plugins/Integrals_restart_DFT/README.rst new file mode 100644 index 00000000..589e0a00 --- /dev/null +++ b/plugins/Integrals_restart_DFT/README.rst @@ -0,0 +1,12 @@ +============== +core_integrals +============== + +Needed Modules +============== +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. +Documentation +============= +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. diff --git a/plugins/Integrals_restart_DFT/short_range_coulomb.irp.f b/plugins/Integrals_restart_DFT/short_range_coulomb.irp.f new file mode 100644 index 00000000..aeb2589c --- /dev/null +++ b/plugins/Integrals_restart_DFT/short_range_coulomb.irp.f @@ -0,0 +1,79 @@ +BEGIN_PROVIDER [double precision, density_matrix_read, (mo_tot_num, mo_tot_num)] + implicit none + integer :: i,j,k,l + logical :: exists + call ezfio_has_determinants_density_matrix_mo_disk(exists) + if(exists)then + print*, 'reading the density matrix from input' + call ezfio_get_determinants_density_matrix_mo_disk(exists) + print*, 'reading done' + else + print*, 'no density matrix found in EZFIO file ...' + print*, 'stopping ..' + stop + endif + +END_PROVIDER + + +BEGIN_PROVIDER [double precision, effective_short_range_operator, (mo_tot_num,mo_tot_num)] + implicit none + integer :: i,j,k,l,m,n + double precision :: get_mo_bielec_integral,get_mo_bielec_integral_erf + double precision :: integral, integral_erf + effective_short_range_operator = 0.d0 + do i = 1, mo_tot_num + do j = 1, mo_tot_num + if(dabs(one_body_dm_mo(i,j)).le.1.d-10)cycle + do k = 1, mo_tot_num + do l = 1, mo_tot_num + integral = get_mo_bielec_integral(i,k,j,l,mo_integrals_map) +! integral_erf = get_mo_bielec_integral_erf(i,k,j,l,mo_integrals_erf_map) + effective_short_range_operator(l,k) += one_body_dm_mo(i,j) * integral + enddo + enddo + enddo + enddo +END_PROVIDER + + +BEGIN_PROVIDER [double precision, effective_one_e_potential, (mo_tot_num_align, mo_tot_num,N_states)] + implicit none + integer :: i,j,i_state + effective_one_e_potential = 0.d0 + do i_state = 1, N_states + do i = 1, mo_tot_num + do j = 1, mo_tot_num + effective_one_e_potential(i,j,i_state) = effective_short_range_operator(i,j) + mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j) & + + 0.5d0 * (lda_ex_potential_alpha_ao(i,j,i_state) + lda_ex_potential_beta_ao(i,j,i_state)) + enddo + enddo + enddo + +END_PROVIDER + +subroutine save_one_e_effective_potential + implicit none + double precision, allocatable :: tmp(:,:) + allocate(tmp(size(effective_one_e_potential,1),size(effective_one_e_potential,2))) + integer :: i,j + do i = 1, mo_tot_num + do j = 1, mo_tot_num + tmp(i,j) = effective_one_e_potential(i,j,1) + enddo + enddo + call write_one_e_integrals('mo_one_integral', tmp, & + size(tmp,1), size(tmp,2)) + call ezfio_set_integrals_monoelec_disk_access_only_mo_one_integrals("Read") + deallocate(tmp) + +end + +subroutine save_erf_bi_elec_integrals + implicit none + integer :: i,j,k,l + PROVIDE mo_bielec_integrals_erf_in_map + call ezfio_set_work_empty(.False.) + call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_erf_map) + call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read") +end diff --git a/plugins/Integrals_restart_DFT/write_integrals_restart_dft.irp.f b/plugins/Integrals_restart_DFT/write_integrals_restart_dft.irp.f new file mode 100644 index 00000000..d89b965d --- /dev/null +++ b/plugins/Integrals_restart_DFT/write_integrals_restart_dft.irp.f @@ -0,0 +1,18 @@ +program write_integrals + implicit none + read_wf = .true. + touch read_wf + disk_access_only_mo_one_integrals = "None" + touch disk_access_only_mo_one_integrals + disk_access_mo_integrals = "None" + touch disk_access_mo_integrals + call routine + +end + +subroutine routine + implicit none + call save_one_e_effective_potential + call save_erf_bi_elec_integrals + +end diff --git a/plugins/Slater_rules_DFT/NEEDED_CHILDREN_MODULES b/plugins/Slater_rules_DFT/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..994f4bf6 --- /dev/null +++ b/plugins/Slater_rules_DFT/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Determinants Integrals_restart_DFT Davidson diff --git a/plugins/Slater_rules_DFT/README.rst b/plugins/Slater_rules_DFT/README.rst new file mode 100644 index 00000000..f492095e --- /dev/null +++ b/plugins/Slater_rules_DFT/README.rst @@ -0,0 +1,12 @@ +================ +Slater_rules_DFT +================ + +Needed Modules +============== +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. +Documentation +============= +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. diff --git a/plugins/Slater_rules_DFT/Slater_rules_DFT.main.irp.f b/plugins/Slater_rules_DFT/Slater_rules_DFT.main.irp.f new file mode 100644 index 00000000..3d99e376 --- /dev/null +++ b/plugins/Slater_rules_DFT/Slater_rules_DFT.main.irp.f @@ -0,0 +1,38 @@ +program Slater_rules_DFT + implicit none + BEGIN_DOC +! TODO + END_DOC + print *, ' _/ ' + print *, ' -:\_?, _Jm####La ' + print *, 'J"(:" > _]#AZ#Z#UUZ##, ' + print *, '_,::./ %(|i%12XmX1*1XL _?, ' + print *, ' \..\ _\(vmWQwodY+ia%lnL _",/ ( ' + print *, ' .:< ]J=mQD?WXn|,)nr" ' + print *, ' 4XZ#Xov1v}=)vnXAX1nnv;1n" ' + print *, ' ]XX#ZXoovvvivnnnlvvo2*i7 ' + print *, ' "23Z#1S2oo2XXSnnnoSo2>v" ' + print *, ' miX#L -~`""!!1}oSoe|i7 ' + print *, ' 4cn#m, v221=|v[ ' + print *, ' ]hI3Zma,;..__wXSe=+vo ' + print *, ' ]Zov*XSUXXZXZXSe||vo2 ' + print *, ' ]Z#>=|< ' + print *, ' -ziiiii||||||+||==+> ' + print *, ' -%|+++||=|=+|=|==/ ' + print *, ' -a>====+|====-:- ' + print *, ' "~,- -- /- ' + print *, ' -. )> ' + print *, ' .~ +- ' + print *, ' . .... : . ' + print *, ' -------~ ' + print *, '' +end diff --git a/plugins/Slater_rules_DFT/energy.irp.f b/plugins/Slater_rules_DFT/energy.irp.f new file mode 100644 index 00000000..7734d73e --- /dev/null +++ b/plugins/Slater_rules_DFT/energy.irp.f @@ -0,0 +1,7 @@ +! BEGIN_PROVIDER [double precision, energy_total] +!&BEGIN_PROVIDER [double precision, energy_one_electron] +!&BEGIN_PROVIDER [double precision, energy_hartree] +!&BEGIN_PROVIDER [double precision, energy] +! implicit none +! +!END_PROVIDER diff --git a/plugins/Slater_rules_DFT/slater_rules_erf.irp.f b/plugins/Slater_rules_DFT/slater_rules_erf.irp.f new file mode 100644 index 00000000..64d5d217 --- /dev/null +++ b/plugins/Slater_rules_DFT/slater_rules_erf.irp.f @@ -0,0 +1,445 @@ + +subroutine i_H_j_erf(key_i,key_j,Nint,hij) + use bitmasks + implicit none + BEGIN_DOC + ! Returns where i and j are determinants + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) + double precision, intent(out) :: hij + + integer :: exc(0:2,2,2) + integer :: degree + double precision :: get_mo_bielec_integral_erf + integer :: m,n,p,q + integer :: i,j,k + integer :: occ(Nint*bit_kind_size,2) + double precision :: diag_H_mat_elem_erf, phase,phase_2 + integer :: n_occ_ab(2) + PROVIDE mo_bielec_integrals_erf_in_map mo_integrals_erf_map big_array_exchange_integrals_erf + + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num) + ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num) + ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num) + ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num) + + hij = 0.d0 + !DIR$ FORCEINLINE + call get_excitation_degree(key_i,key_j,degree,Nint) + integer :: spin + select case (degree) + case (2) + call get_double_excitation(key_i,key_j,exc,phase,Nint) + if (exc(0,1,1) == 1) then + ! Mono alpha, mono beta + if(exc(1,1,1) == exc(1,2,2) )then + hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1)) + else if (exc(1,2,1) ==exc(1,1,2))then + hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2)) + else + hij = phase*get_mo_bielec_integral_erf( & + exc(1,1,1), & + exc(1,1,2), & + exc(1,2,1), & + exc(1,2,2) ,mo_integrals_erf_map) + endif + else if (exc(0,1,1) == 2) then + ! Double alpha + hij = phase*(get_mo_bielec_integral_erf( & + exc(1,1,1), & + exc(2,1,1), & + exc(1,2,1), & + exc(2,2,1) ,mo_integrals_erf_map) - & + get_mo_bielec_integral_erf( & + exc(1,1,1), & + exc(2,1,1), & + exc(2,2,1), & + exc(1,2,1) ,mo_integrals_erf_map) ) + else if (exc(0,1,2) == 2) then + ! Double beta + hij = phase*(get_mo_bielec_integral_erf( & + exc(1,1,2), & + exc(2,1,2), & + exc(1,2,2), & + exc(2,2,2) ,mo_integrals_erf_map) - & + get_mo_bielec_integral_erf( & + exc(1,1,2), & + exc(2,1,2), & + exc(2,2,2), & + exc(1,2,2) ,mo_integrals_erf_map) ) + endif + case (1) + call get_mono_excitation(key_i,key_j,exc,phase,Nint) + !DIR$ FORCEINLINE + call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) + if (exc(0,1,1) == 1) then + ! Mono alpha + m = exc(1,1,1) + p = exc(1,2,1) + spin = 1 + do i = 1, n_occ_ab(1) + hij += -big_array_exchange_integrals_erf(occ(i,1),m,p) + big_array_coulomb_integrals_erf(occ(i,1),m,p) + enddo + do i = 1, n_occ_ab(2) + hij += big_array_coulomb_integrals_erf(occ(i,2),m,p) + enddo + else + ! Mono beta + m = exc(1,1,2) + p = exc(1,2,2) + spin = 2 + do i = 1, n_occ_ab(2) + hij += -big_array_exchange_integrals_erf(occ(i,2),m,p) + big_array_coulomb_integrals_erf(occ(i,2),m,p) + enddo + do i = 1, n_occ_ab(1) + hij += big_array_coulomb_integrals_erf(occ(i,1),m,p) + enddo + endif + hij = hij + mo_nucl_elec_integral(m,p) + mo_kinetic_integral(m,p) + hij = hij * phase + case (0) + hij = diag_H_mat_elem_erf(key_i,Nint) + end select +end + +double precision function diag_H_mat_elem_erf(key_i,Nint) + implicit none + integer(bit_kind), intent(in) :: key_i(N_int,2) + integer, intent(in) :: Nint + integer :: i,j + integer :: occ(Nint*bit_kind_size,2) + integer :: n_occ_ab(2) + call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) + diag_H_mat_elem_erf = 0.d0 + ! alpha - alpha + do i = 1, n_occ_ab(1) + diag_H_mat_elem_erf += mo_nucl_elec_integral(occ(i,1),mo_nucl_elec_integral(i,1)) + do j = i+1, n_occ_ab(1) + diag_H_mat_elem_erf += mo_bielec_integral_erf_jj_anti(occ(i,1),occ(j,1)) + enddo + enddo + + ! beta - beta + do i = 1, n_occ_ab(2) + diag_H_mat_elem_erf += mo_nucl_elec_integral(occ(i,2),mo_nucl_elec_integral(i,2)) + do j = i+1, n_occ_ab(2) + diag_H_mat_elem_erf += mo_bielec_integral_erf_jj_anti(occ(i,2),occ(j,2)) + enddo + enddo + + ! alpha - beta + do i = 1, n_occ_ab(1) + do j = 1, n_occ_ab(2) + diag_H_mat_elem_erf += mo_bielec_integral_erf_jj(occ(i,1),occ(j,2)) + enddo + enddo + +end + + + +subroutine i_H_j_erf_and_short_coulomb(key_i,key_j,Nint,hij) + use bitmasks + implicit none + BEGIN_DOC + ! Returns where i and j are determinants + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) + double precision, intent(out) :: hij + + integer :: exc(0:2,2,2) + integer :: degree + double precision :: get_mo_bielec_integral_erf + integer :: m,n,p,q + integer :: i,j,k + integer :: occ(Nint*bit_kind_size,2) + double precision :: diag_H_mat_elem_erf, phase,phase_2 + integer :: n_occ_ab(2) + PROVIDE mo_bielec_integrals_erf_in_map mo_integrals_erf_map big_array_exchange_integrals_erf + + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num) + ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num) + ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num) + ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num) + + hij = 0.d0 + !DIR$ FORCEINLINE + call get_excitation_degree(key_i,key_j,degree,Nint) + integer :: spin + select case (degree) + case (2) + call get_double_excitation(key_i,key_j,exc,phase,Nint) + if (exc(0,1,1) == 1) then + ! Mono alpha, mono beta + if(exc(1,1,1) == exc(1,2,2) )then + hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1)) + else if (exc(1,2,1) ==exc(1,1,2))then + hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2)) + else + hij = phase*get_mo_bielec_integral_erf( & + exc(1,1,1), & + exc(1,1,2), & + exc(1,2,1), & + exc(1,2,2) ,mo_integrals_erf_map) + endif + else if (exc(0,1,1) == 2) then + ! Double alpha + hij = phase*(get_mo_bielec_integral_erf( & + exc(1,1,1), & + exc(2,1,1), & + exc(1,2,1), & + exc(2,2,1) ,mo_integrals_erf_map) - & + get_mo_bielec_integral_erf( & + exc(1,1,1), & + exc(2,1,1), & + exc(2,2,1), & + exc(1,2,1) ,mo_integrals_erf_map) ) + else if (exc(0,1,2) == 2) then + ! Double beta + hij = phase*(get_mo_bielec_integral_erf( & + exc(1,1,2), & + exc(2,1,2), & + exc(1,2,2), & + exc(2,2,2) ,mo_integrals_erf_map) - & + get_mo_bielec_integral_erf( & + exc(1,1,2), & + exc(2,1,2), & + exc(2,2,2), & + exc(1,2,2) ,mo_integrals_erf_map) ) + endif + case (1) + call get_mono_excitation(key_i,key_j,exc,phase,Nint) + !DIR$ FORCEINLINE + call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) + if (exc(0,1,1) == 1) then + ! Mono alpha + m = exc(1,1,1) + p = exc(1,2,1) + spin = 1 + do i = 1, n_occ_ab(1) + hij += -big_array_exchange_integrals_erf(occ(i,1),m,p) + big_array_coulomb_integrals_erf(occ(i,1),m,p) + enddo + do i = 1, n_occ_ab(2) + hij += big_array_coulomb_integrals_erf(occ(i,2),m,p) + enddo + else + ! Mono beta + m = exc(1,1,2) + p = exc(1,2,2) + spin = 2 + do i = 1, n_occ_ab(2) + hij += -big_array_exchange_integrals_erf(occ(i,2),m,p) + big_array_coulomb_integrals_erf(occ(i,2),m,p) + enddo + do i = 1, n_occ_ab(1) + hij += big_array_coulomb_integrals_erf(occ(i,1),m,p) + enddo + endif + hij = hij + mo_nucl_elec_integral(m,p) + mo_kinetic_integral(m,p) + effective_short_range_operator(m,p) + hij = hij * phase + case (0) + hij = diag_H_mat_elem_erf(key_i,Nint) + end select +end + +double precision function diag_H_mat_elem_erf_and_short_coulomb(key_i,Nint) + implicit none + integer(bit_kind), intent(in) :: key_i(N_int,2) + integer, intent(in) :: Nint + integer :: i,j + integer :: occ(Nint*bit_kind_size,2) + integer :: n_occ_ab(2) + + call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) + diag_H_mat_elem_erf_and_short_coulomb = 0.d0 + ! alpha - alpha + do i = 1, n_occ_ab(1) + diag_H_mat_elem_erf_and_short_coulomb += mo_nucl_elec_integral(occ(i,1),mo_nucl_elec_integral(i,1)) + mo_kinetic_integral(occ(i,1),mo_nucl_elec_integral(i,1)) & + + effective_short_range_operator(occ(i,1),occ(i,1)) + do j = i+1, n_occ_ab(1) + diag_H_mat_elem_erf_and_short_coulomb += mo_bielec_integral_erf_jj_anti(occ(i,1),occ(j,1)) + enddo + enddo + + ! beta - beta + do i = 1, n_occ_ab(2) + diag_H_mat_elem_erf_and_short_coulomb += mo_nucl_elec_integral(occ(i,2),mo_nucl_elec_integral(i,2)) + mo_kinetic_integral(occ(i,2),mo_nucl_elec_integral(i,2)) & + + effective_short_range_operator(occ(i,2),occ(i,2)) + do j = i+1, n_occ_ab(2) + diag_H_mat_elem_erf_and_short_coulomb += mo_bielec_integral_erf_jj_anti(occ(i,2),occ(j,2)) + enddo + enddo + + ! alpha - beta + do i = 1, n_occ_ab(1) + do j = 1, n_occ_ab(2) + diag_H_mat_elem_erf_and_short_coulomb += mo_bielec_integral_erf_jj(occ(i,1),occ(j,2)) + enddo + enddo + +end + + +subroutine i_H_j_erf_component(key_i,key_j,Nint,hij_core,hij_hartree,hij_erf,hij_total) + use bitmasks + implicit none + BEGIN_DOC + ! Returns where i and j are determinants + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) + double precision, intent(out) :: hij_core + double precision, intent(out) :: hij_hartree + double precision, intent(out) :: hij_erf + double precision, intent(out) :: hij_total + + integer :: exc(0:2,2,2) + integer :: degree + double precision :: get_mo_bielec_integral_erf + integer :: m,n,p,q + integer :: i,j,k + integer :: occ(Nint*bit_kind_size,2) + double precision :: diag_H_mat_elem_erf, phase,phase_2 + integer :: n_occ_ab(2) + PROVIDE mo_bielec_integrals_erf_in_map mo_integrals_erf_map big_array_exchange_integrals_erf + + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num) + ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num) + ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num) + ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num) + + hij_core = 0.d0 + hij_hartree = 0.d0 + hij_erf = 0.d0 + + !DIR$ FORCEINLINE + call get_excitation_degree(key_i,key_j,degree,Nint) + integer :: spin + select case (degree) + case (2) + call get_double_excitation(key_i,key_j,exc,phase,Nint) + if (exc(0,1,1) == 1) then + ! Mono alpha, mono beta + if(exc(1,1,1) == exc(1,2,2) )then + hij_erf = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1)) + else if (exc(1,2,1) ==exc(1,1,2))then + hij_erf = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2)) + else + hij_erf = phase*get_mo_bielec_integral_erf( & + exc(1,1,1), & + exc(1,1,2), & + exc(1,2,1), & + exc(1,2,2) ,mo_integrals_erf_map) + endif + else if (exc(0,1,1) == 2) then + ! Double alpha + hij_erf = phase*(get_mo_bielec_integral_erf( & + exc(1,1,1), & + exc(2,1,1), & + exc(1,2,1), & + exc(2,2,1) ,mo_integrals_erf_map) - & + get_mo_bielec_integral_erf( & + exc(1,1,1), & + exc(2,1,1), & + exc(2,2,1), & + exc(1,2,1) ,mo_integrals_erf_map) ) + else if (exc(0,1,2) == 2) then + ! Double beta + hij_erf = phase*(get_mo_bielec_integral_erf( & + exc(1,1,2), & + exc(2,1,2), & + exc(1,2,2), & + exc(2,2,2) ,mo_integrals_erf_map) - & + get_mo_bielec_integral_erf( & + exc(1,1,2), & + exc(2,1,2), & + exc(2,2,2), & + exc(1,2,2) ,mo_integrals_erf_map) ) + endif + case (1) + call get_mono_excitation(key_i,key_j,exc,phase,Nint) + !DIR$ FORCEINLINE + call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) + if (exc(0,1,1) == 1) then + ! Mono alpha + m = exc(1,1,1) + p = exc(1,2,1) + spin = 1 + do i = 1, n_occ_ab(1) + hij_erf += -big_array_exchange_integrals_erf(occ(i,1),m,p) + big_array_coulomb_integrals_erf(occ(i,1),m,p) + enddo + do i = 1, n_occ_ab(2) + hij_erf += big_array_coulomb_integrals_erf(occ(i,2),m,p) + enddo + else + ! Mono beta + m = exc(1,1,2) + p = exc(1,2,2) + spin = 2 + do i = 1, n_occ_ab(2) + hij_erf += -big_array_exchange_integrals_erf(occ(i,2),m,p) + big_array_coulomb_integrals_erf(occ(i,2),m,p) + enddo + do i = 1, n_occ_ab(1) + hij_erf += big_array_coulomb_integrals_erf(occ(i,1),m,p) + enddo + endif + hij_core = mo_nucl_elec_integral(m,p) + mo_kinetic_integral(m,p) + hij_hartree = effective_short_range_operator(m,p) + hij_total = (hij_erf + hij_core + hij_hartree) * phase + case (0) + call diag_H_mat_elem_erf_component(key_i,hij_core,hij_hartree,hij_erf,hij_total,Nint) + end select +end + +subroutine diag_H_mat_elem_erf_component(key_i,hij_core,hij_hartree,hij_erf,hij_total,Nint) + implicit none + integer(bit_kind), intent(in) :: key_i(N_int,2) + integer, intent(in) :: Nint + double precision, intent(out) :: hij_core + double precision, intent(out) :: hij_hartree + double precision, intent(out) :: hij_erf + double precision, intent(out) :: hij_total + integer :: i,j + integer :: occ(Nint*bit_kind_size,2) + integer :: n_occ_ab(2) + + call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) + hij_core = 0.d0 + hij_hartree = 0.d0 + hij_erf = 0.d0 + ! alpha - alpha + do i = 1, n_occ_ab(1) + hij_core += mo_nucl_elec_integral(occ(i,1),mo_nucl_elec_integral(i,1)) + mo_kinetic_integral(occ(i,1),mo_nucl_elec_integral(i,1)) + hij_hartree += effective_short_range_operator(occ(i,1),occ(i,1)) + do j = i+1, n_occ_ab(1) + hij_erf += mo_bielec_integral_erf_jj_anti(occ(i,1),occ(j,1)) + enddo + enddo + + ! beta - beta + do i = 1, n_occ_ab(2) + hij_core += mo_nucl_elec_integral(occ(i,2),mo_nucl_elec_integral(i,2)) + mo_kinetic_integral(occ(i,2),mo_nucl_elec_integral(i,2)) + hij_hartree += effective_short_range_operator(occ(i,2),occ(i,2)) + do j = i+1, n_occ_ab(2) + hij_erf += mo_bielec_integral_erf_jj_anti(occ(i,2),occ(j,2)) + enddo + enddo + + ! alpha - beta + do i = 1, n_occ_ab(1) + do j = 1, n_occ_ab(2) + hij_erf += mo_bielec_integral_erf_jj(occ(i,1),occ(j,2)) + enddo + enddo + hij_total = hij_erf + hij_hartree + hij_core + +end + + diff --git a/src/Integrals_Monoelec/EZFIO.cfg b/src/Integrals_Monoelec/EZFIO.cfg index 04e49ec1..c8a8eaef 100644 --- a/src/Integrals_Monoelec/EZFIO.cfg +++ b/src/Integrals_Monoelec/EZFIO.cfg @@ -4,6 +4,14 @@ doc: Read/Write MO one-electron integrals from/to disk [ Write | Read | None ] interface: ezfio,provider,ocaml default: None + +[disk_access_only_mo_one_integrals] +type: Disk_access +doc: Read/Write MO for only the total one-electron integrals which can be anything [ Write | Read | None ] +interface: ezfio,provider,ocaml +default: None + + [disk_access_ao_one_integrals] type: Disk_access doc: Read/Write AO one-electron integrals from/to disk [ Write | Read | None ] diff --git a/src/Integrals_Monoelec/mo_mono_ints.irp.f b/src/Integrals_Monoelec/mo_mono_ints.irp.f index 20aae1fd..816dd277 100644 --- a/src/Integrals_Monoelec/mo_mono_ints.irp.f +++ b/src/Integrals_Monoelec/mo_mono_ints.irp.f @@ -6,7 +6,8 @@ BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_to ! sum of the kinetic and nuclear electronic potential END_DOC print*,'Providing the mono electronic integrals' - if (read_mo_one_integrals) then + if (read_only_mo_one_integrals) then + print*, 'Reading the mono electronic integrals from disk' call read_one_e_integrals('mo_one_integral', mo_mono_elec_integral, & size(mo_mono_elec_integral,1), size(mo_mono_elec_integral,2)) print *, 'MO N-e integrals read from disk' @@ -14,7 +15,7 @@ BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_to do j = 1, mo_tot_num do i = 1, mo_tot_num mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + & - mo_kinetic_integral(i,j) + mo_pseudo_integral(i,j) + mo_kinetic_integral(i,j) + mo_pseudo_integral(i,j) enddo enddo endif diff --git a/src/Integrals_Monoelec/read_write.irp.f b/src/Integrals_Monoelec/read_write.irp.f index 697bf356..0e758740 100644 --- a/src/Integrals_Monoelec/read_write.irp.f +++ b/src/Integrals_Monoelec/read_write.irp.f @@ -1,5 +1,6 @@ BEGIN_PROVIDER [ logical, read_ao_one_integrals ] &BEGIN_PROVIDER [ logical, read_mo_one_integrals ] +&BEGIN_PROVIDER [ logical, read_only_mo_one_integrals ] &BEGIN_PROVIDER [ logical, write_ao_one_integrals ] &BEGIN_PROVIDER [ logical, write_mo_one_integrals ] @@ -21,10 +22,14 @@ write_ao_one_integrals = .False. else - print *, 'bielec_integrals/disk_access_ao_integrals has a wrong type' + print *, 'monoelec_integrals/disk_access_ao_integrals has a wrong type' stop 1 endif + + if (disk_access_only_mo_one_integrals.EQ.'Read')then + read_only_mo_one_integrals = .True. + endif if (disk_access_mo_one_integrals.EQ.'Read') then read_mo_one_integrals = .True. @@ -39,7 +44,7 @@ write_mo_one_integrals = .False. else - print *, 'bielec_integrals/disk_access_mo_integrals has a wrong type' + print *, 'monoelec_integrals/disk_access_mo_integrals has a wrong type' stop 1 endif From a2750bb55cf51e8ab382446b490430740fce6e34 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 20 Apr 2017 08:48:06 +0200 Subject: [PATCH 61/64] Revert "merge with main branch" --- README.md | 10 +- config/gfortran.cfg | 4 +- config/gfortran_avx.cfg | 4 +- config/gfortran_debug.cfg | 2 +- config/ifort.cfg | 2 +- configure | 2 +- ocaml/Basis.ml | 14 +- ocaml/Basis.mli | 2 +- ocaml/Input_determinants_by_hand.ml | 86 +- ocaml/Makefile | 1 - ocaml/Message.ml | 175 +- ocaml/Message_lexer.mll | 265 - ocaml/Symmetry.ml | 2 +- ocaml/TaskServer.ml | 111 +- ocaml/qp_create_ezfio_from_xyz.ml | 51 +- ocaml/qptypes_generator.ml | 8 +- plugins/CAS_SD_ZMQ/EZFIO.cfg | 9 +- plugins/CAS_SD_ZMQ/cassd_zmq.irp.f | 121 + plugins/CAS_SD_ZMQ/ezfio_interface.irp.f | 4 + plugins/CAS_SD_ZMQ/run_selection_slave.irp.f | 14 +- plugins/CAS_SD_ZMQ/selection.irp.f | 2543 +++--- .../CAS_SD_ZMQ/target_pt2_ratio_cassd.irp.f | 109 - plugins/DDCI_selected/NEEDED_CHILDREN_MODULES | 2 +- plugins/DDCI_selected/ddci.irp.f | 2 +- plugins/DFT_Utils/EZFIO.cfg | 4 + plugins/DFT_Utils/angular.f | 6951 ----------------- plugins/DFT_Utils/functional.irp.f | 54 - plugins/DFT_Utils/grid_density.irp.f | 119 +- plugins/DFT_Utils/integration_3d.irp.f | 9 +- plugins/DFT_Utils/integration_radial.irp.f | 11 +- .../test_integration_3d_density.irp.f | 54 - plugins/FCIdump/NEEDED_CHILDREN_MODULES | 2 +- plugins/FCIdump/fcidump.irp.f | 48 +- plugins/FOBOCI/NEEDED_CHILDREN_MODULES | 2 +- plugins/FOBOCI/SC2_1h1p.irp.f | 2 +- plugins/FOBOCI/all_singles.irp.f | 1 - plugins/FOBOCI/create_1h_or_1p.irp.f | 133 +- plugins/FOBOCI/density.irp.f | 16 - plugins/FOBOCI/density_matrix.irp.f | 44 +- plugins/FOBOCI/dress_simple.irp.f | 59 +- plugins/FOBOCI/fobo_scf.irp.f | 7 +- .../foboci_lmct_mlct_threshold_old.irp.f | 23 +- plugins/FOBOCI/generators_restart_save.irp.f | 35 +- plugins/FOBOCI/routines_foboci.irp.f | 162 +- plugins/FOBOCI/track_orb.irp.f | 57 - plugins/Full_CI/H_apply.irp.f | 5 + plugins/Full_CI/NEEDED_CHILDREN_MODULES | 2 +- plugins/Full_CI_ZMQ/energy.irp.f | 16 +- plugins/Full_CI_ZMQ/fci_zmq.irp.f | 137 +- plugins/Full_CI_ZMQ/pt2_slave.irp.f | 70 - plugins/Full_CI_ZMQ/pt2_stoch.irp.f | 38 - plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f | 579 -- plugins/Full_CI_ZMQ/run_pt2_slave.irp.f | 172 - plugins/Full_CI_ZMQ/run_selection_slave.irp.f | 15 +- plugins/Full_CI_ZMQ/selection.irp.f | 1692 +--- plugins/Full_CI_ZMQ/selection_buffer.irp.f | 26 +- .../selection_davidson_slave.irp.f | 59 +- plugins/Full_CI_ZMQ/selection_slave.irp.f | 24 +- plugins/Full_CI_ZMQ/selection_types.f90 | 6 +- .../Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f | 109 - plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f | 95 - plugins/Full_CI_ZMQ/zmq_selection.irp.f | 127 - .../Generators_CAS/Generators_full/.gitignore | 25 - .../Generators_full/NEEDED_CHILDREN_MODULES | 1 - .../Generators_CAS/Generators_full/README.rst | 61 - .../Generators_full/generators.irp.f | 75 - .../Generators_full/tree_dependency.png | Bin 82663 -> 0 bytes plugins/Generators_CAS/generators.irp.f | 16 +- plugins/Hartree_Fock/localize_mos.irp.f | 75 - plugins/Integrals_erf/EZFIO.cfg | 34 - plugins/Integrals_erf/NEEDED_CHILDREN_MODULES | 1 - .../Integrals_erf/ao_bi_integrals_erf.irp.f | 570 -- ...ao_bielec_integrals_erf_in_map_slave.irp.f | 175 - .../Integrals_erf/integrals_3_index_erf.irp.f | 22 - plugins/Integrals_erf/map_integrals_erf.irp.f | 626 -- .../Integrals_erf/mo_bi_integrals_erf.irp.f | 616 -- plugins/Integrals_erf/providers_ao_erf.irp.f | 119 - plugins/Integrals_erf/qp_ao_erf_ints.irp.f | 32 - plugins/Integrals_erf/read_write.irp.f | 47 - .../NEEDED_CHILDREN_MODULES | 1 - plugins/Integrals_restart_DFT/README.rst | 12 - .../short_range_coulomb.irp.f | 79 - .../write_integrals_restart_dft.irp.f | 18 - plugins/Kohn_Sham/EZFIO.cfg | 54 - plugins/Kohn_Sham/Fock_matrix.irp.f | 468 -- plugins/Kohn_Sham/HF_density_matrix_ao.irp.f | 41 - plugins/Kohn_Sham/KS_SCF.irp.f | 54 - plugins/Kohn_Sham/NEEDED_CHILDREN_MODULES | 1 - plugins/Kohn_Sham/damping_SCF.irp.f | 132 - plugins/Kohn_Sham/diagonalize_fock.irp.f | 119 - plugins/Kohn_Sham/potential_functional.irp.f | 31 - plugins/MRCC_Utils/H_apply.irp.f | 2 +- plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES | 2 +- plugins/MRCC_Utils/amplitudes.irp.f | 78 +- plugins/MRCC_Utils/davidson.irp.f | 71 +- plugins/MRCC_Utils/mrcc_utils.irp.f | 374 +- plugins/MRPT/MRPT_Utils.main.irp.f | 46 +- plugins/MRPT/NEEDED_CHILDREN_MODULES | 2 +- plugins/MRPT/print_1h2p.irp.f | 75 +- plugins/MRPT_Utils/EZFIO.cfg | 7 - plugins/MRPT_Utils/H_apply.irp.f | 8 - plugins/MRPT_Utils/MRMP2_density.irp.f | 46 - plugins/MRPT_Utils/density_matrix_based.irp.f | 193 - plugins/MRPT_Utils/energies_cas.irp.f | 786 +- plugins/MRPT_Utils/excitations_cas.irp.f | 299 +- plugins/MRPT_Utils/ezfio_interface.irp.f | 23 + plugins/MRPT_Utils/fock_like_operators.irp.f | 2 +- plugins/MRPT_Utils/mrpt_dress.irp.f | 119 +- plugins/MRPT_Utils/mrpt_utils.irp.f | 213 +- plugins/MRPT_Utils/new_way.irp.f | 315 +- .../new_way_second_order_coef.irp.f | 15 +- plugins/MRPT_Utils/psi_active_prov.irp.f | 11 +- plugins/MRPT_Utils/second_order_new.irp.f | 8 +- plugins/MRPT_Utils/second_order_new_2p.irp.f | 4 +- plugins/Perturbation/NEEDED_CHILDREN_MODULES | 2 +- plugins/Perturbation/pt2_equations.irp.f | 30 + .../pt2_new.irp.f | 0 plugins/Properties/delta_rho.irp.f | 2 +- plugins/Properties/hyperfine_constants.irp.f | 2 +- plugins/Properties/mulliken.irp.f | 4 +- plugins/Psiref_CAS/psi_ref.irp.f | 55 - plugins/Psiref_Utils/psi_ref_utils.irp.f | 3 +- plugins/Psiref_threshold/psi_ref.irp.f | 71 +- plugins/SCF_density/.gitignore | 25 - plugins/SCF_density/EZFIO.cfg | 35 - plugins/SCF_density/Fock_matrix.irp.f | 437 -- .../SCF_density/HF_density_matrix_ao.irp.f | 66 - plugins/SCF_density/NEEDED_CHILDREN_MODULES | 1 - plugins/SCF_density/README.rst | 175 - plugins/SCF_density/damping_SCF.irp.f | 132 - plugins/SCF_density/diagonalize_fock.irp.f | 124 - plugins/SCF_density/huckel.irp.f | 32 - .../Slater_rules_DFT/NEEDED_CHILDREN_MODULES | 1 - plugins/Slater_rules_DFT/README.rst | 12 - .../Slater_rules_DFT.main.irp.f | 38 - plugins/Slater_rules_DFT/energy.irp.f | 7 - .../Slater_rules_DFT/slater_rules_erf.irp.f | 445 -- plugins/analyze_wf/NEEDED_CHILDREN_MODULES | 1 - plugins/analyze_wf/README.rst | 12 - plugins/analyze_wf/analyze_wf.irp.f | 70 - plugins/analyze_wf/occupation.irp.f | 23 - plugins/core_integrals/.gitignore | 5 - .../core_integrals/NEEDED_CHILDREN_MODULES | 1 - plugins/core_integrals/README.rst | 12 - .../core_integrals/core_integrals.main.irp.f | 7 - plugins/core_integrals/core_quantities.irp.f | 32 - plugins/loc_cele/loc.f | 2 +- plugins/loc_cele/loc_cele.irp.f | 43 +- plugins/loc_cele/loc_exchange_int.irp.f | 27 +- plugins/loc_cele/loc_exchange_int_act.irp.f | 9 +- plugins/mrcc_selected/EZFIO.cfg | 33 - plugins/mrcc_selected/NEEDED_CHILDREN_MODULES | 1 - plugins/mrcc_selected/README.rst | 12 - plugins/mrcc_selected/dressing.irp.f | 80 +- plugins/mrcc_selected/dressing_slave.irp.f | 24 +- plugins/mrcc_selected/ezfio_interface.irp.f | 2 +- plugins/mrcc_selected/mrcc_selected.irp.f | 1 + plugins/mrcc_selected/mrcepa0_general.irp.f | 15 +- plugins/mrcepa0/EZFIO.cfg | 6 - plugins/mrcepa0/NEEDED_CHILDREN_MODULES | 2 +- plugins/mrcepa0/dressing.irp.f | 105 +- plugins/mrcepa0/dressing_slave.irp.f | 28 +- plugins/mrcepa0/mrcc.irp.f | 2 +- plugins/mrsc2_no_amp/NEEDED_CHILDREN_MODULES | 1 - plugins/mrsc2_no_amp/README.rst | 12 - plugins/mrsc2_no_amp/mrsc2_no_amp.irp.f | 129 - plugins/mrsc2_no_amp/sc2_no_amp.irp.f | 14 - promela/integrals.pml | 272 - .../qp_convert_output_to_ezfio.py | 46 +- scripts/ezfio_interface/qp_edit_template | 71 +- scripts/generate_h_apply.py | 6 +- src/AO_Basis/ao_overlap.irp.f | 45 - src/AO_Basis/aos.irp.f | 5 +- src/AO_Basis/aos_value.irp.f | 1 - src/Bitmask/bitmask_cas_routines.irp.f | 21 - src/Bitmask/bitmasks.irp.f | 14 +- src/Davidson/EZFIO.cfg | 6 - src/Davidson/davidson_parallel.irp.f | 235 +- src/Davidson/davidson_slave.irp.f | 6 +- src/Davidson/diagonalization.irp.f | 4 +- src/Davidson/diagonalization_hs2.irp.f | 31 +- ...ze_restart_and_save_all_nstates_diag.irp.f | 16 - ...gonalize_restart_and_save_all_states.irp.f | 2 +- src/Davidson/find_reference.irp.f | 41 - src/Davidson/parameters.irp.f | 5 - src/Davidson/u0Hu0.irp.f | 975 +-- src/Determinants/EZFIO.cfg | 8 +- src/Determinants/Fock_diag.irp.f | 9 - src/Determinants/H_apply.irp.f | 98 +- src/Determinants/H_apply_nozmq.template.f | 2 +- src/Determinants/H_apply_zmq.template.f | 4 +- src/Determinants/density_matrix.irp.f | 244 +- src/Determinants/determinants.irp.f | 4 +- ...gonalize_restart_and_save_two_states.irp.f | 27 + src/Determinants/filter_connected.irp.f | 98 - src/Determinants/occ_pattern.irp.f | 44 +- src/Determinants/print_wf.irp.f | 9 +- src/Determinants/s2.irp.f | 9 +- src/Determinants/slater_rules.irp.f | 603 +- src/Determinants/spindeterminants.irp.f | 859 +- src/Determinants/truncate_wf.irp.f | 46 +- src/Determinants/two_body_dm_map.irp.f | 199 +- ...ul_for_ovb.irp.f => usefull_for_ovb.irp.f} | 9 +- src/Integrals_Bielec/EZFIO.cfg | 1 - src/Integrals_Bielec/ao_bi_integrals.irp.f | 13 +- .../ao_bielec_integrals_in_map_slave.irp.f | 22 +- src/Integrals_Bielec/map_integrals.irp.f | 4 +- src/Integrals_Bielec/mo_bi_integrals.irp.f | 2 - src/Integrals_Monoelec/EZFIO.cfg | 8 - src/Integrals_Monoelec/mo_mono_ints.irp.f | 26 +- src/Integrals_Monoelec/pot_ao_ints.irp.f | 2 +- .../pot_ao_pseudo_ints.irp.f | 29 +- src/Integrals_Monoelec/pseudopot.f90 | 46 +- src/Integrals_Monoelec/read_write.irp.f | 9 +- src/MO_Basis/EZFIO.cfg | 8 +- src/MO_Basis/ao_ortho_canonical.irp.f | 2 +- src/MO_Basis/cholesky_mo.irp.f | 154 +- src/MO_Basis/mos.irp.f | 123 - src/MO_Basis/rotate_mos.irp.f | 8 - src/MO_Basis/utils.irp.f | 16 +- src/Nuclei/nuclei.irp.f | 49 +- src/Utils/LinearAlgebra.irp.f | 14 +- src/Utils/angular_integration.irp.f | 18 +- src/Utils/constants.include.F | 6 - src/Utils/invert.irp.f | 19 - src/Utils/map_functions.irp.f | 23 +- src/Utils/map_module.f90 | 18 +- src/Utils/sort.irp.f | 55 +- src/ZMQ/utils.irp.f | 99 +- tests/bats/cassd.bats | 6 +- tests/bats/fci.bats | 6 +- tests/bats/mrcepa0.bats | 8 +- 232 files changed, 4599 insertions(+), 23391 deletions(-) delete mode 100644 ocaml/Message_lexer.mll create mode 100644 plugins/CAS_SD_ZMQ/ezfio_interface.irp.f delete mode 100644 plugins/CAS_SD_ZMQ/target_pt2_ratio_cassd.irp.f create mode 100644 plugins/DFT_Utils/EZFIO.cfg delete mode 100644 plugins/DFT_Utils/angular.f delete mode 100644 plugins/DFT_Utils/functional.irp.f delete mode 100644 plugins/FOBOCI/density.irp.f delete mode 100644 plugins/FOBOCI/track_orb.irp.f delete mode 100644 plugins/Full_CI_ZMQ/pt2_slave.irp.f delete mode 100644 plugins/Full_CI_ZMQ/pt2_stoch.irp.f delete mode 100644 plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f delete mode 100644 plugins/Full_CI_ZMQ/run_pt2_slave.irp.f delete mode 100644 plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f delete mode 100644 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100644 plugins/MRPT_Utils/density_matrix_based.irp.f create mode 100644 plugins/MRPT_Utils/ezfio_interface.irp.f rename plugins/{MRPT_Utils => Perturbation}/pt2_new.irp.f (100%) delete mode 100644 plugins/SCF_density/.gitignore delete mode 100644 plugins/SCF_density/EZFIO.cfg delete mode 100644 plugins/SCF_density/Fock_matrix.irp.f delete mode 100644 plugins/SCF_density/HF_density_matrix_ao.irp.f delete mode 100644 plugins/SCF_density/NEEDED_CHILDREN_MODULES delete mode 100644 plugins/SCF_density/README.rst delete mode 100644 plugins/SCF_density/damping_SCF.irp.f delete mode 100644 plugins/SCF_density/diagonalize_fock.irp.f delete mode 100644 plugins/SCF_density/huckel.irp.f delete mode 100644 plugins/Slater_rules_DFT/NEEDED_CHILDREN_MODULES delete mode 100644 plugins/Slater_rules_DFT/README.rst delete mode 100644 plugins/Slater_rules_DFT/Slater_rules_DFT.main.irp.f delete mode 100644 plugins/Slater_rules_DFT/energy.irp.f delete mode 100644 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promela/integrals.pml delete mode 100644 src/Davidson/diagonalize_restart_and_save_all_nstates_diag.irp.f delete mode 100644 src/Davidson/find_reference.irp.f create mode 100644 src/Determinants/diagonalize_restart_and_save_two_states.irp.f rename src/Determinants/{useful_for_ovb.irp.f => usefull_for_ovb.irp.f} (97%) delete mode 100644 src/MO_Basis/rotate_mos.irp.f delete mode 100644 src/Utils/invert.irp.f diff --git a/README.md b/README.md index b15654aa..c9e1b12d 100644 --- a/README.md +++ b/README.md @@ -82,11 +82,11 @@ If you have set the `--developement` flag you can go in any module directory and ### 4) Compiling the OCaml - make -C $QP_ROOT/ocaml + make -C ocaml ### 5) Testing if all is ok - cd tests ; ./run_tests.sh + cd tests ; bats bats/qp.bats @@ -137,6 +137,10 @@ interface: ezfio #FAQ +### Opam error: cryptokit + +You need to install `gmp-dev`. + ### Error: ezfio_* is already defined. #### Why ? @@ -162,5 +166,5 @@ It's caused when we call the DGEMM routine of LAPACK. ##### Fix -Set `ulimit -s unlimited`, before runing `qp_run`. It seems to fix the problem. +Set `ulimit -s unlimited`, before runing `qp_run`. It seem to fix the problem. diff --git a/config/gfortran.cfg b/config/gfortran.cfg index 60e32235..c0aa875f 100644 --- a/config/gfortran.cfg +++ b/config/gfortran.cfg @@ -35,14 +35,14 @@ OPENMP : 1 ; Append OpenMP flags # -ffast-math and the Fortran-specific # -fno-protect-parens and -fstack-arrays. [OPT] -FCFLAGS : +FCFLAGS : -Ofast # Profiling flags ################# # [PROFILE] FC : -p -g -FCFLAGS : +FCFLAGS : -Ofast # Debugging flags ################# diff --git a/config/gfortran_avx.cfg b/config/gfortran_avx.cfg index f065d133..80bbbec9 100644 --- a/config/gfortran_avx.cfg +++ b/config/gfortran_avx.cfg @@ -10,7 +10,7 @@ # # [COMMON] -FC : gfortran -ffree-line-length-none -I . -mavx -g +FC : gfortran -ffree-line-length-none -I . -mavx -g LAPACK_LIB : -llapack -lblas IRPF90 : irpf90 IRPF90_FLAGS : --ninja --align=32 @@ -35,7 +35,7 @@ OPENMP : 1 ; Append OpenMP flags # -ffast-math and the Fortran-specific # -fno-protect-parens and -fstack-arrays. [OPT] -FCFLAGS : -Ofast -march=native +FCFLAGS : -Ofast # Profiling flags ################# diff --git a/config/gfortran_debug.cfg b/config/gfortran_debug.cfg index f0c6e320..4b06c5e9 100644 --- a/config/gfortran_debug.cfg +++ b/config/gfortran_debug.cfg @@ -51,7 +51,7 @@ FCFLAGS : -Ofast # -g : Extra debugging information # [DEBUG] -FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant +FCFLAGS : -g -msse4.2 # OpenMP flags ################# diff --git a/config/ifort.cfg b/config/ifort.cfg index ed3108c5..843e887b 100644 --- a/config/ifort.cfg +++ b/config/ifort.cfg @@ -58,6 +58,6 @@ FCFLAGS : -xSSE2 -C -fpe0 ################# # [OPENMP] -FC : -openmp +FC : -qopenmp IRPF90_FLAGS : --openmp diff --git a/configure b/configure index 86fff79f..85285f9b 100755 --- a/configure +++ b/configure @@ -102,7 +102,7 @@ curl = Info( default_path=join(QP_ROOT_BIN, "curl")) zlib = Info( - url='http://www.zlib.net/fossils/zlib-1.2.10.tar.gz', + url='http://www.zlib.net/zlib-1.2.11.tar.gz', description=' zlib', default_path=join(QP_ROOT_LIB, "libz.a")) diff --git a/ocaml/Basis.ml b/ocaml/Basis.ml index 797d53f2..869fb132 100644 --- a/ocaml/Basis.ml +++ b/ocaml/Basis.ml @@ -36,11 +36,9 @@ let read_element in_channel at_number element = -let to_string_general ~fmt ~atom_sep ?ele_array b = +let to_string_general ~fmt ~atom_sep b = let new_nucleus n = - match ele_array with - | None -> Printf.sprintf "Atom %d" n - | Some x -> Printf.sprintf "%s" (Element.to_string x.(n-1)) + Printf.sprintf "Atom %d" n in let rec do_work accu current_nucleus = function | [] -> List.rev accu @@ -58,12 +56,12 @@ let to_string_general ~fmt ~atom_sep ?ele_array b = do_work [new_nucleus 1] 1 b |> String.concat ~sep:"\n" -let to_string_gamess ?ele_array = - to_string_general ?ele_array ~fmt:Gto.Gamess ~atom_sep:"" +let to_string_gamess = + to_string_general ~fmt:Gto.Gamess ~atom_sep:"" -let to_string_gaussian ?ele_array b = +let to_string_gaussian b = String.concat ~sep:"\n" - [ to_string_general ?ele_array ~fmt:Gto.Gaussian ~atom_sep:"****" b ; "****" ] + [ to_string_general ~fmt:Gto.Gaussian ~atom_sep:"****" b ; "****" ] let to_string ?(fmt=Gto.Gamess) = match fmt with diff --git a/ocaml/Basis.mli b/ocaml/Basis.mli index 41ddc184..249c14f9 100644 --- a/ocaml/Basis.mli +++ b/ocaml/Basis.mli @@ -14,7 +14,7 @@ val read_element : in_channel -> Nucl_number.t -> Element.t -> (Gto.t * Nucl_number.t) list (** Convert the basis to a string *) -val to_string : ?fmt:Gto.fmt -> ?ele_array:Element.t array -> (Gto.t * Nucl_number.t) list -> string +val to_string : ?fmt:Gto.fmt -> (Gto.t * Nucl_number.t) list -> string (** Convert the basis to an MD5 hash *) val to_md5 : (Gto.t * Nucl_number.t) list -> MD5.t diff --git a/ocaml/Input_determinants_by_hand.ml b/ocaml/Input_determinants_by_hand.ml index 6cc83745..76080b02 100644 --- a/ocaml/Input_determinants_by_hand.ml +++ b/ocaml/Input_determinants_by_hand.ml @@ -7,7 +7,6 @@ module Determinants_by_hand : sig { n_int : N_int_number.t; bit_kind : Bit_kind.t; n_det : Det_number.t; - n_states : States_number.t; expected_s2 : Positive_float.t; psi_coef : Det_coef.t array; psi_det : Determinant.t array; @@ -19,14 +18,11 @@ module Determinants_by_hand : sig val to_rst : t -> Rst_string.t val of_rst : Rst_string.t -> t option val read_n_int : unit -> N_int_number.t - val update_ndet : Det_number.t -> unit - val extract_state : States_number.t -> unit end = struct type t = { n_int : N_int_number.t; bit_kind : Bit_kind.t; n_det : Det_number.t; - n_states : States_number.t; expected_s2 : Positive_float.t; psi_coef : Det_coef.t array; psi_det : Determinant.t array; @@ -133,12 +129,12 @@ end = struct |> Array.map ~f:Det_coef.of_float ;; - let write_psi_coef ~n_det ~n_states c = + let write_psi_coef ~n_det c = let n_det = Det_number.to_int n_det and c = Array.to_list c |> List.map ~f:Det_coef.to_float and n_states = - States_number.to_int n_states + read_n_states () |> States_number.to_int in Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c |> Ezfio.set_determinants_psi_coef @@ -204,7 +200,6 @@ end = struct expected_s2 = read_expected_s2 () ; psi_coef = read_psi_coef () ; psi_det = read_psi_det () ; - n_states = read_n_states () ; } else failwith "No molecular orbitals, so no determinants" @@ -227,14 +222,12 @@ end = struct expected_s2 ; psi_coef ; psi_det ; - n_states ; } = write_n_int n_int ; write_bit_kind bit_kind; write_n_det n_det; - write_n_states n_states; write_expected_s2 expected_s2; - write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ; + write_psi_coef ~n_det:n_det psi_coef ; write_psi_det ~n_int:n_int ~n_det:n_det psi_det; ;; @@ -305,7 +298,6 @@ Determinants :: n_int = %s bit_kind = %s n_det = %s -n_states = %s expected_s2 = %s psi_coef = %s psi_det = %s @@ -313,7 +305,6 @@ psi_det = %s (b.n_int |> N_int_number.to_string) (b.bit_kind |> Bit_kind.to_string) (b.n_det |> Det_number.to_string) - (b.n_states |> States_number.to_string) (b.expected_s2 |> Positive_float.to_string) (b.psi_coef |> Array.to_list |> List.map ~f:Det_coef.to_string |> String.concat ~sep:", ") @@ -442,83 +433,14 @@ psi_det = %s |> Bit_kind.to_int) and n_int = Printf.sprintf "(n_int %d)" (N_int_number.get_max ()) - and n_states = - Printf.sprintf "(n_states %d)" (States_number.to_int @@ read_n_states ()) in let s = - String.concat [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det] + String.concat [ header ; bitkind ; n_int ; psi_coef ; psi_det] in - - - Generic_input_of_rst.evaluate_sexp t_of_sexp s ;; - let update_ndet n_det_new = - Printf.printf "Reducing n_det to %d\n" (Det_number.to_int n_det_new); - let n_det_new = - Det_number.to_int n_det_new - in - let det = - read () - in - let n_det_old, n_states = - Det_number.to_int det.n_det, - States_number.to_int det.n_states - in - if n_det_new = n_det_old then - () - ; - if n_det_new > n_det_new then - failwith @@ Printf.sprintf "Requested n_det should be less than %d" n_det_old - ; - for j=0 to (n_states-1) do - let ishift_old, ishift_new = - j*n_det_old, - j*n_det_new - in - for i=0 to (n_det_new-1) do - det.psi_coef.(i+ishift_new) <- det.psi_coef.(i+ishift_old) - done - done - ; - let new_det = - { det with n_det = (Det_number.of_int n_det_new) } - in - write new_det - ;; - - let extract_state istate = - Printf.printf "Extracting state %d\n" (States_number.to_int istate); - let det = - read () - in - let n_det, n_states = - Det_number.to_int det.n_det, - States_number.to_int det.n_states - in - if (States_number.to_int istate) > n_states then - failwith "State to extract should not be greater than n_states" - ; - let j = - (States_number.to_int istate) - 1 - in - begin - if (j>0) then - let ishift = - j*n_det - in - for i=0 to (n_det-1) do - det.psi_coef.(i) <- det.psi_coef.(i+ishift) - done - end; - let new_det = - { det with n_states = (States_number.of_int 1) } - in - write new_det - ;; - end diff --git a/ocaml/Makefile b/ocaml/Makefile index 8519c973..7d51986f 100644 --- a/ocaml/Makefile +++ b/ocaml/Makefile @@ -13,7 +13,6 @@ LIBS= PKGS= OCAMLCFLAGS="-g -warn-error A" OCAMLBUILD=ocamlbuild -j 0 -syntax camlp4o -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS) -MLLFILES=$(wildcard *.mll) MLFILES=$(wildcard *.ml) ezfio.ml Qptypes.ml Input_auto_generated.ml qp_edit.ml MLIFILES=$(wildcard *.mli) git ALL_TESTS=$(patsubst %.ml,%.byte,$(wildcard test_*.ml)) diff --git a/ocaml/Message.ml b/ocaml/Message.ml index 2ed38864..68b866d5 100644 --- a/ocaml/Message.ml +++ b/ocaml/Message.ml @@ -110,7 +110,7 @@ module Disconnect_msg : sig { client_id: Id.Client.t ; state: State.t ; } - val create : state:string -> client_id:int -> t + val create : state:string -> client_id:string -> t val to_string : t -> string end = struct type t = @@ -118,7 +118,7 @@ end = struct state: State.t ; } let create ~state ~client_id = - { client_id = Id.Client.of_int client_id ; state = State.of_string state } + { client_id = Id.Client.of_string client_id ; state = State.of_string state } let to_string x = Printf.sprintf "disconnect %s %d" (State.to_string x.state) @@ -150,18 +150,18 @@ end module AddTask_msg : sig type t = { state: State.t; - tasks: string list; + task: string; } - val create : state:string -> tasks:string list -> t + val create : state:string -> task:string -> t val to_string : t -> string end = struct type t = { state: State.t; - tasks: string list; + task: string; } - let create ~state ~tasks = { state = State.of_string state ; tasks } + let create ~state ~task = { state = State.of_string state ; task } let to_string x = - Printf.sprintf "add_task %s %s" (State.to_string x.state) (String.concat ~sep:"|" x.tasks) + Printf.sprintf "add_task %s %s" (State.to_string x.state) x.task end @@ -182,44 +182,44 @@ end module DelTask_msg : sig type t = { state: State.t; - task_ids: Id.Task.t list + task_id: Id.Task.t } - val create : state:string -> task_ids:int list -> t + val create : state:string -> task_id:string -> t val to_string : t -> string end = struct type t = { state: State.t; - task_ids: Id.Task.t list + task_id: Id.Task.t } - let create ~state ~task_ids = + let create ~state ~task_id = { state = State.of_string state ; - task_ids = List.map ~f:Id.Task.of_int task_ids + task_id = Id.Task.of_string task_id } let to_string x = - Printf.sprintf "del_task %s %s" + Printf.sprintf "del_task %s %d" (State.to_string x.state) - (String.concat ~sep:"|" @@ List.map ~f:Id.Task.to_string x.task_ids) + (Id.Task.to_int x.task_id) end (** DelTaskReply : Reply to the DelTask message *) module DelTaskReply_msg : sig type t - val create : task_ids:Id.Task.t list -> more:bool -> t + val create : task_id:Id.Task.t -> more:bool -> t val to_string : t -> string end = struct type t = { - task_ids : Id.Task.t list; + task_id : Id.Task.t ; more : bool; } - let create ~task_ids ~more = { task_ids ; more } + let create ~task_id ~more = { task_id ; more } let to_string x = let more = if x.more then "more" else "done" in - Printf.sprintf "del_task_reply %s %s" - more (String.concat ~sep:"|" @@ List.map ~f:Id.Task.to_string x.task_ids) + Printf.sprintf "del_task_reply %s %d" + more (Id.Task.to_int x.task_id) end @@ -230,7 +230,7 @@ module GetTask_msg : sig { client_id: Id.Client.t ; state: State.t ; } - val create : state:string -> client_id:int -> t + val create : state:string -> client_id:string -> t val to_string : t -> string end = struct type t = @@ -238,7 +238,7 @@ end = struct state: State.t ; } let create ~state ~client_id = - { client_id = Id.Client.of_int client_id ; state = State.of_string state } + { client_id = Id.Client.of_string client_id ; state = State.of_string state } let to_string x = Printf.sprintf "get_task %s %d" (State.to_string x.state) @@ -269,14 +269,14 @@ module GetPsi_msg : sig type t = { client_id: Id.Client.t ; } - val create : client_id:int -> t + val create : client_id:string -> t val to_string : t -> string end = struct type t = { client_id: Id.Client.t ; } let create ~client_id = - { client_id = Id.Client.of_int client_id } + { client_id = Id.Client.of_string client_id } let to_string x = Printf.sprintf "get_psi %d" (Id.Client.to_int x.client_id) @@ -365,14 +365,14 @@ module PutPsi_msg : sig n_det_selectors : Strictly_positive_int.t option; psi : Psi.t option } val create : - client_id:int -> - n_state:int -> - n_det:int -> - psi_det_size:int -> + client_id:string -> + n_state:string -> + n_det:string -> + psi_det_size:string -> psi_det:string option -> psi_coef:string option -> - n_det_generators: int option -> - n_det_selectors:int option -> + n_det_generators: string option -> + n_det_selectors:string option -> energy:string option -> t val to_string_list : t -> string list val to_string : t -> string @@ -388,17 +388,20 @@ end = struct let create ~client_id ~n_state ~n_det ~psi_det_size ~psi_det ~psi_coef ~n_det_generators ~n_det_selectors ~energy = let n_state, n_det, psi_det_size = - Strictly_positive_int.of_int n_state, - Strictly_positive_int.of_int n_det, - Strictly_positive_int.of_int psi_det_size + Int.of_string n_state + |> Strictly_positive_int.of_int , + Int.of_string n_det + |> Strictly_positive_int.of_int , + Int.of_string psi_det_size + |> Strictly_positive_int.of_int in assert (Strictly_positive_int.to_int psi_det_size >= Strictly_positive_int.to_int n_det); let n_det_generators, n_det_selectors = match n_det_generators, n_det_selectors with | Some x, Some y -> - Some (Strictly_positive_int.of_int x), - Some (Strictly_positive_int.of_int y) + Some (Strictly_positive_int.of_int @@ Int.of_string x), + Some (Strictly_positive_int.of_int @@ Int.of_string y) | _ -> None, None in let psi = @@ -408,7 +411,7 @@ end = struct ~psi_coef ~n_det_generators ~n_det_selectors ~energy) | _ -> None in - { client_id = Id.Client.of_int client_id ; + { client_id = Id.Client.of_string client_id ; n_state ; n_det ; psi_det_size ; n_det_generators ; n_det_selectors ; psi } @@ -460,48 +463,48 @@ module TaskDone_msg : sig type t = { client_id: Id.Client.t ; state: State.t ; - task_ids: Id.Task.t list ; + task_id: Id.Task.t ; } - val create : state:string -> client_id:int -> task_ids:int list -> t + val create : state:string -> client_id:string -> task_id:string -> t val to_string : t -> string end = struct type t = { client_id: Id.Client.t ; state: State.t ; - task_ids: Id.Task.t list; + task_id: Id.Task.t; } - let create ~state ~client_id ~task_ids = - { client_id = Id.Client.of_int client_id ; + let create ~state ~client_id ~task_id = + { client_id = Id.Client.of_string client_id ; state = State.of_string state ; - task_ids = List.map ~f:Id.Task.of_int task_ids; + task_id = Id.Task.of_string task_id; } let to_string x = - Printf.sprintf "task_done %s %d %s" + Printf.sprintf "task_done %s %d %d" (State.to_string x.state) (Id.Client.to_int x.client_id) - (String.concat ~sep:"|" @@ List.map ~f:Id.Task.to_string x.task_ids) + (Id.Task.to_int x.task_id) end (** Terminate *) module Terminate_msg : sig type t - val create : t + val create : unit -> t val to_string : t -> string end = struct type t = Terminate - let create = Terminate + let create () = Terminate let to_string x = "terminate" end (** OK *) module Ok_msg : sig type t - val create : t + val create : unit -> t val to_string : t -> string end = struct type t = Ok - let create = Ok + let create () = Ok let to_string x = "ok" end @@ -548,45 +551,45 @@ type t = let of_string s = - let open Message_lexer in - match parse s with - | AddTask_ { state ; tasks } -> - AddTask (AddTask_msg.create ~state ~tasks) - | DelTask_ { state ; task_ids } -> - DelTask (DelTask_msg.create ~state ~task_ids) - | GetTask_ { state ; client_id } -> - GetTask (GetTask_msg.create ~state ~client_id) - | TaskDone_ { state ; task_ids ; client_id } -> - TaskDone (TaskDone_msg.create ~state ~client_id ~task_ids) - | Disconnect_ { state ; client_id } -> - Disconnect (Disconnect_msg.create ~state ~client_id) - | Connect_ socket -> - Connect (Connect_msg.create socket) - | NewJob_ { state ; push_address_tcp ; push_address_inproc } -> - Newjob (Newjob_msg.create push_address_tcp push_address_inproc state) - | EndJob_ state -> - Endjob (Endjob_msg.create state) - | GetPsi_ client_id -> - GetPsi (GetPsi_msg.create ~client_id) - | PutPsi_ { client_id ; n_state ; n_det ; psi_det_size ; n_det_generators ; n_det_selectors } -> - begin - match n_det_selectors, n_det_generators with - | Some s, Some g -> - PutPsi (PutPsi_msg.create ~client_id ~n_state ~n_det ~psi_det_size - ~n_det_generators:(Some g) ~n_det_selectors:(Some s) - ~psi_det:None ~psi_coef:None ~energy:None ) - | _ -> - PutPsi (PutPsi_msg.create ~client_id ~n_state ~n_det ~psi_det_size - ~n_det_generators:None ~n_det_selectors:None - ~psi_det:None ~psi_coef:None ~energy:None ) - end - | Terminate_ -> Terminate (Terminate_msg.create ) - | SetWaiting_ -> SetWaiting - | SetStopped_ -> SetStopped - | SetRunning_ -> SetRunning - | Ok_ -> Ok (Ok_msg.create) - | Error_ m -> Error (Error_msg.create m) - + let l = + String.split ~on:' ' s + |> List.filter ~f:(fun x -> (String.strip x) <> "") + |> List.map ~f:String.lowercase + in + match l with + | "add_task" :: state :: task -> + AddTask (AddTask_msg.create ~state ~task:(String.concat ~sep:" " task) ) + | "del_task" :: state :: task_id :: [] -> + DelTask (DelTask_msg.create ~state ~task_id) + | "get_task" :: state :: client_id :: [] -> + GetTask (GetTask_msg.create ~state ~client_id) + | "task_done" :: state :: client_id :: task_id :: [] -> + TaskDone (TaskDone_msg.create ~state ~client_id ~task_id) + | "disconnect" :: state :: client_id :: [] -> + Disconnect (Disconnect_msg.create ~state ~client_id) + | "connect" :: t :: [] -> + Connect (Connect_msg.create t) + | "new_job" :: state :: push_address_tcp :: push_address_inproc :: [] -> + Newjob (Newjob_msg.create push_address_tcp push_address_inproc state) + | "end_job" :: state :: [] -> + Endjob (Endjob_msg.create state) + | "terminate" :: [] -> + Terminate (Terminate_msg.create () ) + | "get_psi" :: client_id :: [] -> + GetPsi (GetPsi_msg.create ~client_id) + | "put_psi" :: client_id :: n_state :: n_det :: psi_det_size :: n_det_generators :: n_det_selectors :: [] -> + PutPsi (PutPsi_msg.create ~client_id ~n_state ~n_det ~psi_det_size + ~n_det_generators:(Some n_det_generators) ~n_det_selectors:(Some n_det_selectors) + ~psi_det:None ~psi_coef:None ~energy:None ) + | "put_psi" :: client_id :: n_state :: n_det :: psi_det_size :: [] -> + PutPsi (PutPsi_msg.create ~client_id ~n_state ~n_det ~psi_det_size ~n_det_generators:None + ~n_det_selectors:None ~psi_det:None ~psi_coef:None ~energy:None) + | "ok" :: [] -> Ok (Ok_msg.create ()) + | "error" :: rest -> Error (Error_msg.create (String.concat ~sep:" " rest)) + | "set_stopped" :: [] -> SetStopped + | "set_running" :: [] -> SetRunning + | "set_waiting" :: [] -> SetWaiting + | _ -> failwith "Message not understood" let to_string = function diff --git a/ocaml/Message_lexer.mll b/ocaml/Message_lexer.mll deleted file mode 100644 index c67f4528..00000000 --- a/ocaml/Message_lexer.mll +++ /dev/null @@ -1,265 +0,0 @@ -{ - -type kw_type = - | TEXT of string - | WORD of string - | INTEGER of int - | FLOAT of float - | NONE - | ADD_TASK - | DEL_TASK - | GET_TASK - | TASK_DONE - | DISCONNECT - | CONNECT - | NEW_JOB - | END_JOB - | TERMINATE - | GET_PSI - | PUT_PSI - | OK - | ERROR - | SET_STOPPED - | SET_RUNNING - | SET_WAITING - -type state_tasks = { state : string ; tasks : string list ; } -type state_taskids = { state : string ; task_ids : int list ; } -type state_taskids_clientid = { state : string ; task_ids : int list ; client_id : int ; } -type state_clientid = { state : string ; client_id : int ; } -type state_tcp_inproc = { state : string ; push_address_tcp : string ; push_address_inproc : string ; } -type psi = { client_id: int ; n_state: int ; n_det: int ; psi_det_size: int ; - n_det_generators: int option ; n_det_selectors: int option } - -type msg = - | AddTask_ of state_tasks - | DelTask_ of state_taskids - | GetTask_ of state_clientid - | TaskDone_ of state_taskids_clientid - | Disconnect_ of state_clientid - | Connect_ of string - | NewJob_ of state_tcp_inproc - | EndJob_ of string - | Terminate_ - | GetPsi_ of int - | PutPsi_ of psi - | Ok_ - | Error_ of string - | SetStopped_ - | SetRunning_ - | SetWaiting_ -} - -let word = [^' ' '\t' '\n']+ -let text = [^ ' ' '|']+[^ '|']+ -let integer = ['0'-'9']+ -let real = '-'? integer '.' integer (['e' 'E'] '-'? integer)? - -let white = [' ' '\t']+ - - -rule get_text = parse - | text as t { TEXT t } - | eof { TERMINATE } - | _ { NONE } - -and get_int = parse - | integer as i { INTEGER (int_of_string i) } - | eof { TERMINATE } - | _ { NONE } - -and get_word = parse - | word as w { WORD w } - | eof { TERMINATE } - | _ { NONE } - -and kw = parse - | "add_task" { ADD_TASK } - | "del_task" { DEL_TASK } - | "get_task" { GET_TASK } - | "task_done" { TASK_DONE } - | "disconnect" { DISCONNECT } - | "connect" { CONNECT } - | "new_job" { NEW_JOB } - | "end_job" { END_JOB } - | "terminate" { TERMINATE } - | "get_psi" { GET_PSI } - | "put_psi" { PUT_PSI } - | "ok" { OK } - | "error" { ERROR } - | "set_stopped" { SET_STOPPED } - | "set_running" { SET_RUNNING } - | "set_waiting" { SET_WAITING } - | _ { NONE } - - -{ - let rec read_text ?(accu=[]) lexbuf = - let token = - get_text lexbuf - in - match token with - | TEXT t -> read_text ~accu:(t::accu) lexbuf - | TERMINATE -> List.rev accu - | NONE -> read_text ~accu lexbuf - | _ -> failwith "Error in MessageLexer (2)" - - and read_word lexbuf = - let token = - get_word lexbuf - in - match token with - | WORD w -> w - | NONE -> read_word lexbuf - | _ -> failwith "Error in MessageLexer (3)" - - and read_int lexbuf = - let token = - get_int lexbuf - in - match token with - | INTEGER i -> i - | NONE -> read_int lexbuf - | _ -> failwith "Error in MessageLexer (4)" - - and read_ints ?(accu=[]) lexbuf = - let token = - get_int lexbuf - in - match token with - | INTEGER i -> read_ints ~accu:(i::accu) lexbuf - | TERMINATE -> List.rev accu - | NONE -> read_ints ~accu lexbuf - | _ -> failwith "Error in MessageLexer (4)" - - and parse_rec lexbuf = - let token = - kw lexbuf - in - match token with - | ADD_TASK -> - let state = read_word lexbuf in - let tasks = read_text lexbuf in - AddTask_ { state ; tasks } - - | DEL_TASK -> - let state = read_word lexbuf in - let task_ids = read_ints lexbuf in - DelTask_ { state ; task_ids } - - | GET_TASK -> - let state = read_word lexbuf in - let client_id = read_int lexbuf in - GetTask_ { state ; client_id } - - | TASK_DONE -> - let state = read_word lexbuf in - let client_id = read_int lexbuf in - let task_ids = read_ints lexbuf in - TaskDone_ { state ; task_ids ; client_id } - - | DISCONNECT -> - let state = read_word lexbuf in - let client_id = read_int lexbuf in - Disconnect_ { state ; client_id } - - | GET_PSI -> - let client_id = read_int lexbuf in - GetPsi_ client_id - - | PUT_PSI -> - let client_id = read_int lexbuf in - let n_state = read_int lexbuf in - let n_det = read_int lexbuf in - let psi_det_size = read_int lexbuf in - let n_det_generators, n_det_selectors = - try - (Some (read_int lexbuf), Some (read_int lexbuf)) - with (Failure _) -> (None, None) - in - PutPsi_ { client_id ; n_state ; n_det ; psi_det_size ; n_det_generators ; n_det_selectors } - - | CONNECT -> - let socket = read_word lexbuf in - Connect_ socket - - | NEW_JOB -> - let state = read_word lexbuf in - let push_address_tcp = read_word lexbuf in - let push_address_inproc = read_word lexbuf in - NewJob_ { state ; push_address_tcp ; push_address_inproc } - - | END_JOB -> - let state = read_word lexbuf in - EndJob_ state - - | ERROR -> - let message = List.hd (read_text lexbuf) in - Error_ message - - | OK -> Ok_ - | SET_WAITING -> SetWaiting_ - | SET_RUNNING -> SetRunning_ - | SET_STOPPED -> SetStopped_ - | TERMINATE -> Terminate_ - | NONE -> parse_rec lexbuf - | _ -> failwith "Error in MessageLexer" - - let parse message = - let lexbuf = - Lexing.from_string message - in - parse_rec lexbuf - - - let debug () = - let l = [ - "add_task state_pouet Task pouet zob" ; - "add_task state_pouet Task pouet zob |Task2 zob | Task3 prout" ; - "del_task state_pouet 12345" ; - "del_task state_pouet 12345 | 6789 | 10 | 11" ; - "get_task state_pouet 12" ; - "task_done state_pouet 12 12345"; - "task_done state_pouet 12 12345 | 678 | 91011"; - "connect tcp"; - "disconnect state_pouet 12"; - "new_job state_pouet tcp://test.com:12345 ipc:///dev/shm/x.socket"; - "end_job state_pouet"; - "terminate" ; - "set_running" ; - "set_stopped" ; - "set_waiting" ; - "ok" ; - "error my_error" ; - "get_psi 12" ; - "put_psi 12 2 1000 10000 800 900" ; - "put_psi 12 2 1000 10000" - ] - |> List.map parse - in - List.map (function - | AddTask_ { state ; tasks } -> Printf.sprintf "ADD_TASK state:\"%s\" tasks:{\"%s\"}" state (String.concat "\"}|{\"" tasks) - | DelTask_ { state ; task_ids } -> Printf.sprintf "DEL_TASK state:\"%s\" task_ids:{%s}" state (String.concat "|" @@ List.map string_of_int task_ids) - | GetTask_ { state ; client_id } -> Printf.sprintf "GET_TASK state:\"%s\" task_id:%d" state client_id - | TaskDone_ { state ; task_ids ; client_id } -> Printf.sprintf "TASK_DONE state:\"%s\" task_ids:{%s} client_id:%d" state (String.concat "|" @@ List.map string_of_int task_ids) client_id - | Disconnect_ { state ; client_id } -> Printf.sprintf "DISCONNECT state:\"%s\" client_id:%d" state client_id - | Connect_ socket -> Printf.sprintf "CONNECT socket:\"%s\"" socket - | NewJob_ { state ; push_address_tcp ; push_address_inproc } -> Printf.sprintf "NEW_JOB state:\"%s\" tcp:\"%s\" inproc:\"%s\"" state push_address_tcp push_address_inproc - | EndJob_ state -> Printf.sprintf "END_JOB state:\"%s\"" state - | GetPsi_ client_id -> Printf.sprintf "GET_PSI client_id:%d" client_id - | PutPsi_ { client_id ; n_state ; n_det ; psi_det_size ; n_det_generators ; n_det_selectors } -> - begin - match n_det_selectors, n_det_generators with - | Some s, Some g -> Printf.sprintf "PUT_PSI client_id:%d n_state:%d n_det:%d psi_det_size:%d n_det_generators:%d n_det_selectors:%d" client_id n_state n_det psi_det_size g s - | _ -> Printf.sprintf "PUT_PSI client_id:%d n_state:%d n_det:%d psi_det_size:%d" client_id n_state n_det psi_det_size - end - | Terminate_ -> "TERMINATE" - | SetWaiting_ -> "SET_WAITING" - | SetStopped_ -> "SET_STOPPED" - | SetRunning_ -> "SET_RUNNING" - | Ok_ -> "OK" - | Error_ s -> Printf.sprintf "ERROR: \"%s\"" s - ) l - |> List.iter print_endline - -} diff --git a/ocaml/Symmetry.ml b/ocaml/Symmetry.ml index 8647ae99..5849e116 100644 --- a/ocaml/Symmetry.ml +++ b/ocaml/Symmetry.ml @@ -85,7 +85,7 @@ module Xyz = struct let of_string s = let flush state accu number = let n = - if (number = "") then 1 + if (number = "") then 0 else (Int.of_string number) in match state with diff --git a/ocaml/TaskServer.ml b/ocaml/TaskServer.ml index abc2de1d..6edc8122 100644 --- a/ocaml/TaskServer.ml +++ b/ocaml/TaskServer.ml @@ -47,14 +47,6 @@ let debug str = let zmq_context = ZMQ.Context.create () -let () = - let nproc = - match Sys.getenv "OMP_NUM_THREADS" with - | Some m -> int_of_string m - | None -> 2 - in - ZMQ.Context.set_io_threads zmq_context nproc - let bind_socket ~socket_type ~socket ~port = let rec loop = function @@ -70,15 +62,7 @@ let bind_socket ~socket_type ~socket ~port = | Unix.Unix_error _ -> (Time.pause @@ Time.Span.of_float 1. ; loop (i-1) ) | other_exception -> raise other_exception in loop 60; - let filename = - Printf.sprintf "/tmp/qp_run:%d" port - in - begin - match Sys.file_exists filename with - | `Yes -> Sys.remove filename - | _ -> () - end; - ZMQ.Socket.bind socket ("ipc://"^filename) + ZMQ.Socket.bind socket @@ Printf.sprintf "ipc:///tmp/qp_run:%d" port let hostname = lazy ( @@ -115,7 +99,7 @@ let ip_address = lazy ( let reply_ok rep_socket = - Message.Ok_msg.create + Message.Ok_msg.create () |> Message.Ok_msg.to_string |> ZMQ.Socket.send rep_socket @@ -137,7 +121,7 @@ let stop ~port = ZMQ.Socket.set_linger_period req_socket 1_000_000; ZMQ.Socket.connect req_socket address; - Message.Terminate (Message.Terminate_msg.create) + Message.Terminate (Message.Terminate_msg.create ()) |> Message.to_string |> ZMQ.Socket.send req_socket ; @@ -305,9 +289,9 @@ let disconnect msg program_state rep_socket = let del_task msg program_state rep_socket = - let state, task_ids = + let state, task_id = msg.Message.DelTask_msg.state, - msg.Message.DelTask_msg.task_ids + msg.Message.DelTask_msg.task_id in let failure () = @@ -318,14 +302,13 @@ let del_task msg program_state rep_socket = let new_program_state = { program_state with - queue = List.fold ~f:(fun queue task_id -> Queuing_system.del_task ~task_id queue) - ~init:program_state.queue task_ids + queue = Queuing_system.del_task ~task_id program_state.queue } in let more = (Queuing_system.number_of_tasks new_program_state.queue > 0) in - Message.DelTaskReply (Message.DelTaskReply_msg.create ~task_ids ~more) + Message.DelTaskReply (Message.DelTaskReply_msg.create ~task_id ~more) |> Message.to_string |> ZMQ.Socket.send ~block:true rep_socket ; (** /!\ Has to be blocking *) new_program_state @@ -346,9 +329,9 @@ let del_task msg program_state rep_socket = let add_task msg program_state rep_socket = - let state, tasks = + let state, task = msg.Message.AddTask_msg.state, - msg.Message.AddTask_msg.tasks + msg.Message.AddTask_msg.task in let increment_progress_bar = function @@ -356,17 +339,59 @@ let add_task msg program_state rep_socket = | None -> None in + let rec add_task_triangle program_state imax = function + | 0 -> program_state + | i -> + let task = + Printf.sprintf "%d %d" i imax + in + let new_program_state = + { program_state with + queue = Queuing_system.add_task ~task program_state.queue ; + progress_bar = increment_progress_bar program_state.progress_bar ; + } + in + add_task_triangle new_program_state imax (i-1) + in + + let rec add_task_range program_state i = function + | j when (j < i) -> program_state + | j -> + let task = + Printf.sprintf "%d" j + in + let new_program_state = + { program_state with + queue = Queuing_system.add_task ~task program_state.queue ; + progress_bar = increment_progress_bar program_state.progress_bar ; + } + in + add_task_range new_program_state i (j-1) + in + + let new_program_state = function + | "triangle" :: i_str :: [] -> + let imax = + Int.of_string i_str + in + add_task_triangle program_state imax imax + | "range" :: i_str :: j_str :: [] -> + let i, j = + Int.of_string i_str, + Int.of_string j_str + in + add_task_range program_state i j + | _ -> + { program_state with + queue = Queuing_system.add_task ~task program_state.queue ; + progress_bar = increment_progress_bar program_state.progress_bar ; + } + in + let result = - let new_queue, new_bar = - List.fold ~f:(fun (queue, bar) task -> - Queuing_system.add_task ~task queue, - increment_progress_bar bar) - ~init:(program_state.queue, program_state.progress_bar) tasks - in - { program_state with - queue = new_queue; - progress_bar = new_bar - } + String.split ~on:' ' task + |> List.filter ~f:(fun x -> x <> "") + |> new_program_state in reply_ok rep_socket; result @@ -423,10 +448,10 @@ let get_task msg program_state rep_socket pair_socket = let task_done msg program_state rep_socket = - let state, client_id, task_ids = + let state, client_id, task_id = msg.Message.TaskDone_msg.state, msg.Message.TaskDone_msg.client_id, - msg.Message.TaskDone_msg.task_ids + msg.Message.TaskDone_msg.task_id in let increment_progress_bar = function @@ -439,16 +464,10 @@ let task_done msg program_state rep_socket = program_state and success () = - let new_queue, new_bar = - List.fold ~f:(fun (queue, bar) task_id -> - Queuing_system.end_task ~task_id ~client_id queue, - increment_progress_bar bar) - ~init:(program_state.queue, program_state.progress_bar) task_ids - in let result = { program_state with - queue = new_queue; - progress_bar = new_bar + queue = Queuing_system.end_task ~task_id ~client_id program_state.queue ; + progress_bar = increment_progress_bar program_state.progress_bar ; } in reply_ok rep_socket; diff --git a/ocaml/qp_create_ezfio_from_xyz.ml b/ocaml/qp_create_ezfio_from_xyz.ml index 7c07ffe5..c79bf550 100644 --- a/ocaml/qp_create_ezfio_from_xyz.ml +++ b/ocaml/qp_create_ezfio_from_xyz.ml @@ -21,9 +21,6 @@ let spec = ~doc:" Compute AOs in the Cartesian basis set (6d, 10f, ...)" +> anon ("(xyz_file|zmt_file)" %: file ) -type element = -| Element of Element.t -| Int_elem of (Nucl_number.t * Element.t) (** Handle dummy atoms placed on bonds *) let dummy_centers ~threshold ~molecule ~nuclei = @@ -118,14 +115,17 @@ let run ?o b c d m p cart xyz_file = (* Open basis set channels *) let basis_channel element = let key = - match element with - | Element e -> Element.to_string e - | Int_elem (i,e) -> Printf.sprintf "%d,%s" (Nucl_number.to_int i) (Element.to_string e) + Element.to_string element in match Hashtbl.find basis_table key with | Some in_channel -> in_channel - | None -> raise Not_found + | None -> + let msg = + Printf.sprintf "%s is not defined in basis %s.%!" + (Element.to_long_string element) b ; + in + failwith msg in let temp_filename = @@ -189,21 +189,12 @@ let run ?o b c d m p cart xyz_file = | Some (key, basis) -> (*Aux basis *) begin let elem = - try - Element (Element.of_string key) - with Element.ElementError _ -> - let result = - match (String.split ~on:',' key) with - | i :: k :: [] -> (Nucl_number.of_int @@ int_of_string i, Element.of_string k) - | _ -> failwith "Expected format is int,Element:basis" - in Int_elem result + Element.of_string key and basis = String.lowercase basis in let key = - match elem with - | Element e -> Element.to_string e - | Int_elem (i,e) -> Printf.sprintf "%d,%s" (Nucl_number.to_int i) (Element.to_string e) + Element.to_string elem in let new_channel = fetch_channel basis @@ -211,13 +202,7 @@ let run ?o b c d m p cart xyz_file = begin match Hashtbl.add basis_table ~key:key ~data:new_channel with | `Ok -> () - | `Duplicate -> - let e = - match elem with - | Element e -> e - | Int_elem (_,e) -> e - in - failwith ("Duplicate definition of basis for "^(Element.to_long_string e)) + | `Duplicate -> failwith ("Duplicate definition of basis for "^(Element.to_long_string elem)) end end end; @@ -552,20 +537,7 @@ let run ?o b c d m p cart xyz_file = | Element.X -> Element.H | e -> e in - let key = - Int_elem (i,x.Atom.element) - in - try - Basis.read_element (basis_channel key) i e - with Not_found -> - let key = - Element x.Atom.element - in - try - Basis.read_element (basis_channel key) i e - with Not_found -> - failwith (Printf.sprintf "Basis not found for atom %d (%s)" (Nucl_number.to_int i) - (Element.to_string x.Atom.element) ) + Basis.read_element (basis_channel x.Atom.element) i e with | End_of_file -> failwith ("Element "^(Element.to_string x.Atom.element)^" not found in basis set.") @@ -675,7 +647,6 @@ atoms are taken from the same basis set, otherwise specific elements can be defined as follows: -b \"cc-pcvdz | H:cc-pvdz | C:6-31g\" - -b \"cc-pvtz | 1,H:sto-3g | 3,H:6-31g\" If a file with the same name as the basis set exists, this file will be read. Otherwise, the basis set is obtained from the database. diff --git a/ocaml/qptypes_generator.ml b/ocaml/qptypes_generator.ml index 160a07d0..ee988ccb 100644 --- a/ocaml/qptypes_generator.ml +++ b/ocaml/qptypes_generator.ml @@ -42,8 +42,8 @@ let input_data = " * Det_number_max : int assert (x > 0) ; - if (x > 10000000000) then - warning \"More than 10 billion determinants\"; + if (x > 100000000) then + warning \"More than 100 million determinants\"; * States_number : int assert (x > 0) ; @@ -140,8 +140,8 @@ let input_ezfio = " * Det_number : int determinants_n_det - 1 : 10000000000 - More than 10 billion of determinants + 1 : 100000000 + More than 100 million of determinants " ;; diff --git a/plugins/CAS_SD_ZMQ/EZFIO.cfg b/plugins/CAS_SD_ZMQ/EZFIO.cfg index 43905f9e..7425c8ba 100644 --- a/plugins/CAS_SD_ZMQ/EZFIO.cfg +++ b/plugins/CAS_SD_ZMQ/EZFIO.cfg @@ -1,15 +1,10 @@ [energy] type: double precision -doc: Calculated CAS-SD energy +doc: "Calculated CAS-SD energy" interface: ezfio [energy_pt2] type: double precision -doc: Calculated selected CAS-SD energy with PT2 correction +doc: "Calculated selected CAS-SD energy with PT2 correction" interface: ezfio -[do_ddci] -type: logical -doc: If true, remove purely inactive double excitations -interface: ezfio,provider,ocaml -default: False diff --git a/plugins/CAS_SD_ZMQ/cassd_zmq.irp.f b/plugins/CAS_SD_ZMQ/cassd_zmq.irp.f index 5b364400..881f74c3 100644 --- a/plugins/CAS_SD_ZMQ/cassd_zmq.irp.f +++ b/plugins/CAS_SD_ZMQ/cassd_zmq.irp.f @@ -132,3 +132,124 @@ program fci_zmq call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1)) end + + + + +subroutine ZMQ_selection(N_in, pt2) + use f77_zmq + use selection_types + + implicit none + + character*(512) :: task + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + integer, intent(in) :: N_in + type(selection_buffer) :: b + integer :: i, N + integer, external :: omp_get_thread_num + double precision, intent(out) :: pt2(N_states) + + + if (.True.) then + PROVIDE pt2_e0_denominator + N = max(N_in,1) + provide nproc + call new_parallel_job(zmq_to_qp_run_socket,"selection") + call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator)) + call zmq_set_running(zmq_to_qp_run_socket) + call create_selection_buffer(N, N*2, b) + endif + + integer :: i_generator, i_generator_start, i_generator_max, step +! step = int(max(1.,10*elec_num/mo_tot_num) + + step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num )) + step = max(1,step) + do i= 1, N_det_generators,step + i_generator_start = i + i_generator_max = min(i+step-1,N_det_generators) + write(task,*) i_generator_start, i_generator_max, 1, N + call add_task_to_taskserver(zmq_to_qp_run_socket,task) + end do + + !$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1) + i = omp_get_thread_num() + if (i==0) then + call selection_collector(b, pt2) + else + call selection_slave_inproc(i) + endif + !$OMP END PARALLEL + call end_parallel_job(zmq_to_qp_run_socket, 'selection') + if (N_in > 0) then + call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN + call copy_H_apply_buffer_to_wf() + if (s2_eig) then + call make_s2_eigenfunction + endif + endif +end subroutine + + +subroutine selection_slave_inproc(i) + implicit none + integer, intent(in) :: i + + call run_selection_slave(1,i,pt2_e0_denominator) +end + +subroutine selection_collector(b, pt2) + use f77_zmq + use selection_types + use bitmasks + implicit none + + + type(selection_buffer), intent(inout) :: b + double precision, intent(out) :: pt2(N_states) + double precision :: pt2_mwen(N_states) + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + integer(ZMQ_PTR), external :: new_zmq_pull_socket + integer(ZMQ_PTR) :: zmq_socket_pull + + integer :: msg_size, rc, more + integer :: acc, i, j, robin, N, ntask + double precision, allocatable :: val(:) + integer(bit_kind), allocatable :: det(:,:,:) + integer, allocatable :: task_id(:) + integer :: done + real :: time, time0 + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + zmq_socket_pull = new_zmq_pull_socket() + allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det)) + done = 0 + more = 1 + pt2(:) = 0d0 + call CPU_TIME(time0) + do while (more == 1) + call pull_selection_results(zmq_socket_pull, pt2_mwen, val(1), det(1,1,1), N, task_id, ntask) + pt2 += pt2_mwen + do i=1, N + call add_to_selection_buffer(b, det(1,1,i), val(i)) + end do + + do i=1, ntask + if(task_id(i) == 0) then + print *, "Error in collector" + endif + call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more) + end do + done += ntask + call CPU_TIME(time) +! print *, "DONE" , done, time - time0 + end do + + + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + call end_zmq_pull_socket(zmq_socket_pull) + call sort_selection_buffer(b) +end subroutine + diff --git a/plugins/CAS_SD_ZMQ/ezfio_interface.irp.f b/plugins/CAS_SD_ZMQ/ezfio_interface.irp.f new file mode 100644 index 00000000..8adab518 --- /dev/null +++ b/plugins/CAS_SD_ZMQ/ezfio_interface.irp.f @@ -0,0 +1,4 @@ +! DO NOT MODIFY BY HAND +! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py +! from file /home/scemama/quantum_package/src/CAS_SD_ZMQ/EZFIO.cfg + diff --git a/plugins/CAS_SD_ZMQ/run_selection_slave.irp.f b/plugins/CAS_SD_ZMQ/run_selection_slave.irp.f index ff5dd509..dfaee629 100644 --- a/plugins/CAS_SD_ZMQ/run_selection_slave.irp.f +++ b/plugins/CAS_SD_ZMQ/run_selection_slave.irp.f @@ -41,8 +41,8 @@ subroutine run_selection_slave(thread,iproc,energy) if (done) then ctask = ctask - 1 else - integer :: i_generator, N - read (task,*) i_generator, N + integer :: i_generator, i_generator_start, i_generator_max, step, N + read (task,*) i_generator_start, i_generator_max, step, N if(buf%N == 0) then ! Only first time call create_selection_buffer(N, N*2, buf) @@ -50,7 +50,11 @@ subroutine run_selection_slave(thread,iproc,energy) else if(N /= buf%N) stop "N changed... wtf man??" end if - call select_connected(i_generator,energy,pt2,buf) + !print *, "psi_selectors_coef ", psi_selectors_coef(N_det_selectors-5:N_det_selectors, 1) + !call debug_det(psi_selectors(1,1,N_det_selectors), N_int) + do i_generator=i_generator_start,i_generator_max,step + call select_connected(i_generator,energy,pt2,buf) + enddo endif if(done .or. ctask == size(task_id)) then @@ -111,7 +115,7 @@ subroutine push_selection_results(zmq_socket_push, pt2, b, task_id, ntask) if(rc /= 4*ntask) stop "push" ! Activate is zmq_socket_push is a REQ - rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0) +! rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0) end subroutine @@ -145,7 +149,7 @@ subroutine pull_selection_results(zmq_socket_pull, pt2, val, det, N, task_id, nt if(rc /= 4*ntask) stop "pull" ! Activate is zmq_socket_pull is a REP - rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0) +! rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0) end subroutine diff --git a/plugins/CAS_SD_ZMQ/selection.irp.f b/plugins/CAS_SD_ZMQ/selection.irp.f index ddad71db..33aab57d 100644 --- a/plugins/CAS_SD_ZMQ/selection.irp.f +++ b/plugins/CAS_SD_ZMQ/selection.irp.f @@ -1,1336 +1,1207 @@ -use bitmasks - - -double precision function integral8(i,j,k,l) - implicit none - - integer, intent(in) :: i,j,k,l - double precision, external :: get_mo_bielec_integral - integer :: ii - ii = l-mo_integrals_cache_min - ii = ior(ii, k-mo_integrals_cache_min) - ii = ior(ii, j-mo_integrals_cache_min) - ii = ior(ii, i-mo_integrals_cache_min) - if (iand(ii, -64) /= 0) then - integral8 = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) - else - ii = l-mo_integrals_cache_min - ii = ior( ishft(ii,6), k-mo_integrals_cache_min) - ii = ior( ishft(ii,6), j-mo_integrals_cache_min) - ii = ior( ishft(ii,6), i-mo_integrals_cache_min) - integral8 = mo_integrals_cache(ii) - endif -end function - - -BEGIN_PROVIDER [ integer(1), psi_phasemask, (N_int*bit_kind_size, 2, N_det)] - use bitmasks - implicit none - - integer :: i - do i=1, N_det - call get_mask_phase(psi_selectors(1,1,i), psi_phasemask(1,1,i)) - end do -END_PROVIDER - - -subroutine assert(cond, msg) - character(*), intent(in) :: msg - logical, intent(in) :: cond - - if(.not. cond) then - print *, "assert fail: "//msg - stop - end if -end subroutine - - -subroutine get_mask_phase(det, phasemask) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: det(N_int, 2) - integer(1), intent(out) :: phasemask(N_int*bit_kind_size, 2) - integer :: s, ni, i - logical :: change - - phasemask = 0_1 - do s=1,2 - change = .false. - do ni=1,N_int - do i=0,bit_kind_size-1 - if(BTEST(det(ni, s), i)) change = .not. change - if(change) phasemask((ni-1)*bit_kind_size + i + 1, s) = 1_1 - end do - end do - end do -end subroutine - - -subroutine select_connected(i_generator,E0,pt2,b) - use bitmasks - use selection_types - implicit none - integer, intent(in) :: i_generator - type(selection_buffer), intent(inout) :: b - double precision, intent(inout) :: pt2(N_states) - integer :: k,l - double precision, intent(in) :: E0(N_states) - - integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2) - double precision :: fock_diag_tmp(2,mo_tot_num+1) - - call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int) - - do l=1,N_generators_bitmask - do k=1,N_int - hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator)) - hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator)) - particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) ) - particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) ) - - enddo - call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b) - call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b) - enddo -end subroutine - - -double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2) - use bitmasks - implicit none - - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - integer, intent(in) :: s1, s2, h1, h2, p1, p2 - logical :: change - integer(1) :: np - double precision, parameter :: res(0:1) = (/1d0, -1d0/) - - np = phasemask(h1,s1) + phasemask(p1,s1) + phasemask(h2,s2) + phasemask(p2,s2) - if(p1 < h1) np = np + 1_1 - if(p2 < h2) np = np + 1_1 - - if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1 - get_phase_bi = res(iand(np,1_1)) -end subroutine - - - -! Selection single -! ---------------- - -subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) - use bitmasks - use selection_types - implicit none - BEGIN_DOC -! Select determinants connected to i_det by H - END_DOC - integer, intent(in) :: i_gen - integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) - double precision, intent(in) :: fock_diag_tmp(mo_tot_num) - double precision, intent(in) :: E0(N_states) - double precision, intent(inout) :: pt2(N_states) - type(selection_buffer), intent(inout) :: buf - - double precision :: vect(N_states, mo_tot_num) - logical :: bannedOrb(mo_tot_num) - integer :: i, j, k - integer :: h1,h2,s1,s2,i1,i2,ib,sp - integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2) - logical :: fullMatch, ok - - - do k=1,N_int - hole (k,1) = iand(psi_det_generators(k,1,i_gen), hole_mask(k,1)) - hole (k,2) = iand(psi_det_generators(k,2,i_gen), hole_mask(k,2)) - particle(k,1) = iand(not(psi_det_generators(k,1,i_gen)), particle_mask(k,1)) - particle(k,2) = iand(not(psi_det_generators(k,2,i_gen)), particle_mask(k,2)) - enddo - - ! Create lists of holes and particles - ! ----------------------------------- - - integer :: N_holes(2), N_particles(2) - integer :: hole_list(N_int*bit_kind_size,2) - integer :: particle_list(N_int*bit_kind_size,2) - - call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) - call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) - - do sp=1,2 - do i=1, N_holes(sp) - h1 = hole_list(i,sp) - call apply_hole(psi_det_generators(1,1,i_gen), sp, h1, mask, ok, N_int) - bannedOrb = .true. - do j=1,N_particles(sp) - bannedOrb(particle_list(j, sp)) = .false. - end do - call spot_hasBeen(mask, sp, psi_selectors, i_gen, N_det, bannedOrb, fullMatch) - if(fullMatch) cycle - vect = 0d0 - call splash_p(mask, sp, psi_selectors(1,1,i_gen), psi_phasemask(1,1,i_gen), psi_selectors_coef_transp(1,i_gen), N_det_selectors - i_gen + 1, bannedOrb, vect) - call fill_buffer_single(i_gen, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf) - end do - enddo -end subroutine - - -subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf) - use bitmasks - use selection_types - implicit none - - integer, intent(in) :: i_generator, sp, h1 - double precision, intent(in) :: vect(N_states, mo_tot_num) - logical, intent(in) :: bannedOrb(mo_tot_num) - double precision, intent(in) :: fock_diag_tmp(mo_tot_num) - double precision, intent(in) :: E0(N_states) - double precision, intent(inout) :: pt2(N_states) - type(selection_buffer), intent(inout) :: buf - logical :: ok - integer :: s1, s2, p1, p2, ib, istate - integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) - double precision :: e_pert, delta_E, val, Hii, max_e_pert, tmp - double precision, external :: diag_H_mat_elem_fock - - - call apply_hole(psi_det_generators(1,1,i_generator), sp, h1, mask, ok, N_int) - - do p1=1,mo_tot_num - if(bannedOrb(p1)) cycle - if(vect(1, p1) == 0d0) cycle - call apply_particle(mask, sp, p1, det, ok, N_int) - - Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) - max_e_pert = 0d0 - - do istate=1,N_states - val = vect(istate, p1) + vect(istate, p1) - delta_E = E0(istate) - Hii - tmp = dsqrt(delta_E * delta_E + val * val) - if (delta_E < 0.d0) then - tmp = -tmp - endif - e_pert = 0.5d0 * ( tmp - delta_E) - pt2(istate) += e_pert - if(dabs(e_pert) > dabs(max_e_pert)) max_e_pert = e_pert - end do - - if(dabs(max_e_pert) > buf%mini) then - call add_to_selection_buffer(buf, det, max_e_pert) - endif - end do -end subroutine - - -subroutine splash_p(mask, sp, det, phasemask, coefs, N_sel, bannedOrb, vect) - use bitmasks - implicit none - - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int,2,N_sel) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2, N_sel) - double precision, intent(in) :: coefs(N_states, N_sel) - integer, intent(in) :: sp, N_sel - logical, intent(inout) :: bannedOrb(mo_tot_num) - double precision, intent(inout) :: vect(N_states, mo_tot_num) - - integer :: i, j, h(0:2,2), p(0:3,2), nt - integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) - - do i=1,N_int - negMask(i,1) = not(mask(i,1)) - negMask(i,2) = not(mask(i,2)) - end do - - do i=1, N_sel - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt > 3) cycle - - do j=1,N_int - perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) - perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) - end do - - call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int) - call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int) - - call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int) - call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int) - - if(nt == 3) then - call get_m2(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) - else if(nt == 2) then - call get_m1(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) - else - call get_m0(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) - end if - end do -end subroutine - - -subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: vect(N_states, mo_tot_num) - integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) - integer :: i, j, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti - double precision :: hij - double precision, external :: get_phase_bi, integral8 - - integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) - integer, parameter :: turn2(2) = (/2,1/) - - if(h(0,sp) == 2) then - h1 = h(1, sp) - h2 = h(2, sp) - do i=1,3 - puti = p(i, sp) - if(bannedOrb(puti)) cycle - p1 = p(turn3_2(1,i), sp) - p2 = p(turn3_2(2,i), sp) - hij = integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2) - hij *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2) - vect(:, puti) += hij * coefs - end do - else if(h(0,sp) == 1) then - sfix = turn2(sp) - hfix = h(1,sfix) - pfix = p(1,sfix) - hmob = h(1,sp) - do j=1,2 - puti = p(j, sp) - if(bannedOrb(puti)) cycle - pmob = p(turn2(j), sp) - hij = integral8(pfix, pmob, hfix, hmob) - hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix) - vect(:, puti) += hij * coefs - end do - else - puti = p(1,sp) - if(.not. bannedOrb(puti)) then - sfix = turn2(sp) - p1 = p(1,sfix) - p2 = p(2,sfix) - h1 = h(1,sfix) - h2 = h(2,sfix) - hij = (integral8(p1,p2,h1,h2) - integral8(p2,p1,h1,h2)) - hij *= get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2) - vect(:, puti) += hij * coefs - end if - end if -end subroutine - - - -subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: vect(N_states, mo_tot_num) - integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) - integer :: i, hole, p1, p2, sh - logical :: ok, lbanned(mo_tot_num) - integer(bit_kind) :: det(N_int, 2) - double precision :: hij - double precision, external :: get_phase_bi, integral8 - - lbanned = bannedOrb - sh = 1 - if(h(0,2) == 1) sh = 2 - hole = h(1, sh) - lbanned(p(1,sp)) = .true. - if(p(0,sp) == 2) lbanned(p(2,sp)) = .true. - !print *, "SPm1", sp, sh - - p1 = p(1, sp) - - if(sp == sh) then - p2 = p(2, sp) - lbanned(p2) = .true. - - do i=1,hole-1 - if(lbanned(i)) cycle - hij = (integral8(p1, p2, i, hole) - integral8(p2, p1, i, hole)) - hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2) - vect(:,i) += hij * coefs - end do - do i=hole+1,mo_tot_num - if(lbanned(i)) cycle - hij = (integral8(p1, p2, hole, i) - integral8(p2, p1, hole, i)) - hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2) - vect(:,i) += hij * coefs - end do - - call apply_particle(mask, sp, p2, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - vect(:, p2) += hij * coefs - else - p2 = p(1, sh) - do i=1,mo_tot_num - if(lbanned(i)) cycle - hij = integral8(p1, p2, i, hole) - hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2) - vect(:,i) += hij * coefs - end do - end if - - call apply_particle(mask, sp, p1, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - vect(:, p1) += hij * coefs -end subroutine - - -subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: vect(N_states, mo_tot_num) - integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) - integer :: i - logical :: ok, lbanned(mo_tot_num) - integer(bit_kind) :: det(N_int, 2) - double precision :: hij - - lbanned = bannedOrb - lbanned(p(1,sp)) = .true. - do i=1,mo_tot_num - if(lbanned(i)) cycle - call apply_particle(mask, sp, i, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - vect(:, i) += hij * coefs - end do -end subroutine - - -subroutine spot_hasBeen(mask, sp, det, i_gen, N, banned, fullMatch) - use bitmasks - implicit none - - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) - integer, intent(in) :: i_gen, N, sp - logical, intent(inout) :: banned(mo_tot_num) - logical, intent(out) :: fullMatch - - - integer :: i, j, na, nb, list(3), nt - integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) - - fullMatch = .false. - - do i=1,N_int - negMask(i,1) = not(mask(i,1)) - negMask(i,2) = not(mask(i,2)) - end do - - do i=1, N - nt = 0 - - do j=1, N_int - myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) - myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) - nt += popcnt(myMask(j, 1)) + popcnt(myMask(j, 2)) - end do - - if(nt > 3) cycle - - if(nt <= 2 .and. i < i_gen) then - fullMatch = .true. - return - end if - - call bitstring_to_list(myMask(1,sp), list(1), na, N_int) - - if(nt == 3 .and. i < i_gen) then - do j=1,na - banned(list(j)) = .true. - end do - else if(nt == 1 .and. na == 1) then - banned(list(1)) = .true. - end if - end do -end subroutine - - - - -! Selection double -! ---------------- - -subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) - use bitmasks - use selection_types - implicit none - - integer, intent(in) :: i_generator - integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) - double precision, intent(in) :: fock_diag_tmp(mo_tot_num) - double precision, intent(in) :: E0(N_states) - double precision, intent(inout) :: pt2(N_states) - type(selection_buffer), intent(inout) :: buf - - double precision :: mat(N_states, mo_tot_num, mo_tot_num) - integer :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii - integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2), pmask(N_int, 2) - logical :: fullMatch, ok - - integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2) - integer,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:) - integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :) - - allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det)) - allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), interesting(0:N_det_selectors), fullinteresting(0:N_det)) - - do k=1,N_int - hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1)) - hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2)) - particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1)) - particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2)) - enddo - - integer :: N_holes(2), N_particles(2) - integer :: hole_list(N_int*bit_kind_size,2) - integer :: particle_list(N_int*bit_kind_size,2) - - call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) - call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) - - - preinteresting(0) = 0 - prefullinteresting(0) = 0 - - do i=1,N_int - negMask(i,1) = not(psi_det_generators(i,1,i_generator)) - negMask(i,2) = not(psi_det_generators(i,2,i_generator)) - end do - - do i=1,N_det - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), psi_selectors(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), psi_selectors(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt <= 4) then - if(i <= N_det_selectors) then - preinteresting(0) += 1 - preinteresting(preinteresting(0)) = i - else if(nt <= 2) then - prefullinteresting(0) += 1 - prefullinteresting(prefullinteresting(0)) = i - end if - end if - end do - - - do s1=1,2 - do i1=N_holes(s1),1,-1 ! Generate low excitations first - h1 = hole_list(i1,s1) - call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int) - - do i=1,N_int - negMask(i,1) = not(pmask(i,1)) - negMask(i,2) = not(pmask(i,2)) - end do - - interesting(0) = 0 - fullinteresting(0) = 0 - - do ii=1,preinteresting(0) - i = preinteresting(ii) - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), psi_selectors(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), psi_selectors(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt <= 4) then - interesting(0) += 1 - interesting(interesting(0)) = i - minilist(:,:,interesting(0)) = psi_selectors(:,:,i) - if(nt <= 2) then - fullinteresting(0) += 1 - fullinteresting(fullinteresting(0)) = i - fullminilist(:,:,fullinteresting(0)) = psi_selectors(:,:,i) - end if - end if - end do - - do ii=1,prefullinteresting(0) - i = prefullinteresting(ii) - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), psi_selectors(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), psi_selectors(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt <= 2) then - fullinteresting(0) += 1 - fullinteresting(fullinteresting(0)) = i - fullminilist(:,:,fullinteresting(0)) = psi_selectors(:,:,i) - end if - end do - - do s2=s1,2 - sp = s1 - if(s1 /= s2) sp = 3 - - ib = 1 - if(s1 == s2) ib = i1+1 - do i2=N_holes(s2),ib,-1 ! Generate low excitations first - - h2 = hole_list(i2,s2) - call apply_hole(pmask, s2,h2, mask, ok, N_int) - - logical :: banned(mo_tot_num, mo_tot_num,2) - logical :: bannedOrb(mo_tot_num, 2) - - banned = .false. - - call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) - - if(fullMatch) cycle - - bannedOrb(1:mo_tot_num, 1:2) = .true. - do s3=1,2 - do i=1,N_particles(s3) - bannedOrb(particle_list(i,s3), s3) = .false. - enddo - enddo - - mat = 0d0 - call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting) - call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) - enddo - enddo - enddo - enddo -end subroutine - - -subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) - use bitmasks - use selection_types - implicit none - - integer, intent(in) :: i_generator, sp, h1, h2 - double precision, intent(in) :: mat(N_states, mo_tot_num, mo_tot_num) - logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num) - double precision, intent(in) :: fock_diag_tmp(mo_tot_num) - double precision, intent(in) :: E0(N_states) - double precision, intent(inout) :: pt2(N_states) - type(selection_buffer), intent(inout) :: buf - logical :: ok - integer :: s1, s2, p1, p2, ib, j, istate - integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) - double precision :: e_pert, delta_E, val, Hii, max_e_pert,tmp - double precision, external :: diag_H_mat_elem_fock - - logical, external :: detEq - - - if(sp == 3) then - s1 = 1 - s2 = 2 - else - s1 = sp - s2 = sp - end if - - call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int) - - do p1=1,mo_tot_num - if(bannedOrb(p1, s1)) cycle - ib = 1 - if(sp /= 3) ib = p1+1 - do p2=ib,mo_tot_num - if(bannedOrb(p2, s2)) cycle - if(banned(p1,p2)) cycle - if(mat(1, p1, p2) == 0d0) cycle - call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) - logical, external :: is_in_wavefunction - - if (do_ddci) then - logical, external :: is_a_two_holes_two_particles - if (is_a_two_holes_two_particles(det)) then - cycle - endif - endif - - Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) - max_e_pert = 0d0 - - do istate=1,N_states - delta_E = E0(istate) - Hii - val = mat(istate, p1, p2) + mat(istate, p1, p2) - tmp = dsqrt(delta_E * delta_E + val * val) - if (delta_E < 0.d0) then - tmp = -tmp - endif - e_pert = 0.5d0 * ( tmp - delta_E) - pt2(istate) = pt2(istate) + e_pert - max_e_pert = min(e_pert,max_e_pert) - end do - - if(dabs(max_e_pert) > buf%mini) then - call add_to_selection_buffer(buf, det, max_e_pert) - end if - end do - end do -end subroutine - - -subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting) - use bitmasks - implicit none - - integer, intent(in) :: interesting(0:N_sel) - - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel) - integer, intent(in) :: sp, i_gen, N_sel - logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2) - double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) - - integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt - integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) -! logical :: bandon -! -! bandon = .false. - mat = 0d0 - - do i=1,N_int - negMask(i,1) = not(mask(i,1)) - negMask(i,2) = not(mask(i,2)) - end do - - do i=1, N_sel ! interesting(0) - !i = interesting(ii) - - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt > 4) cycle - - do j=1,N_int - perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) - perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) - end do - - call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int) - call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int) - - call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int) - call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int) - - if(interesting(i) < i_gen) then - if(nt == 4) call past_d2(banned, p, sp) - if(nt == 3) call past_d1(bannedOrb, p) - else - if(interesting(i) == i_gen) then -! bandon = .true. - if(sp == 3) then - banned(:,:,2) = transpose(banned(:,:,1)) - else - do k=1,mo_tot_num - do l=k+1,mo_tot_num - banned(l,k,1) = banned(k,l,1) - end do - end do - end if - end if - if(nt == 4) then - call get_d2(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) - else if(nt == 3) then - call get_d1(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) - else - call get_d0(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) - end if - end if - end do -end subroutine - - -subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) - integer, intent(in) :: h(0:2,2), p(0:4,2), sp - - double precision, external :: get_phase_bi, integral8 - - integer :: i, j, tip, ma, mi, puti, putj - integer :: h1, h2, p1, p2, i1, i2 - double precision :: hij, phase - - integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/)) - integer, parameter :: turn2(2) = (/2, 1/) - integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) - - integer :: bant - bant = 1 - - tip = p(0,1) * p(0,2) - - ma = sp - if(p(0,1) > p(0,2)) ma = 1 - if(p(0,1) < p(0,2)) ma = 2 - mi = mod(ma, 2) + 1 - - if(sp == 3) then - if(ma == 2) bant = 2 - - if(tip == 3) then - puti = p(1, mi) - do i = 1, 3 - putj = p(i, ma) - if(banned(putj,puti,bant)) cycle - i1 = turn3(1,i) - i2 = turn3(2,i) - p1 = p(i1, ma) - p2 = p(i2, ma) - h1 = h(1, ma) - h2 = h(2, ma) - - hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) - if(ma == 1) then - mat(:, putj, puti) += coefs * hij - else - mat(:, puti, putj) += coefs * hij - end if - end do - else - do i = 1,2 - do j = 1,2 - puti = p(i, 1) - putj = p(j, 2) - - if(banned(puti,putj,bant)) cycle - p1 = p(turn2(i), 1) - p2 = p(turn2(j), 2) - h1 = h(1,1) - h2 = h(1,2) - - hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) - mat(:, puti, putj) += coefs * hij - end do - end do - end if - - else - if(tip == 0) then - h1 = h(1, ma) - h2 = h(2, ma) - do i=1,3 - puti = p(i, ma) - do j=i+1,4 - putj = p(j, ma) - if(banned(puti,putj,1)) cycle - - i1 = turn2d(1, i, j) - i2 = turn2d(2, i, j) - p1 = p(i1, ma) - p2 = p(i2, ma) - hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) - mat(:, puti, putj) += coefs * hij - end do - end do - else if(tip == 3) then - h1 = h(1, mi) - h2 = h(1, ma) - p1 = p(1, mi) - do i=1,3 - puti = p(turn3(1,i), ma) - putj = p(turn3(2,i), ma) - if(banned(puti,putj,1)) cycle - p2 = p(i, ma) - - hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2) - mat(:, min(puti, putj), max(puti, putj)) += coefs * hij - end do - else ! tip == 4 - puti = p(1, sp) - putj = p(2, sp) - if(.not. banned(puti,putj,1)) then - p1 = p(1, mi) - p2 = p(2, mi) - h1 = h(1, mi) - h2 = h(2, mi) - hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2) - mat(:, puti, putj) += coefs * hij - end if - end if - end if -end subroutine - - -subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) - integer(1),intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) - integer(bit_kind) :: det(N_int, 2) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) - double precision :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num) - double precision, external :: get_phase_bi, integral8 - - logical :: lbanned(mo_tot_num, 2), ok - integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, hfix, pfix, h1, h2, p1, p2, ib - - integer, intent(in) :: h(0:2,2), p(0:4,2), sp - - integer, parameter :: turn2(2) = (/2,1/) - integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) - - integer :: bant - - - lbanned = bannedOrb - - do i=1, p(0,1) - lbanned(p(i,1), 1) = .true. - end do - do i=1, p(0,2) - lbanned(p(i,2), 2) = .true. - end do - - ma = 1 - if(p(0,2) >= 2) ma = 2 - mi = turn2(ma) - - bant = 1 - - if(sp == 3) then - !move MA - if(ma == 2) bant = 2 - puti = p(1,mi) - hfix = h(1,ma) - p1 = p(1,ma) - p2 = p(2,ma) - if(.not. bannedOrb(puti, mi)) then - tmp_row = 0d0 - do putj=1, hfix-1 - if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle - hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) - tmp_row(1:N_states,putj) += hij * coefs(1:N_states) - end do - do putj=hfix+1, mo_tot_num - if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle - hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) - tmp_row(1:N_states,putj) += hij * coefs(1:N_states) - end do - - if(ma == 1) then - mat(1:N_states,1:mo_tot_num,puti) += tmp_row(1:N_states,1:mo_tot_num) - else - mat(1:N_states,puti,1:mo_tot_num) += tmp_row(1:N_states,1:mo_tot_num) - end if - end if - - !MOVE MI - pfix = p(1,mi) - tmp_row = 0d0 - tmp_row2 = 0d0 - do puti=1,mo_tot_num - if(lbanned(puti,mi)) cycle - !p1 fixed - putj = p1 - if(.not. banned(putj,puti,bant)) then - hij = integral8(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix) - tmp_row(:,puti) += hij * coefs - end if - - putj = p2 - if(.not. banned(putj,puti,bant)) then - hij = integral8(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix) - tmp_row2(:,puti) += hij * coefs - end if - end do - - if(mi == 1) then - mat(:,:,p1) += tmp_row(:,:) - mat(:,:,p2) += tmp_row2(:,:) - else - mat(:,p1,:) += tmp_row(:,:) - mat(:,p2,:) += tmp_row2(:,:) - end if - else - if(p(0,ma) == 3) then - do i=1,3 - hfix = h(1,ma) - puti = p(i, ma) - p1 = p(turn3(1,i), ma) - p2 = p(turn3(2,i), ma) - tmp_row = 0d0 - do putj=1,hfix-1 - if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle - hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) - tmp_row(:,putj) += hij * coefs - end do - do putj=hfix+1,mo_tot_num - if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle - hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) - tmp_row(:,putj) += hij * coefs - end do - - mat(:, :puti-1, puti) += tmp_row(:,:puti-1) - mat(:, puti, puti:) += tmp_row(:,puti:) - end do - else - hfix = h(1,mi) - pfix = p(1,mi) - p1 = p(1,ma) - p2 = p(2,ma) - tmp_row = 0d0 - tmp_row2 = 0d0 - do puti=1,mo_tot_num - if(lbanned(puti,ma)) cycle - putj = p2 - if(.not. banned(puti,putj,1)) then - hij = integral8(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1) - tmp_row(:,puti) += hij * coefs - end if - - putj = p1 - if(.not. banned(puti,putj,1)) then - hij = integral8(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2) - tmp_row2(:,puti) += hij * coefs - end if - end do - mat(:,:p2-1,p2) += tmp_row(:,:p2-1) - mat(:,p2,p2:) += tmp_row(:,p2:) - mat(:,:p1-1,p1) += tmp_row2(:,:p1-1) - mat(:,p1,p1:) += tmp_row2(:,p1:) - end if - end if - - !! MONO - if(sp == 3) then - s1 = 1 - s2 = 2 - else - s1 = sp - s2 = sp - end if - - do i1=1,p(0,s1) - ib = 1 - if(s1 == s2) ib = i1+1 - do i2=ib,p(0,s2) - p1 = p(i1,s1) - p2 = p(i2,s2) - if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle - call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - mat(:, p1, p2) += coefs * hij - end do - end do -end subroutine - - - - -subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) - integer(bit_kind) :: det(N_int, 2) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) - integer, intent(in) :: h(0:2,2), p(0:4,2), sp - - integer :: i, j, s, h1, h2, p1, p2, puti, putj - double precision :: hij, phase - double precision, external :: get_phase_bi, integral8 - logical :: ok - - integer :: bant - bant = 1 - - - if(sp == 3) then ! AB - h1 = p(1,1) - h2 = p(1,2) - do p1=1, mo_tot_num - if(bannedOrb(p1, 1)) cycle - do p2=1, mo_tot_num - if(bannedOrb(p2,2)) cycle - if(banned(p1, p2, bant)) cycle ! rentable? - if(p1 == h1 .or. p2 == h2) then - call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - else - hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) - phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) - end if - mat(:, p1, p2) += coefs(:) * hij - end do - end do - else ! AA BB - p1 = p(1,sp) - p2 = p(2,sp) - do puti=1, mo_tot_num - if(bannedOrb(puti, sp)) cycle - do putj=puti+1, mo_tot_num - if(bannedOrb(putj, sp)) cycle - if(banned(puti, putj, bant)) cycle ! rentable? - if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then - call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - else - hij = (integral8(p1, p2, puti, putj) - integral8(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2) - end if - mat(:, puti, putj) += coefs(:) * hij - end do - end do - end if -end subroutine - - -subroutine past_d1(bannedOrb, p) - use bitmasks - implicit none - - logical, intent(inout) :: bannedOrb(mo_tot_num, 2) - integer, intent(in) :: p(0:4, 2) - integer :: i,s - - do s = 1, 2 - do i = 1, p(0, s) - bannedOrb(p(i, s), s) = .true. - end do - end do -end subroutine - - -subroutine past_d2(banned, p, sp) - use bitmasks - implicit none - - logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) - integer, intent(in) :: p(0:4, 2), sp - integer :: i,j - - if(sp == 3) then - do i=1,p(0,1) - do j=1,p(0,2) - banned(p(i,1), p(j,2)) = .true. - end do - end do - else - do i=1,p(0, sp) - do j=1,i-1 - banned(p(j,sp), p(i,sp)) = .true. - banned(p(i,sp), p(j,sp)) = .true. - end do - end do - end if -end subroutine - - - -subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting) - use bitmasks - implicit none - - integer, intent(in) :: interesting(0:N) - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) - integer, intent(in) :: i_gen, N - logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) - logical, intent(out) :: fullMatch - - - integer :: i, j, na, nb, list(3) - integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) - - fullMatch = .false. - - do i=1,N_int - negMask(i,1) = not(mask(i,1)) - negMask(i,2) = not(mask(i,2)) - end do - - genl : do i=1, N - do j=1, N_int - if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl - if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl - end do - - if(interesting(i) < i_gen) then - fullMatch = .true. - return - end if - - do j=1, N_int - myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) - myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) - end do - - call bitstring_to_list(myMask(1,1), list(1), na, N_int) - call bitstring_to_list(myMask(1,2), list(na+1), nb, N_int) - banned(list(1), list(2)) = .true. - end do genl -end subroutine - - -subroutine ZMQ_selection(N_in, pt2) - use f77_zmq - use selection_types - - implicit none - - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - integer, intent(in) :: N_in - type(selection_buffer) :: b - integer :: i, N - integer, external :: omp_get_thread_num - double precision, intent(out) :: pt2(N_states) - integer, parameter :: maxtasks=10000 - - - N = max(N_in,1) - if (.True.) then - PROVIDE pt2_e0_denominator - provide nproc - call new_parallel_job(zmq_to_qp_run_socket,"selection") - call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator)) - call create_selection_buffer(N, N*2, b) - endif - - character*(20*maxtasks) :: task - task = ' ' - - integer :: k - k=0 - do i= 1, N_det_generators - k = k+1 - write(task(20*(k-1)+1:20*k),'(I9,1X,I9,''|'')') i, N - k = k+20 - if (k>20*maxtasks) then - k=0 - call add_task_to_taskserver(zmq_to_qp_run_socket,task) - endif - enddo - if (k > 0) then - call add_task_to_taskserver(zmq_to_qp_run_socket,task) - endif - call zmq_set_running(zmq_to_qp_run_socket) - - !$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1) - i = omp_get_thread_num() - if (i==0) then - call selection_collector(b, pt2) - else - call selection_slave_inproc(i) - endif - !$OMP END PARALLEL - call end_parallel_job(zmq_to_qp_run_socket, 'selection') - if (N_in > 0) then - call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN - call copy_H_apply_buffer_to_wf() - if (s2_eig) then - call make_s2_eigenfunction - endif - call save_wavefunction - endif -end subroutine - - -subroutine selection_slave_inproc(i) - implicit none - integer, intent(in) :: i - - call run_selection_slave(1,i,pt2_e0_denominator) -end - -subroutine selection_collector(b, pt2) - use f77_zmq - use selection_types - use bitmasks - implicit none - - - type(selection_buffer), intent(inout) :: b - double precision, intent(out) :: pt2(N_states) - double precision :: pt2_mwen(N_states) - integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - - integer(ZMQ_PTR), external :: new_zmq_pull_socket - integer(ZMQ_PTR) :: zmq_socket_pull - - integer :: msg_size, rc, more - integer :: acc, i, j, robin, N, ntask - double precision, allocatable :: val(:) - integer(bit_kind), allocatable :: det(:,:,:) - integer, allocatable :: task_id(:) - integer :: done - real :: time, time0 - zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - zmq_socket_pull = new_zmq_pull_socket() - allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det)) - done = 0 - more = 1 - pt2(:) = 0d0 - call CPU_TIME(time0) - do while (more == 1) - call pull_selection_results(zmq_socket_pull, pt2_mwen, val(1), det(1,1,1), N, task_id, ntask) - pt2 += pt2_mwen - do i=1, N - call add_to_selection_buffer(b, det(1,1,i), val(i)) - end do - - do i=1, ntask - if(task_id(i) == 0) then - print *, "Error in collector" - endif - call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more) - end do - done += ntask - call CPU_TIME(time) -! print *, "DONE" , done, time - time0 - end do - - - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - call end_zmq_pull_socket(zmq_socket_pull) - call sort_selection_buffer(b) -end subroutine - - +use bitmasks + + +double precision function integral8(i,j,k,l) + implicit none + + integer, intent(in) :: i,j,k,l + double precision, external :: get_mo_bielec_integral + integer :: ii + ii = l-mo_integrals_cache_min + ii = ior(ii, k-mo_integrals_cache_min) + ii = ior(ii, j-mo_integrals_cache_min) + ii = ior(ii, i-mo_integrals_cache_min) + if (iand(ii, -64) /= 0) then + integral8 = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) + else + ii = l-mo_integrals_cache_min + ii = ior( ishft(ii,6), k-mo_integrals_cache_min) + ii = ior( ishft(ii,6), j-mo_integrals_cache_min) + ii = ior( ishft(ii,6), i-mo_integrals_cache_min) + integral8 = mo_integrals_cache(ii) + endif +end function + + +BEGIN_PROVIDER [ integer(1), psi_phasemask, (N_int*bit_kind_size, 2, N_det)] + use bitmasks + implicit none + + integer :: i + do i=1, N_det + call get_mask_phase(psi_selectors(1,1,i), psi_phasemask(1,1,i)) + end do +END_PROVIDER + + +subroutine assert(cond, msg) + character(*), intent(in) :: msg + logical, intent(in) :: cond + + if(.not. cond) then + print *, "assert fail: "//msg + stop + end if +end subroutine + + +subroutine get_mask_phase(det, phasemask) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: det(N_int, 2) + integer(1), intent(out) :: phasemask(N_int*bit_kind_size, 2) + integer :: s, ni, i + logical :: change + + phasemask = 0_1 + do s=1,2 + change = .false. + do ni=1,N_int + do i=0,bit_kind_size-1 + if(BTEST(det(ni, s), i)) change = .not. change + if(change) phasemask((ni-1)*bit_kind_size + i + 1, s) = 1_1 + end do + end do + end do +end subroutine + + +subroutine select_connected(i_generator,E0,pt2,b) + use bitmasks + use selection_types + implicit none + integer, intent(in) :: i_generator + type(selection_buffer), intent(inout) :: b + double precision, intent(inout) :: pt2(N_states) + integer :: k,l + double precision, intent(in) :: E0(N_states) + + integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2) + double precision :: fock_diag_tmp(2,mo_tot_num+1) + + call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int) + + do l=1,N_generators_bitmask + do k=1,N_int + hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator)) + hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator)) + particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) ) + particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) ) + + enddo + call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b) + call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b) + enddo +end subroutine + + +double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2) + use bitmasks + implicit none + + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) + integer, intent(in) :: s1, s2, h1, h2, p1, p2 + logical :: change + integer(1) :: np + double precision, parameter :: res(0:1) = (/1d0, -1d0/) + + np = phasemask(h1,s1) + phasemask(p1,s1) + phasemask(h2,s2) + phasemask(p2,s2) + if(p1 < h1) np = np + 1_1 + if(p2 < h2) np = np + 1_1 + + if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1 + get_phase_bi = res(iand(np,1_1)) +end function + + + +! Selection single +! ---------------- + +subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) + use bitmasks + use selection_types + implicit none + BEGIN_DOC +! Select determinants connected to i_det by H + END_DOC + integer, intent(in) :: i_gen + integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) + double precision, intent(in) :: fock_diag_tmp(mo_tot_num) + double precision, intent(in) :: E0(N_states) + double precision, intent(inout) :: pt2(N_states) + type(selection_buffer), intent(inout) :: buf + + double precision :: vect(N_states, mo_tot_num) + logical :: bannedOrb(mo_tot_num) + integer :: i, j, k + integer :: h1,h2,s1,s2,i1,i2,ib,sp + integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2) + logical :: fullMatch, ok + + + do k=1,N_int + hole (k,1) = iand(psi_det_generators(k,1,i_gen), hole_mask(k,1)) + hole (k,2) = iand(psi_det_generators(k,2,i_gen), hole_mask(k,2)) + particle(k,1) = iand(not(psi_det_generators(k,1,i_gen)), particle_mask(k,1)) + particle(k,2) = iand(not(psi_det_generators(k,2,i_gen)), particle_mask(k,2)) + enddo + + ! Create lists of holes and particles + ! ----------------------------------- + + integer :: N_holes(2), N_particles(2) + integer :: hole_list(N_int*bit_kind_size,2) + integer :: particle_list(N_int*bit_kind_size,2) + + call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) + call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) + + do sp=1,2 + do i=1, N_holes(sp) + h1 = hole_list(i,sp) + call apply_hole(psi_det_generators(1,1,i_gen), sp, h1, mask, ok, N_int) + bannedOrb = .true. + do j=1,N_particles(sp) + bannedOrb(particle_list(j, sp)) = .false. + end do + call spot_hasBeen(mask, sp, psi_selectors, i_gen, N_det, bannedOrb, fullMatch) + if(fullMatch) cycle + vect = 0d0 + call splash_p(mask, sp, psi_selectors(1,1,i_gen), psi_phasemask(1,1,i_gen), psi_selectors_coef_transp(1,i_gen), N_det_selectors - i_gen + 1, bannedOrb, vect) + call fill_buffer_single(i_gen, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf) + end do + enddo +end subroutine + + +subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf) + use bitmasks + use selection_types + implicit none + + integer, intent(in) :: i_generator, sp, h1 + double precision, intent(in) :: vect(N_states, mo_tot_num) + logical, intent(in) :: bannedOrb(mo_tot_num) + double precision, intent(in) :: fock_diag_tmp(mo_tot_num) + double precision, intent(in) :: E0(N_states) + double precision, intent(inout) :: pt2(N_states) + type(selection_buffer), intent(inout) :: buf + logical :: ok + integer :: s1, s2, p1, p2, ib, istate + integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) + double precision :: e_pert, delta_E, val, Hii, max_e_pert, tmp + double precision, external :: diag_H_mat_elem_fock + + + call apply_hole(psi_det_generators(1,1,i_generator), sp, h1, mask, ok, N_int) + + do p1=1,mo_tot_num + if(bannedOrb(p1)) cycle + if(vect(1, p1) == 0d0) cycle + call apply_particle(mask, sp, p1, det, ok, N_int) + + Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) + max_e_pert = 0d0 + + do istate=1,N_states + val = vect(istate, p1) + vect(istate, p1) + delta_E = E0(istate) - Hii + tmp = dsqrt(delta_E * delta_E + val * val) + if (delta_E < 0.d0) then + tmp = -tmp + endif + e_pert = 0.5d0 * ( tmp - delta_E) + pt2(istate) += e_pert + if(dabs(e_pert) > dabs(max_e_pert)) max_e_pert = e_pert + end do + + if(dabs(max_e_pert) > buf%mini) then + call add_to_selection_buffer(buf, det, max_e_pert) + endif + end do +end subroutine + + +subroutine splash_p(mask, sp, det, phasemask, coefs, N_sel, bannedOrb, vect) + use bitmasks + implicit none + + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int,2,N_sel) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2, N_sel) + double precision, intent(in) :: coefs(N_states, N_sel) + integer, intent(in) :: sp, N_sel + logical, intent(inout) :: bannedOrb(mo_tot_num) + double precision, intent(inout) :: vect(N_states, mo_tot_num) + + integer :: i, j, h(0:2,2), p(0:3,2), nt + integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + do i=1, N_sel + nt = 0 + do j=1,N_int + mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) + nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt > 3) cycle + + do j=1,N_int + perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) + perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) + end do + + call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int) + call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int) + + call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int) + call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int) + + if(nt == 3) then + call get_m2(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) + else if(nt == 2) then + call get_m1(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) + else + call get_m0(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) + end if + end do +end subroutine + + +subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) + logical, intent(in) :: bannedOrb(mo_tot_num) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: vect(N_states, mo_tot_num) + integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) + integer :: i, j, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti + double precision :: hij + double precision, external :: get_phase_bi, integral8 + + integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + integer, parameter :: turn2(2) = (/2,1/) + + if(h(0,sp) == 2) then + h1 = h(1, sp) + h2 = h(2, sp) + do i=1,3 + puti = p(i, sp) + if(bannedOrb(puti)) cycle + p1 = p(turn3_2(1,i), sp) + p2 = p(turn3_2(2,i), sp) + hij = integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2) + hij *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2) + vect(:, puti) += hij * coefs + end do + else if(h(0,sp) == 1) then + sfix = turn2(sp) + hfix = h(1,sfix) + pfix = p(1,sfix) + hmob = h(1,sp) + do j=1,2 + puti = p(j, sp) + if(bannedOrb(puti)) cycle + pmob = p(turn2(j), sp) + hij = integral8(pfix, pmob, hfix, hmob) + hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix) + vect(:, puti) += hij * coefs + end do + else + puti = p(1,sp) + if(.not. bannedOrb(puti)) then + sfix = turn2(sp) + p1 = p(1,sfix) + p2 = p(2,sfix) + h1 = h(1,sfix) + h2 = h(2,sfix) + hij = (integral8(p1,p2,h1,h2) - integral8(p2,p1,h1,h2)) + hij *= get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2) + vect(:, puti) += hij * coefs + end if + end if +end subroutine + + + +subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) + logical, intent(in) :: bannedOrb(mo_tot_num) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: vect(N_states, mo_tot_num) + integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) + integer :: i, hole, p1, p2, sh + logical :: ok, lbanned(mo_tot_num) + integer(bit_kind) :: det(N_int, 2) + double precision :: hij + double precision, external :: get_phase_bi, integral8 + + lbanned = bannedOrb + sh = 1 + if(h(0,2) == 1) sh = 2 + hole = h(1, sh) + lbanned(p(1,sp)) = .true. + if(p(0,sp) == 2) lbanned(p(2,sp)) = .true. + !print *, "SPm1", sp, sh + + p1 = p(1, sp) + + if(sp == sh) then + p2 = p(2, sp) + lbanned(p2) = .true. + + do i=1,hole-1 + if(lbanned(i)) cycle + hij = (integral8(p1, p2, i, hole) - integral8(p2, p1, i, hole)) + hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2) + vect(:,i) += hij * coefs + end do + do i=hole+1,mo_tot_num + if(lbanned(i)) cycle + hij = (integral8(p1, p2, hole, i) - integral8(p2, p1, hole, i)) + hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2) + vect(:,i) += hij * coefs + end do + + call apply_particle(mask, sp, p2, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + vect(:, p2) += hij * coefs + else + p2 = p(1, sh) + do i=1,mo_tot_num + if(lbanned(i)) cycle + hij = integral8(p1, p2, i, hole) + hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2) + vect(:,i) += hij * coefs + end do + end if + + call apply_particle(mask, sp, p1, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + vect(:, p1) += hij * coefs +end subroutine + + +subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) + logical, intent(in) :: bannedOrb(mo_tot_num) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: vect(N_states, mo_tot_num) + integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) + integer :: i + logical :: ok, lbanned(mo_tot_num) + integer(bit_kind) :: det(N_int, 2) + double precision :: hij + + lbanned = bannedOrb + lbanned(p(1,sp)) = .true. + do i=1,mo_tot_num + if(lbanned(i)) cycle + call apply_particle(mask, sp, i, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + vect(:, i) += hij * coefs + end do +end subroutine + + +subroutine spot_hasBeen(mask, sp, det, i_gen, N, banned, fullMatch) + use bitmasks + implicit none + + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) + integer, intent(in) :: i_gen, N, sp + logical, intent(inout) :: banned(mo_tot_num) + logical, intent(out) :: fullMatch + + + integer :: i, j, na, nb, list(3), nt + integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) + + fullMatch = .false. + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + do i=1, N + nt = 0 + + do j=1, N_int + myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) + myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) + nt += popcnt(myMask(j, 1)) + popcnt(myMask(j, 2)) + end do + + if(nt > 3) cycle + + if(nt <= 2 .and. i < i_gen) then + fullMatch = .true. + return + end if + + call bitstring_to_list(myMask(1,sp), list(1), na, N_int) + + if(nt == 3 .and. i < i_gen) then + do j=1,na + banned(list(j)) = .true. + end do + else if(nt == 1 .and. na == 1) then + banned(list(1)) = .true. + end if + end do +end subroutine + + + + +! Selection double +! ---------------- + +subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) + use bitmasks + use selection_types + implicit none + + integer, intent(in) :: i_generator + integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) + double precision, intent(in) :: fock_diag_tmp(mo_tot_num) + double precision, intent(in) :: E0(N_states) + double precision, intent(inout) :: pt2(N_states) + type(selection_buffer), intent(inout) :: buf + + double precision :: mat(N_states, mo_tot_num, mo_tot_num) + integer :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii + integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2), pmask(N_int, 2) + logical :: fullMatch, ok + + integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2) + integer,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:) + integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :) + + allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det)) + allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), interesting(0:N_det_selectors), fullinteresting(0:N_det)) + + do k=1,N_int + hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1)) + hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2)) + particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1)) + particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2)) + enddo + + integer :: N_holes(2), N_particles(2) + integer :: hole_list(N_int*bit_kind_size,2) + integer :: particle_list(N_int*bit_kind_size,2) + + call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) + call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) + + + preinteresting(0) = 0 + prefullinteresting(0) = 0 + + do i=1,N_int + negMask(i,1) = not(psi_det_generators(i,1,i_generator)) + negMask(i,2) = not(psi_det_generators(i,2,i_generator)) + end do + + do i=1,N_det + nt = 0 + do j=1,N_int + mobMask(j,1) = iand(negMask(j,1), psi_selectors(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), psi_selectors(j,2,i)) + nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt <= 4) then + if(i <= N_det_selectors) then + preinteresting(0) += 1 + preinteresting(preinteresting(0)) = i + else if(nt <= 2) then + prefullinteresting(0) += 1 + prefullinteresting(prefullinteresting(0)) = i + end if + end if + end do + + + do s1=1,2 + do i1=N_holes(s1),1,-1 ! Generate low excitations first + h1 = hole_list(i1,s1) + call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int) + + do i=1,N_int + negMask(i,1) = not(pmask(i,1)) + negMask(i,2) = not(pmask(i,2)) + end do + + interesting(0) = 0 + fullinteresting(0) = 0 + + do ii=1,preinteresting(0) + i = preinteresting(ii) + nt = 0 + do j=1,N_int + mobMask(j,1) = iand(negMask(j,1), psi_selectors(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), psi_selectors(j,2,i)) + nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt <= 4) then + interesting(0) += 1 + interesting(interesting(0)) = i + minilist(:,:,interesting(0)) = psi_selectors(:,:,i) + if(nt <= 2) then + fullinteresting(0) += 1 + fullinteresting(fullinteresting(0)) = i + fullminilist(:,:,fullinteresting(0)) = psi_selectors(:,:,i) + end if + end if + end do + + do ii=1,prefullinteresting(0) + i = prefullinteresting(ii) + nt = 0 + do j=1,N_int + mobMask(j,1) = iand(negMask(j,1), psi_selectors(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), psi_selectors(j,2,i)) + nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt <= 2) then + fullinteresting(0) += 1 + fullinteresting(fullinteresting(0)) = i + fullminilist(:,:,fullinteresting(0)) = psi_selectors(:,:,i) + end if + end do + + do s2=s1,2 + sp = s1 + if(s1 /= s2) sp = 3 + + ib = 1 + if(s1 == s2) ib = i1+1 + do i2=N_holes(s2),ib,-1 ! Generate low excitations first + + h2 = hole_list(i2,s2) + call apply_hole(pmask, s2,h2, mask, ok, N_int) + + logical :: banned(mo_tot_num, mo_tot_num,2) + logical :: bannedOrb(mo_tot_num, 2) + + banned = .false. + + call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) + + if(fullMatch) cycle + + bannedOrb(1:mo_tot_num, 1:2) = .true. + do s3=1,2 + do i=1,N_particles(s3) + bannedOrb(particle_list(i,s3), s3) = .false. + enddo + enddo + + mat = 0d0 + call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting) + call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) + enddo + enddo + enddo + enddo +end subroutine + + +subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) + use bitmasks + use selection_types + implicit none + + integer, intent(in) :: i_generator, sp, h1, h2 + double precision, intent(in) :: mat(N_states, mo_tot_num, mo_tot_num) + logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num) + double precision, intent(in) :: fock_diag_tmp(mo_tot_num) + double precision, intent(in) :: E0(N_states) + double precision, intent(inout) :: pt2(N_states) + type(selection_buffer), intent(inout) :: buf + logical :: ok + integer :: s1, s2, p1, p2, ib, j, istate + integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) + double precision :: e_pert, delta_E, val, Hii, max_e_pert,tmp + double precision, external :: diag_H_mat_elem_fock + + logical, external :: detEq + + + if(sp == 3) then + s1 = 1 + s2 = 2 + else + s1 = sp + s2 = sp + end if + + call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int) + + do p1=1,mo_tot_num + if(bannedOrb(p1, s1)) cycle + ib = 1 + if(sp /= 3) ib = p1+1 + do p2=ib,mo_tot_num + if(bannedOrb(p2, s2)) cycle + if(banned(p1,p2)) cycle + if(mat(1, p1, p2) == 0d0) cycle + call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) +logical, external :: is_in_wavefunction +if (is_in_wavefunction(det,N_int)) then + cycle +endif + + + Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) + max_e_pert = 0d0 + + do istate=1,N_states + delta_E = E0(istate) - Hii + val = mat(istate, p1, p2) + mat(istate, p1, p2) + tmp = dsqrt(delta_E * delta_E + val * val) + if (delta_E < 0.d0) then + tmp = -tmp + endif + e_pert = 0.5d0 * ( tmp - delta_E) + pt2(istate) = pt2(istate) + e_pert + max_e_pert = min(e_pert,max_e_pert) + end do + + if(dabs(max_e_pert) > buf%mini) then + call add_to_selection_buffer(buf, det, max_e_pert) + end if + end do + end do +end subroutine + + +subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting) + use bitmasks + implicit none + + integer, intent(in) :: interesting(0:N_sel) + + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel) + integer, intent(in) :: sp, i_gen, N_sel + logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2) + double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) + + integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt + integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) +! logical :: bandon +! +! bandon = .false. + mat = 0d0 + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + do i=1, N_sel ! interesting(0) + !i = interesting(ii) + + nt = 0 + do j=1,N_int + mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) + nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt > 4) cycle + + do j=1,N_int + perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) + perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) + end do + + call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int) + call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int) + + call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int) + call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int) + + if(interesting(i) < i_gen) then + if(nt == 4) call past_d2(banned, p, sp) + if(nt == 3) call past_d1(bannedOrb, p) + else + if(interesting(i) == i_gen) then +! bandon = .true. + if(sp == 3) then + banned(:,:,2) = transpose(banned(:,:,1)) + else + do k=1,mo_tot_num + do l=k+1,mo_tot_num + banned(l,k,1) = banned(k,l,1) + end do + end do + end if + end if + if(nt == 4) then + call get_d2(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) + else if(nt == 3) then + call get_d1(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) + else + call get_d0(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) + end if + end if + end do +end subroutine + + +subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) + logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + double precision, external :: get_phase_bi, integral8 + + integer :: i, j, tip, ma, mi, puti, putj + integer :: h1, h2, p1, p2, i1, i2 + double precision :: hij, phase + + integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/)) + integer, parameter :: turn2(2) = (/2, 1/) + integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + + integer :: bant + bant = 1 + + tip = p(0,1) * p(0,2) + + ma = sp + if(p(0,1) > p(0,2)) ma = 1 + if(p(0,1) < p(0,2)) ma = 2 + mi = mod(ma, 2) + 1 + + if(sp == 3) then + if(ma == 2) bant = 2 + + if(tip == 3) then + puti = p(1, mi) + do i = 1, 3 + putj = p(i, ma) + if(banned(putj,puti,bant)) cycle + i1 = turn3(1,i) + i2 = turn3(2,i) + p1 = p(i1, ma) + p2 = p(i2, ma) + h1 = h(1, ma) + h2 = h(2, ma) + + hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) + if(ma == 1) then + mat(:, putj, puti) += coefs * hij + else + mat(:, puti, putj) += coefs * hij + end if + end do + else + do i = 1,2 + do j = 1,2 + puti = p(i, 1) + putj = p(j, 2) + + if(banned(puti,putj,bant)) cycle + p1 = p(turn2(i), 1) + p2 = p(turn2(j), 2) + h1 = h(1,1) + h2 = h(1,2) + + hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) + mat(:, puti, putj) += coefs * hij + end do + end do + end if + + else + if(tip == 0) then + h1 = h(1, ma) + h2 = h(2, ma) + do i=1,3 + puti = p(i, ma) + do j=i+1,4 + putj = p(j, ma) + if(banned(puti,putj,1)) cycle + + i1 = turn2d(1, i, j) + i2 = turn2d(2, i, j) + p1 = p(i1, ma) + p2 = p(i2, ma) + hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) + mat(:, puti, putj) += coefs * hij + end do + end do + else if(tip == 3) then + h1 = h(1, mi) + h2 = h(1, ma) + p1 = p(1, mi) + do i=1,3 + puti = p(turn3(1,i), ma) + putj = p(turn3(2,i), ma) + if(banned(puti,putj,1)) cycle + p2 = p(i, ma) + + hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2) + mat(:, min(puti, putj), max(puti, putj)) += coefs * hij + end do + else ! tip == 4 + puti = p(1, sp) + putj = p(2, sp) + if(.not. banned(puti,putj,1)) then + p1 = p(1, mi) + p2 = p(2, mi) + h1 = h(1, mi) + h2 = h(2, mi) + hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2) + mat(:, puti, putj) += coefs * hij + end if + end if + end if +end subroutine + + +subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) + integer(1),intent(in) :: phasemask(N_int*bit_kind_size, 2) + logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) + integer(bit_kind) :: det(N_int, 2) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) + double precision :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num) + double precision, external :: get_phase_bi, integral8 + + logical :: lbanned(mo_tot_num, 2), ok + integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, hfix, pfix, h1, h2, p1, p2, ib + + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + integer, parameter :: turn2(2) = (/2,1/) + integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + + integer :: bant + + + lbanned = bannedOrb + + do i=1, p(0,1) + lbanned(p(i,1), 1) = .true. + end do + do i=1, p(0,2) + lbanned(p(i,2), 2) = .true. + end do + + ma = 1 + if(p(0,2) >= 2) ma = 2 + mi = turn2(ma) + + bant = 1 + + if(sp == 3) then + !move MA + if(ma == 2) bant = 2 + puti = p(1,mi) + hfix = h(1,ma) + p1 = p(1,ma) + p2 = p(2,ma) + if(.not. bannedOrb(puti, mi)) then + tmp_row = 0d0 + do putj=1, hfix-1 + if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle + hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) + tmp_row(1:N_states,putj) += hij * coefs(1:N_states) + end do + do putj=hfix+1, mo_tot_num + if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle + hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) + tmp_row(1:N_states,putj) += hij * coefs(1:N_states) + end do + + if(ma == 1) then + mat(1:N_states,1:mo_tot_num,puti) += tmp_row(1:N_states,1:mo_tot_num) + else + mat(1:N_states,puti,1:mo_tot_num) += tmp_row(1:N_states,1:mo_tot_num) + end if + end if + + !MOVE MI + pfix = p(1,mi) + tmp_row = 0d0 + tmp_row2 = 0d0 + do puti=1,mo_tot_num + if(lbanned(puti,mi)) cycle + !p1 fixed + putj = p1 + if(.not. banned(putj,puti,bant)) then + hij = integral8(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix) + tmp_row(:,puti) += hij * coefs + end if + + putj = p2 + if(.not. banned(putj,puti,bant)) then + hij = integral8(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix) + tmp_row2(:,puti) += hij * coefs + end if + end do + + if(mi == 1) then + mat(:,:,p1) += tmp_row(:,:) + mat(:,:,p2) += tmp_row2(:,:) + else + mat(:,p1,:) += tmp_row(:,:) + mat(:,p2,:) += tmp_row2(:,:) + end if + else + if(p(0,ma) == 3) then + do i=1,3 + hfix = h(1,ma) + puti = p(i, ma) + p1 = p(turn3(1,i), ma) + p2 = p(turn3(2,i), ma) + tmp_row = 0d0 + do putj=1,hfix-1 + if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle + hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) + tmp_row(:,putj) += hij * coefs + end do + do putj=hfix+1,mo_tot_num + if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle + hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) + tmp_row(:,putj) += hij * coefs + end do + + mat(:, :puti-1, puti) += tmp_row(:,:puti-1) + mat(:, puti, puti:) += tmp_row(:,puti:) + end do + else + hfix = h(1,mi) + pfix = p(1,mi) + p1 = p(1,ma) + p2 = p(2,ma) + tmp_row = 0d0 + tmp_row2 = 0d0 + do puti=1,mo_tot_num + if(lbanned(puti,ma)) cycle + putj = p2 + if(.not. banned(puti,putj,1)) then + hij = integral8(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1) + tmp_row(:,puti) += hij * coefs + end if + + putj = p1 + if(.not. banned(puti,putj,1)) then + hij = integral8(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2) + tmp_row2(:,puti) += hij * coefs + end if + end do + mat(:,:p2-1,p2) += tmp_row(:,:p2-1) + mat(:,p2,p2:) += tmp_row(:,p2:) + mat(:,:p1-1,p1) += tmp_row2(:,:p1-1) + mat(:,p1,p1:) += tmp_row2(:,p1:) + end if + end if + + !! MONO + if(sp == 3) then + s1 = 1 + s2 = 2 + else + s1 = sp + s2 = sp + end if + + do i1=1,p(0,s1) + ib = 1 + if(s1 == s2) ib = i1+1 + do i2=ib,p(0,s2) + p1 = p(i1,s1) + p2 = p(i2,s2) + if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle + call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + mat(:, p1, p2) += coefs * hij + end do + end do +end subroutine + + + + +subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) + logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) + integer(bit_kind) :: det(N_int, 2) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + integer :: i, j, s, h1, h2, p1, p2, puti, putj + double precision :: hij, phase + double precision, external :: get_phase_bi, integral8 + logical :: ok + + integer :: bant + bant = 1 + + + if(sp == 3) then ! AB + h1 = p(1,1) + h2 = p(1,2) + do p1=1, mo_tot_num + if(bannedOrb(p1, 1)) cycle + do p2=1, mo_tot_num + if(bannedOrb(p2,2)) cycle + if(banned(p1, p2, bant)) cycle ! rentable? + if(p1 == h1 .or. p2 == h2) then + call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + else + hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) + phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) + end if + mat(:, p1, p2) += coefs(:) * hij + end do + end do + else ! AA BB + p1 = p(1,sp) + p2 = p(2,sp) + do puti=1, mo_tot_num + if(bannedOrb(puti, sp)) cycle + do putj=puti+1, mo_tot_num + if(bannedOrb(putj, sp)) cycle + if(banned(puti, putj, bant)) cycle ! rentable? + if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then + call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + else + hij = (integral8(p1, p2, puti, putj) - integral8(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2) + end if + mat(:, puti, putj) += coefs(:) * hij + end do + end do + end if +end subroutine + + +subroutine past_d1(bannedOrb, p) + use bitmasks + implicit none + + logical, intent(inout) :: bannedOrb(mo_tot_num, 2) + integer, intent(in) :: p(0:4, 2) + integer :: i,s + + do s = 1, 2 + do i = 1, p(0, s) + bannedOrb(p(i, s), s) = .true. + end do + end do +end subroutine + + +subroutine past_d2(banned, p, sp) + use bitmasks + implicit none + + logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) + integer, intent(in) :: p(0:4, 2), sp + integer :: i,j + + if(sp == 3) then + do i=1,p(0,1) + do j=1,p(0,2) + banned(p(i,1), p(j,2)) = .true. + end do + end do + else + do i=1,p(0, sp) + do j=1,i-1 + banned(p(j,sp), p(i,sp)) = .true. + banned(p(i,sp), p(j,sp)) = .true. + end do + end do + end if +end subroutine + + + +subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting) + use bitmasks + implicit none + + integer, intent(in) :: interesting(0:N) + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) + integer, intent(in) :: i_gen, N + logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) + logical, intent(out) :: fullMatch + + + integer :: i, j, na, nb, list(3) + integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) + + fullMatch = .false. + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + genl : do i=1, N + do j=1, N_int + if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl + if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl + end do + + if(interesting(i) < i_gen) then + fullMatch = .true. + return + end if + + do j=1, N_int + myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) + myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) + end do + + call bitstring_to_list(myMask(1,1), list(1), na, N_int) + call bitstring_to_list(myMask(1,2), list(na+1), nb, N_int) + banned(list(1), list(2)) = .true. + end do genl +end subroutine + diff --git a/plugins/CAS_SD_ZMQ/target_pt2_ratio_cassd.irp.f b/plugins/CAS_SD_ZMQ/target_pt2_ratio_cassd.irp.f deleted file mode 100644 index cf934a46..00000000 --- a/plugins/CAS_SD_ZMQ/target_pt2_ratio_cassd.irp.f +++ /dev/null @@ -1,109 +0,0 @@ -program fci_zmq - implicit none - integer :: i,j,k - logical, external :: detEq - - double precision, allocatable :: pt2(:) - integer :: Nmin, Nmax - integer :: n_det_before, to_select - double precision :: threshold_davidson_in, ratio, E_ref - - double precision, allocatable :: psi_coef_ref(:,:) - integer(bit_kind), allocatable :: psi_det_ref(:,:,:) - - - allocate (pt2(N_states)) - - pt2 = 1.d0 - threshold_davidson_in = threshold_davidson - threshold_davidson = threshold_davidson_in * 100.d0 - SOFT_TOUCH threshold_davidson - - ! Stopping criterion is the PT2max - - double precision :: E_CI_before(N_states) - do while (dabs(pt2(1)) > pt2_max) - print *, 'N_det = ', N_det - print *, 'N_states = ', N_states - do k=1, N_states - print*,'State ',k - print *, 'PT2 = ', pt2(k) - print *, 'E = ', CI_energy(k) - print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k) - enddo - print *, '-----' - E_CI_before(1:N_states) = CI_energy(1:N_states) - call ezfio_set_cas_sd_zmq_energy(CI_energy(1)) - - n_det_before = N_det - to_select = N_det - to_select = max(64-to_select, to_select) - call ZMQ_selection(to_select, pt2) - - PROVIDE psi_coef - PROVIDE psi_det - PROVIDE psi_det_sorted - - call diagonalize_CI - call save_wavefunction - call ezfio_set_cas_sd_zmq_energy(CI_energy(1)) - enddo - - threshold_selectors = max(threshold_selectors,threshold_selectors_pt2) - threshold_generators = max(threshold_generators,threshold_generators_pt2) - threshold_davidson = threshold_davidson_in - TOUCH threshold_selectors threshold_generators threshold_davidson - call diagonalize_CI - call ZMQ_selection(0, pt2) - - E_ref = CI_energy(1) + pt2(1) - print *, 'Est FCI = ', E_ref - - Nmax = N_det - Nmin = 2 - allocate (psi_coef_ref(size(psi_coef_sorted,1),size(psi_coef_sorted,2))) - allocate (psi_det_ref(N_int,2,size(psi_det_sorted,3))) - psi_coef_ref = psi_coef_sorted - psi_det_ref = psi_det_sorted - psi_det = psi_det_sorted - psi_coef = psi_coef_sorted - TOUCH psi_coef psi_det - do while (Nmax-Nmin > 1) - psi_coef = psi_coef_ref - psi_det = psi_det_ref - TOUCH psi_det psi_coef - call diagonalize_CI - ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy) - if (ratio < var_pt2_ratio) then - Nmin = N_det - else - Nmax = N_det - psi_coef_ref = psi_coef - psi_det_ref = psi_det - TOUCH psi_det psi_coef - endif - N_det = Nmin + (Nmax-Nmin)/2 - print *, '-----' - print *, 'Det min, Det max: ', Nmin, Nmax - print *, 'Ratio : ', ratio, ' ~ ', var_pt2_ratio - print *, 'N_det = ', N_det - print *, 'E = ', CI_energy(1) - call save_wavefunction - enddo - call ZMQ_selection(0, pt2) - print *, '------' - print *, 'HF_energy = ', HF_energy - print *, 'Est FCI = ', E_ref - print *, 'E = ', CI_energy(1) - print *, 'PT2 = ', pt2(1) - print *, 'E+PT2 = ', CI_energy(1)+pt2(1) - - E_CI_before(1:N_states) = CI_energy(1:N_states) - call save_wavefunction - call ezfio_set_cas_sd_zmq_energy(CI_energy(1)) - call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1)) -end - - - - diff --git a/plugins/DDCI_selected/NEEDED_CHILDREN_MODULES b/plugins/DDCI_selected/NEEDED_CHILDREN_MODULES index d212e150..0b7ce8a9 100644 --- a/plugins/DDCI_selected/NEEDED_CHILDREN_MODULES +++ b/plugins/DDCI_selected/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Perturbation Selectors_full Generators_CAS Davidson Psiref_CAS +Perturbation Selectors_full Generators_CAS Davidson diff --git a/plugins/DDCI_selected/ddci.irp.f b/plugins/DDCI_selected/ddci.irp.f index a1824857..0bfb324f 100644 --- a/plugins/DDCI_selected/ddci.irp.f +++ b/plugins/DDCI_selected/ddci.irp.f @@ -5,7 +5,7 @@ program ddci double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:),E_before(:) integer :: N_st, degree - N_st = N_states + N_st = N_states_diag allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st),E_before(N_st)) character*(64) :: perturbation diff --git a/plugins/DFT_Utils/EZFIO.cfg b/plugins/DFT_Utils/EZFIO.cfg new file mode 100644 index 00000000..21cc5b98 --- /dev/null +++ b/plugins/DFT_Utils/EZFIO.cfg @@ -0,0 +1,4 @@ +[energy] +type: double precision +doc: Calculated energy +interface: ezfio diff --git a/plugins/DFT_Utils/angular.f b/plugins/DFT_Utils/angular.f deleted file mode 100644 index a5052a32..00000000 --- a/plugins/DFT_Utils/angular.f +++ /dev/null @@ -1,6951 +0,0 @@ - subroutine gen_oh(code, num, x, y, z, w, a, b, v) - implicit logical(a-z) - double precision x(*),y(*),z(*),w(*) - double precision a,b,v - integer code - integer num - double precision c -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated from C to fortran77 by hand. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd -cvw -cvw Given a point on a sphere (specified by a and b), generate all -cvw the equivalent points under Oh symmetry, making grid points with -cvw weight v. -cvw The variable num is increased by the number of different points -cvw generated. -cvw -cvw Depending on code, there are 6...48 different but equivalent -cvw points. -cvw -cvw code=1: (0,0,1) etc ( 6 points) -cvw code=2: (0,a,a) etc, a=1/sqrt(2) ( 12 points) -cvw code=3: (a,a,a) etc, a=1/sqrt(3) ( 8 points) -cvw code=4: (a,a,b) etc, b=sqrt(1-2 a^2) ( 24 points) -cvw code=5: (a,b,0) etc, b=sqrt(1-a^2), a input ( 24 points) -cvw code=6: (a,b,c) etc, c=sqrt(1-a^2-b^2), a/b input ( 48 points) -cvw - goto (1,2,3,4,5,6) code - write (6,*) 'Gen_Oh: Invalid Code' - stop - 1 continue - a=1.0d0 - x(1) = a - y(1) = 0.0d0 - z(1) = 0.0d0 - w(1) = v - x(2) = -a - y(2) = 0.0d0 - z(2) = 0.0d0 - w(2) = v - x(3) = 0.0d0 - y(3) = a - z(3) = 0.0d0 - w(3) = v - x(4) = 0.0d0 - y(4) = -a - z(4) = 0.0d0 - w(4) = v - x(5) = 0.0d0 - y(5) = 0.0d0 - z(5) = a - w(5) = v - x(6) = 0.0d0 - y(6) = 0.0d0 - z(6) = -a - w(6) = v - num=num+6 - return -cvw - 2 continue - a=sqrt(0.5d0) - x( 1) = 0d0 - y( 1) = a - z( 1) = a - w( 1) = v - x( 2) = 0d0 - y( 2) = -a - z( 2) = a - w( 2) = v - x( 3) = 0d0 - y( 3) = a - z( 3) = -a - w( 3) = v - x( 4) = 0d0 - y( 4) = -a - z( 4) = -a - w( 4) = v - x( 5) = a - y( 5) = 0d0 - z( 5) = a - w( 5) = v - x( 6) = -a - y( 6) = 0d0 - z( 6) = a - w( 6) = v - x( 7) = a - y( 7) = 0d0 - z( 7) = -a - w( 7) = v - x( 8) = -a - y( 8) = 0d0 - z( 8) = -a - w( 8) = v - x( 9) = a - y( 9) = a - z( 9) = 0d0 - w( 9) = v - x(10) = -a - y(10) = a - z(10) = 0d0 - w(10) = v - x(11) = a - y(11) = -a - z(11) = 0d0 - w(11) = v - x(12) = -a - y(12) = -a - z(12) = 0d0 - w(12) = v - num=num+12 - return -cvw - 3 continue - a = sqrt(1d0/3d0) - x(1) = a - y(1) = a - z(1) = a - w(1) = v - x(2) = -a - y(2) = a - z(2) = a - w(2) = v - x(3) = a - y(3) = -a - z(3) = a - w(3) = v - x(4) = -a - y(4) = -a - z(4) = a - w(4) = v - x(5) = a - y(5) = a - z(5) = -a - w(5) = v - x(6) = -a - y(6) = a - z(6) = -a - w(6) = v - x(7) = a - y(7) = -a - z(7) = -a - w(7) = v - x(8) = -a - y(8) = -a - z(8) = -a - w(8) = v - num=num+8 - return -cvw - 4 continue - b = sqrt(1d0 - 2d0*a*a) - x( 1) = a - y( 1) = a - z( 1) = b - w( 1) = v - x( 2) = -a - y( 2) = a - z( 2) = b - w( 2) = v - x( 3) = a - y( 3) = -a - z( 3) = b - w( 3) = v - x( 4) = -a - y( 4) = -a - z( 4) = b - w( 4) = v - x( 5) = a - y( 5) = a - z( 5) = -b - w( 5) = v - x( 6) = -a - y( 6) = a - z( 6) = -b - w( 6) = v - x( 7) = a - y( 7) = -a - z( 7) = -b - w( 7) = v - x( 8) = -a - y( 8) = -a - z( 8) = -b - w( 8) = v - x( 9) = a - y( 9) = b - z( 9) = a - w( 9) = v - x(10) = -a - y(10) = b - z(10) = a - w(10) = v - x(11) = a - y(11) = -b - z(11) = a - w(11) = v - x(12) = -a - y(12) = -b - z(12) = a - w(12) = v - x(13) = a - y(13) = b - z(13) = -a - w(13) = v - x(14) = -a - y(14) = b - z(14) = -a - w(14) = v - x(15) = a - y(15) = -b - z(15) = -a - w(15) = v - x(16) = -a - y(16) = -b - z(16) = -a - w(16) = v - x(17) = b - y(17) = a - z(17) = a - w(17) = v - x(18) = -b - y(18) = a - z(18) = a - w(18) = v - x(19) = b - y(19) = -a - z(19) = a - w(19) = v - x(20) = -b - y(20) = -a - z(20) = a - w(20) = v - x(21) = b - y(21) = a - z(21) = -a - w(21) = v - x(22) = -b - y(22) = a - z(22) = -a - w(22) = v - x(23) = b - y(23) = -a - z(23) = -a - w(23) = v - x(24) = -b - y(24) = -a - z(24) = -a - w(24) = v - num=num+24 - return -cvw - 5 continue - b=sqrt(1d0-a*a) - x( 1) = a - y( 1) = b - z( 1) = 0d0 - w( 1) = v - x( 2) = -a - y( 2) = b - z( 2) = 0d0 - w( 2) = v - x( 3) = a - y( 3) = -b - z( 3) = 0d0 - w( 3) = v - x( 4) = -a - y( 4) = -b - z( 4) = 0d0 - w( 4) = v - x( 5) = b - y( 5) = a - z( 5) = 0d0 - w( 5) = v - x( 6) = -b - y( 6) = a - z( 6) = 0d0 - w( 6) = v - x( 7) = b - y( 7) = -a - z( 7) = 0d0 - w( 7) = v - x( 8) = -b - y( 8) = -a - z( 8) = 0d0 - w( 8) = v - x( 9) = a - y( 9) = 0d0 - z( 9) = b - w( 9) = v - x(10) = -a - y(10) = 0d0 - z(10) = b - w(10) = v - x(11) = a - y(11) = 0d0 - z(11) = -b - w(11) = v - x(12) = -a - y(12) = 0d0 - z(12) = -b - w(12) = v - x(13) = b - y(13) = 0d0 - z(13) = a - w(13) = v - x(14) = -b - y(14) = 0d0 - z(14) = a - w(14) = v - x(15) = b - y(15) = 0d0 - z(15) = -a - w(15) = v - x(16) = -b - y(16) = 0d0 - z(16) = -a - w(16) = v - x(17) = 0d0 - y(17) = a - z(17) = b - w(17) = v - x(18) = 0d0 - y(18) = -a - z(18) = b - w(18) = v - x(19) = 0d0 - y(19) = a - z(19) = -b - w(19) = v - x(20) = 0d0 - y(20) = -a - z(20) = -b - w(20) = v - x(21) = 0d0 - y(21) = b - z(21) = a - w(21) = v - x(22) = 0d0 - y(22) = -b - z(22) = a - w(22) = v - x(23) = 0d0 - y(23) = b - z(23) = -a - w(23) = v - x(24) = 0d0 - y(24) = -b - z(24) = -a - w(24) = v - num=num+24 - return -cvw - 6 continue - c=sqrt(1d0 - a*a - b*b) - x( 1) = a - y( 1) = b - z( 1) = c - w( 1) = v - x( 2) = -a - y( 2) = b - z( 2) = c - w( 2) = v - x( 3) = a - y( 3) = -b - z( 3) = c - w( 3) = v - x( 4) = -a - y( 4) = -b - z( 4) = c - w( 4) = v - x( 5) = a - y( 5) = b - z( 5) = -c - w( 5) = v - x( 6) = -a - y( 6) = b - z( 6) = -c - w( 6) = v - x( 7) = a - y( 7) = -b - z( 7) = -c - w( 7) = v - x( 8) = -a - y( 8) = -b - z( 8) = -c - w( 8) = v - x( 9) = a - y( 9) = c - z( 9) = b - w( 9) = v - x(10) = -a - y(10) = c - z(10) = b - w(10) = v - x(11) = a - y(11) = -c - z(11) = b - w(11) = v - x(12) = -a - y(12) = -c - z(12) = b - w(12) = v - x(13) = a - y(13) = c - z(13) = -b - w(13) = v - x(14) = -a - y(14) = c - z(14) = -b - w(14) = v - x(15) = a - y(15) = -c - z(15) = -b - w(15) = v - x(16) = -a - y(16) = -c - z(16) = -b - w(16) = v - x(17) = b - y(17) = a - z(17) = c - w(17) = v - x(18) = -b - y(18) = a - z(18) = c - w(18) = v - x(19) = b - y(19) = -a - z(19) = c - w(19) = v - x(20) = -b - y(20) = -a - z(20) = c - w(20) = v - x(21) = b - y(21) = a - z(21) = -c - w(21) = v - x(22) = -b - y(22) = a - z(22) = -c - w(22) = v - x(23) = b - y(23) = -a - z(23) = -c - w(23) = v - x(24) = -b - y(24) = -a - z(24) = -c - w(24) = v - x(25) = b - y(25) = c - z(25) = a - w(25) = v - x(26) = -b - y(26) = c - z(26) = a - w(26) = v - x(27) = b - y(27) = -c - z(27) = a - w(27) = v - x(28) = -b - y(28) = -c - z(28) = a - w(28) = v - x(29) = b - y(29) = c - z(29) = -a - w(29) = v - x(30) = -b - y(30) = c - z(30) = -a - w(30) = v - x(31) = b - y(31) = -c - z(31) = -a - w(31) = v - x(32) = -b - y(32) = -c - z(32) = -a - w(32) = v - x(33) = c - y(33) = a - z(33) = b - w(33) = v - x(34) = -c - y(34) = a - z(34) = b - w(34) = v - x(35) = c - y(35) = -a - z(35) = b - w(35) = v - x(36) = -c - y(36) = -a - z(36) = b - w(36) = v - x(37) = c - y(37) = a - z(37) = -b - w(37) = v - x(38) = -c - y(38) = a - z(38) = -b - w(38) = v - x(39) = c - y(39) = -a - z(39) = -b - w(39) = v - x(40) = -c - y(40) = -a - z(40) = -b - w(40) = v - x(41) = c - y(41) = b - z(41) = a - w(41) = v - x(42) = -c - y(42) = b - z(42) = a - w(42) = v - x(43) = c - y(43) = -b - z(43) = a - w(43) = v - x(44) = -c - y(44) = -b - z(44) = a - w(44) = v - x(45) = c - y(45) = b - z(45) = -a - w(45) = v - x(46) = -c - y(46) = b - z(46) = -a - w(46) = v - x(47) = c - y(47) = -b - z(47) = -a - w(47) = v - x(48) = -c - y(48) = -b - z(48) = -a - w(48) = v - num=num+48 - return - end - SUBROUTINE LD0006(X,Y,Z,W,N) - DOUBLE PRECISION X( 6) - DOUBLE PRECISION Y( 6) - DOUBLE PRECISION Z( 6) - DOUBLE PRECISION W( 6) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 6-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.1666666666666667D+0 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD0014(X,Y,Z,W,N) - DOUBLE PRECISION X( 14) - DOUBLE PRECISION Y( 14) - DOUBLE PRECISION Z( 14) - DOUBLE PRECISION W( 14) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 14-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.6666666666666667D-1 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.7500000000000000D-1 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD0026(X,Y,Z,W,N) - DOUBLE PRECISION X( 26) - DOUBLE PRECISION Y( 26) - DOUBLE PRECISION Z( 26) - DOUBLE PRECISION W( 26) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 26-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.4761904761904762D-1 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.3809523809523810D-1 - Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.3214285714285714D-1 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD0038(X,Y,Z,W,N) - DOUBLE PRECISION X( 38) - DOUBLE PRECISION Y( 38) - DOUBLE PRECISION Z( 38) - DOUBLE PRECISION W( 38) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 38-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.9523809523809524D-2 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.3214285714285714D-1 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4597008433809831D+0 - V=0.2857142857142857D-1 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD0050(X,Y,Z,W,N) - DOUBLE PRECISION X( 50) - DOUBLE PRECISION Y( 50) - DOUBLE PRECISION Z( 50) - DOUBLE PRECISION W( 50) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 50-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.1269841269841270D-1 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.2257495590828924D-1 - Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.2109375000000000D-1 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3015113445777636D+0 - V=0.2017333553791887D-1 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD0074(X,Y,Z,W,N) - DOUBLE PRECISION X( 74) - DOUBLE PRECISION Y( 74) - DOUBLE PRECISION Z( 74) - DOUBLE PRECISION W( 74) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 74-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.5130671797338464D-3 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.1660406956574204D-1 - Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=-0.2958603896103896D-1 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4803844614152614D+0 - V=0.2657620708215946D-1 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3207726489807764D+0 - V=0.1652217099371571D-1 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD0086(X,Y,Z,W,N) - DOUBLE PRECISION X( 86) - DOUBLE PRECISION Y( 86) - DOUBLE PRECISION Z( 86) - DOUBLE PRECISION W( 86) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 86-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.1154401154401154D-1 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.1194390908585628D-1 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3696028464541502D+0 - V=0.1111055571060340D-1 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6943540066026664D+0 - V=0.1187650129453714D-1 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3742430390903412D+0 - V=0.1181230374690448D-1 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD0110(X,Y,Z,W,N) - DOUBLE PRECISION X( 110) - DOUBLE PRECISION Y( 110) - DOUBLE PRECISION Z( 110) - DOUBLE PRECISION W( 110) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 110-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.3828270494937162D-2 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.9793737512487512D-2 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1851156353447362D+0 - V=0.8211737283191111D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6904210483822922D+0 - V=0.9942814891178103D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3956894730559419D+0 - V=0.9595471336070963D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4783690288121502D+0 - V=0.9694996361663028D-2 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD0146(X,Y,Z,W,N) - DOUBLE PRECISION X( 146) - DOUBLE PRECISION Y( 146) - DOUBLE PRECISION Z( 146) - DOUBLE PRECISION W( 146) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 146-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.5996313688621381D-3 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.7372999718620756D-2 - Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.7210515360144488D-2 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6764410400114264D+0 - V=0.7116355493117555D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4174961227965453D+0 - V=0.6753829486314477D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1574676672039082D+0 - V=0.7574394159054034D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1403553811713183D+0 - B=0.4493328323269557D+0 - V=0.6991087353303262D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD0170(X,Y,Z,W,N) - DOUBLE PRECISION X( 170) - DOUBLE PRECISION Y( 170) - DOUBLE PRECISION Z( 170) - DOUBLE PRECISION W( 170) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 170-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.5544842902037365D-2 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.6071332770670752D-2 - Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.6383674773515093D-2 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2551252621114134D+0 - V=0.5183387587747790D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6743601460362766D+0 - V=0.6317929009813725D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4318910696719410D+0 - V=0.6201670006589077D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2613931360335988D+0 - V=0.5477143385137348D-2 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4990453161796037D+0 - B=0.1446630744325115D+0 - V=0.5968383987681156D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD0194(X,Y,Z,W,N) - DOUBLE PRECISION X( 194) - DOUBLE PRECISION Y( 194) - DOUBLE PRECISION Z( 194) - DOUBLE PRECISION W( 194) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 194-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.1782340447244611D-2 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.5716905949977102D-2 - Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.5573383178848738D-2 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6712973442695226D+0 - V=0.5608704082587997D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2892465627575439D+0 - V=0.5158237711805383D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4446933178717437D+0 - V=0.5518771467273614D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1299335447650067D+0 - V=0.4106777028169394D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3457702197611283D+0 - V=0.5051846064614808D-2 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1590417105383530D+0 - B=0.8360360154824589D+0 - V=0.5530248916233094D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD0230(X,Y,Z,W,N) - DOUBLE PRECISION X( 230) - DOUBLE PRECISION Y( 230) - DOUBLE PRECISION Z( 230) - DOUBLE PRECISION W( 230) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 230-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=-0.5522639919727325D-1 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.4450274607445226D-2 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4492044687397611D+0 - V=0.4496841067921404D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2520419490210201D+0 - V=0.5049153450478750D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6981906658447242D+0 - V=0.3976408018051883D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6587405243460960D+0 - V=0.4401400650381014D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4038544050097660D-1 - V=0.1724544350544401D-1 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5823842309715585D+0 - V=0.4231083095357343D-2 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3545877390518688D+0 - V=0.5198069864064399D-2 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2272181808998187D+0 - B=0.4864661535886647D+0 - V=0.4695720972568883D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD0266(X,Y,Z,W,N) - DOUBLE PRECISION X( 266) - DOUBLE PRECISION Y( 266) - DOUBLE PRECISION Z( 266) - DOUBLE PRECISION W( 266) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 266-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=-0.1313769127326952D-2 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=-0.2522728704859336D-2 - Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.4186853881700583D-2 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7039373391585475D+0 - V=0.5315167977810885D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1012526248572414D+0 - V=0.4047142377086219D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4647448726420539D+0 - V=0.4112482394406990D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3277420654971629D+0 - V=0.3595584899758782D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6620338663699974D+0 - V=0.4256131351428158D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.8506508083520399D+0 - V=0.4229582700647240D-2 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3233484542692899D+0 - B=0.1153112011009701D+0 - V=0.4080914225780505D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2314790158712601D+0 - B=0.5244939240922365D+0 - V=0.4071467593830964D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD0302(X,Y,Z,W,N) - DOUBLE PRECISION X( 302) - DOUBLE PRECISION Y( 302) - DOUBLE PRECISION Z( 302) - DOUBLE PRECISION W( 302) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 302-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.8545911725128148D-3 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.3599119285025571D-2 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3515640345570105D+0 - V=0.3449788424305883D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6566329410219612D+0 - V=0.3604822601419882D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4729054132581005D+0 - V=0.3576729661743367D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.9618308522614784D-1 - V=0.2352101413689164D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2219645236294178D+0 - V=0.3108953122413675D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7011766416089545D+0 - V=0.3650045807677255D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2644152887060663D+0 - V=0.2982344963171804D-2 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5718955891878961D+0 - V=0.3600820932216460D-2 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2510034751770465D+0 - B=0.8000727494073952D+0 - V=0.3571540554273387D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1233548532583327D+0 - B=0.4127724083168531D+0 - V=0.3392312205006170D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD0350(X,Y,Z,W,N) - DOUBLE PRECISION X( 350) - DOUBLE PRECISION Y( 350) - DOUBLE PRECISION Z( 350) - DOUBLE PRECISION W( 350) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 350-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.3006796749453936D-2 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.3050627745650771D-2 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7068965463912316D+0 - V=0.1621104600288991D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4794682625712025D+0 - V=0.3005701484901752D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1927533154878019D+0 - V=0.2990992529653774D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6930357961327123D+0 - V=0.2982170644107595D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3608302115520091D+0 - V=0.2721564237310992D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6498486161496169D+0 - V=0.3033513795811141D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1932945013230339D+0 - V=0.3007949555218533D-2 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3800494919899303D+0 - V=0.2881964603055307D-2 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2899558825499574D+0 - B=0.7934537856582316D+0 - V=0.2958357626535696D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.9684121455103957D-1 - B=0.8280801506686862D+0 - V=0.3036020026407088D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1833434647041659D+0 - B=0.9074658265305127D+0 - V=0.2832187403926303D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD0434(X,Y,Z,W,N) - DOUBLE PRECISION X( 434) - DOUBLE PRECISION Y( 434) - DOUBLE PRECISION Z( 434) - DOUBLE PRECISION W( 434) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 434-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.5265897968224436D-3 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.2548219972002607D-2 - Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.2512317418927307D-2 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6909346307509111D+0 - V=0.2530403801186355D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1774836054609158D+0 - V=0.2014279020918528D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4914342637784746D+0 - V=0.2501725168402936D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6456664707424256D+0 - V=0.2513267174597564D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2861289010307638D+0 - V=0.2302694782227416D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7568084367178018D-1 - V=0.1462495621594614D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3927259763368002D+0 - V=0.2445373437312980D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.8818132877794288D+0 - V=0.2417442375638981D-2 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.9776428111182649D+0 - V=0.1910951282179532D-2 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2054823696403044D+0 - B=0.8689460322872412D+0 - V=0.2416930044324775D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5905157048925271D+0 - B=0.7999278543857286D+0 - V=0.2512236854563495D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5550152361076807D+0 - B=0.7717462626915901D+0 - V=0.2496644054553086D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.9371809858553722D+0 - B=0.3344363145343455D+0 - V=0.2236607760437849D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD0590(X,Y,Z,W,N) - DOUBLE PRECISION X( 590) - DOUBLE PRECISION Y( 590) - DOUBLE PRECISION Z( 590) - DOUBLE PRECISION W( 590) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 590-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.3095121295306187D-3 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.1852379698597489D-2 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7040954938227469D+0 - V=0.1871790639277744D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6807744066455243D+0 - V=0.1858812585438317D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6372546939258752D+0 - V=0.1852028828296213D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5044419707800358D+0 - V=0.1846715956151242D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4215761784010967D+0 - V=0.1818471778162769D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3317920736472123D+0 - V=0.1749564657281154D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2384736701421887D+0 - V=0.1617210647254411D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1459036449157763D+0 - V=0.1384737234851692D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6095034115507196D-1 - V=0.9764331165051050D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6116843442009876D+0 - V=0.1857161196774078D-2 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3964755348199858D+0 - V=0.1705153996395864D-2 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1724782009907724D+0 - V=0.1300321685886048D-2 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5610263808622060D+0 - B=0.3518280927733519D+0 - V=0.1842866472905286D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4742392842551980D+0 - B=0.2634716655937950D+0 - V=0.1802658934377451D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5984126497885380D+0 - B=0.1816640840360209D+0 - V=0.1849830560443660D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3791035407695563D+0 - B=0.1720795225656878D+0 - V=0.1713904507106709D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2778673190586244D+0 - B=0.8213021581932511D-1 - V=0.1555213603396808D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5033564271075117D+0 - B=0.8999205842074875D-1 - V=0.1802239128008525D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD0770(X,Y,Z,W,N) - DOUBLE PRECISION X( 770) - DOUBLE PRECISION Y( 770) - DOUBLE PRECISION Z( 770) - DOUBLE PRECISION W( 770) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 770-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.2192942088181184D-3 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.1436433617319080D-2 - Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.1421940344335877D-2 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5087204410502360D-1 - V=0.6798123511050502D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1228198790178831D+0 - V=0.9913184235294912D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2026890814408786D+0 - V=0.1180207833238949D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2847745156464294D+0 - V=0.1296599602080921D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3656719078978026D+0 - V=0.1365871427428316D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4428264886713469D+0 - V=0.1402988604775325D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5140619627249735D+0 - V=0.1418645563595609D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6306401219166803D+0 - V=0.1421376741851662D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6716883332022612D+0 - V=0.1423996475490962D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6979792685336881D+0 - V=0.1431554042178567D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1446865674195309D+0 - V=0.9254401499865368D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3390263475411216D+0 - V=0.1250239995053509D-2 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5335804651263506D+0 - V=0.1394365843329230D-2 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6944024393349413D-1 - B=0.2355187894242326D+0 - V=0.1127089094671749D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2269004109529460D+0 - B=0.4102182474045730D+0 - V=0.1345753760910670D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.8025574607775339D-1 - B=0.6214302417481605D+0 - V=0.1424957283316783D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1467999527896572D+0 - B=0.3245284345717394D+0 - V=0.1261523341237750D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1571507769824727D+0 - B=0.5224482189696630D+0 - V=0.1392547106052696D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2365702993157246D+0 - B=0.6017546634089558D+0 - V=0.1418761677877656D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7714815866765732D-1 - B=0.4346575516141163D+0 - V=0.1338366684479554D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3062936666210730D+0 - B=0.4908826589037616D+0 - V=0.1393700862676131D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3822477379524787D+0 - B=0.5648768149099500D+0 - V=0.1415914757466932D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD0974(X,Y,Z,W,N) - DOUBLE PRECISION X( 974) - DOUBLE PRECISION Y( 974) - DOUBLE PRECISION Z( 974) - DOUBLE PRECISION W( 974) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 974-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.1438294190527431D-3 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.1125772288287004D-2 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4292963545341347D-1 - V=0.4948029341949241D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1051426854086404D+0 - V=0.7357990109125470D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1750024867623087D+0 - V=0.8889132771304384D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2477653379650257D+0 - V=0.9888347838921435D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3206567123955957D+0 - V=0.1053299681709471D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3916520749849983D+0 - V=0.1092778807014578D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4590825874187624D+0 - V=0.1114389394063227D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5214563888415861D+0 - V=0.1123724788051555D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6253170244654199D+0 - V=0.1125239325243814D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6637926744523170D+0 - V=0.1126153271815905D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6910410398498301D+0 - V=0.1130286931123841D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7052907007457760D+0 - V=0.1134986534363955D-2 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1236686762657990D+0 - V=0.6823367927109931D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2940777114468387D+0 - V=0.9454158160447096D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4697753849207649D+0 - V=0.1074429975385679D-2 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6334563241139567D+0 - V=0.1129300086569132D-2 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5974048614181342D-1 - B=0.2029128752777523D+0 - V=0.8436884500901954D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1375760408473636D+0 - B=0.4602621942484054D+0 - V=0.1075255720448885D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3391016526336286D+0 - B=0.5030673999662036D+0 - V=0.1108577236864462D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1271675191439820D+0 - B=0.2817606422442134D+0 - V=0.9566475323783357D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2693120740413512D+0 - B=0.4331561291720157D+0 - V=0.1080663250717391D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1419786452601918D+0 - B=0.6256167358580814D+0 - V=0.1126797131196295D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6709284600738255D-1 - B=0.3798395216859157D+0 - V=0.1022568715358061D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7057738183256172D-1 - B=0.5517505421423520D+0 - V=0.1108960267713108D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2783888477882155D+0 - B=0.6029619156159187D+0 - V=0.1122790653435766D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1979578938917407D+0 - B=0.3589606329589096D+0 - V=0.1032401847117460D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2087307061103274D+0 - B=0.5348666438135476D+0 - V=0.1107249382283854D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4055122137872836D+0 - B=0.5674997546074373D+0 - V=0.1121780048519972D-2 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD1202(X,Y,Z,W,N) - DOUBLE PRECISION X(1202) - DOUBLE PRECISION Y(1202) - DOUBLE PRECISION Z(1202) - DOUBLE PRECISION W(1202) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 1202-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.1105189233267572D-3 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.9205232738090741D-3 - Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.9133159786443561D-3 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3712636449657089D-1 - V=0.3690421898017899D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.9140060412262223D-1 - V=0.5603990928680660D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1531077852469906D+0 - V=0.6865297629282609D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2180928891660612D+0 - V=0.7720338551145630D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2839874532200175D+0 - V=0.8301545958894795D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3491177600963764D+0 - V=0.8686692550179628D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4121431461444309D+0 - V=0.8927076285846890D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4718993627149127D+0 - V=0.9060820238568219D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5273145452842337D+0 - V=0.9119777254940867D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6209475332444019D+0 - V=0.9128720138604181D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6569722711857291D+0 - V=0.9130714935691735D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6841788309070143D+0 - V=0.9152873784554116D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7012604330123631D+0 - V=0.9187436274321654D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1072382215478166D+0 - V=0.5176977312965694D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2582068959496968D+0 - V=0.7331143682101417D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4172752955306717D+0 - V=0.8463232836379928D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5700366911792503D+0 - V=0.9031122694253992D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.9827986018263947D+0 - B=0.1771774022615325D+0 - V=0.6485778453163257D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.9624249230326228D+0 - B=0.2475716463426288D+0 - V=0.7435030910982369D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.9402007994128811D+0 - B=0.3354616289066489D+0 - V=0.7998527891839054D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.9320822040143202D+0 - B=0.3173615246611977D+0 - V=0.8101731497468018D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.9043674199393299D+0 - B=0.4090268427085357D+0 - V=0.8483389574594331D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.8912407560074747D+0 - B=0.3854291150669224D+0 - V=0.8556299257311812D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.8676435628462708D+0 - B=0.4932221184851285D+0 - V=0.8803208679738260D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.8581979986041619D+0 - B=0.4785320675922435D+0 - V=0.8811048182425720D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.8396753624049856D+0 - B=0.4507422593157064D+0 - V=0.8850282341265444D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.8165288564022188D+0 - B=0.5632123020762100D+0 - V=0.9021342299040653D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.8015469370783529D+0 - B=0.5434303569693900D+0 - V=0.9010091677105086D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7773563069070351D+0 - B=0.5123518486419871D+0 - V=0.9022692938426915D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7661621213900394D+0 - B=0.6394279634749102D+0 - V=0.9158016174693465D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7553584143533510D+0 - B=0.6269805509024392D+0 - V=0.9131578003189435D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7344305757559503D+0 - B=0.6031161693096310D+0 - V=0.9107813579482705D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7043837184021765D+0 - B=0.5693702498468441D+0 - V=0.9105760258970126D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD1454(X,Y,Z,W,N) - DOUBLE PRECISION X(1454) - DOUBLE PRECISION Y(1454) - DOUBLE PRECISION Z(1454) - DOUBLE PRECISION W(1454) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 1454-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.7777160743261247D-4 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.7557646413004701D-3 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3229290663413854D-1 - V=0.2841633806090617D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.8036733271462222D-1 - V=0.4374419127053555D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1354289960531653D+0 - V=0.5417174740872172D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1938963861114426D+0 - V=0.6148000891358593D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2537343715011275D+0 - V=0.6664394485800705D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3135251434752570D+0 - V=0.7025039356923220D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3721558339375338D+0 - V=0.7268511789249627D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4286809575195696D+0 - V=0.7422637534208629D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4822510128282994D+0 - V=0.7509545035841214D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5320679333566263D+0 - V=0.7548535057718401D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6172998195394274D+0 - V=0.7554088969774001D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6510679849127481D+0 - V=0.7553147174442808D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6777315251687360D+0 - V=0.7564767653292297D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6963109410648741D+0 - V=0.7587991808518730D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7058935009831749D+0 - V=0.7608261832033027D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.9955546194091857D+0 - V=0.4021680447874916D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.9734115901794209D+0 - V=0.5804871793945964D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.9275693732388626D+0 - V=0.6792151955945159D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.8568022422795103D+0 - V=0.7336741211286294D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7623495553719372D+0 - V=0.7581866300989608D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5707522908892223D+0 - B=0.4387028039889501D+0 - V=0.7538257859800743D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5196463388403083D+0 - B=0.3858908414762617D+0 - V=0.7483517247053123D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4646337531215351D+0 - B=0.3301937372343854D+0 - V=0.7371763661112059D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4063901697557691D+0 - B=0.2725423573563777D+0 - V=0.7183448895756934D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3456329466643087D+0 - B=0.2139510237495250D+0 - V=0.6895815529822191D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2831395121050332D+0 - B=0.1555922309786647D+0 - V=0.6480105801792886D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2197682022925330D+0 - B=0.9892878979686097D-1 - V=0.5897558896594636D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1564696098650355D+0 - B=0.4598642910675510D-1 - V=0.5095708849247346D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6027356673721295D+0 - B=0.3376625140173426D+0 - V=0.7536906428909755D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5496032320255096D+0 - B=0.2822301309727988D+0 - V=0.7472505965575118D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4921707755234567D+0 - B=0.2248632342592540D+0 - V=0.7343017132279698D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4309422998598483D+0 - B=0.1666224723456479D+0 - V=0.7130871582177445D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3664108182313672D+0 - B=0.1086964901822169D+0 - V=0.6817022032112776D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2990189057758436D+0 - B=0.5251989784120085D-1 - V=0.6380941145604121D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6268724013144998D+0 - B=0.2297523657550023D+0 - V=0.7550381377920310D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5707324144834607D+0 - B=0.1723080607093800D+0 - V=0.7478646640144802D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5096360901960365D+0 - B=0.1140238465390513D+0 - V=0.7335918720601220D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4438729938312456D+0 - B=0.5611522095882537D-1 - V=0.7110120527658118D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6419978471082389D+0 - B=0.1164174423140873D+0 - V=0.7571363978689501D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5817218061802611D+0 - B=0.5797589531445219D-1 - V=0.7489908329079234D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD1730(X,Y,Z,W,N) - DOUBLE PRECISION X(1730) - DOUBLE PRECISION Y(1730) - DOUBLE PRECISION Z(1730) - DOUBLE PRECISION W(1730) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 1730-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.6309049437420976D-4 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.6398287705571748D-3 - Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.6357185073530720D-3 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2860923126194662D-1 - V=0.2221207162188168D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7142556767711522D-1 - V=0.3475784022286848D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1209199540995559D+0 - V=0.4350742443589804D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1738673106594379D+0 - V=0.4978569136522127D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2284645438467734D+0 - V=0.5435036221998053D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2834807671701512D+0 - V=0.5765913388219542D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3379680145467339D+0 - V=0.6001200359226003D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3911355454819537D+0 - V=0.6162178172717512D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4422860353001403D+0 - V=0.6265218152438485D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4907781568726057D+0 - V=0.6323987160974212D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5360006153211468D+0 - V=0.6350767851540569D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6142105973596603D+0 - V=0.6354362775297107D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6459300387977504D+0 - V=0.6352302462706235D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6718056125089225D+0 - V=0.6358117881417972D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6910888533186254D+0 - V=0.6373101590310117D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7030467416823252D+0 - V=0.6390428961368665D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.8354951166354646D-1 - V=0.3186913449946576D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2050143009099486D+0 - V=0.4678028558591711D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3370208290706637D+0 - V=0.5538829697598626D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4689051484233963D+0 - V=0.6044475907190476D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5939400424557334D+0 - V=0.6313575103509012D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1394983311832261D+0 - B=0.4097581162050343D-1 - V=0.4078626431855630D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1967999180485014D+0 - B=0.8851987391293348D-1 - V=0.4759933057812725D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2546183732548967D+0 - B=0.1397680182969819D+0 - V=0.5268151186413440D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3121281074713875D+0 - B=0.1929452542226526D+0 - V=0.5643048560507316D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3685981078502492D+0 - B=0.2467898337061562D+0 - V=0.5914501076613073D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4233760321547856D+0 - B=0.3003104124785409D+0 - V=0.6104561257874195D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4758671236059246D+0 - B=0.3526684328175033D+0 - V=0.6230252860707806D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5255178579796463D+0 - B=0.4031134861145713D+0 - V=0.6305618761760796D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5718025633734589D+0 - B=0.4509426448342351D+0 - V=0.6343092767597889D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2686927772723415D+0 - B=0.4711322502423248D-1 - V=0.5176268945737826D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3306006819904809D+0 - B=0.9784487303942695D-1 - V=0.5564840313313692D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3904906850594983D+0 - B=0.1505395810025273D+0 - V=0.5856426671038980D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4479957951904390D+0 - B=0.2039728156296050D+0 - V=0.6066386925777091D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5027076848919780D+0 - B=0.2571529941121107D+0 - V=0.6208824962234458D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5542087392260217D+0 - B=0.3092191375815670D+0 - V=0.6296314297822907D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6020850887375187D+0 - B=0.3593807506130276D+0 - V=0.6340423756791859D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4019851409179594D+0 - B=0.5063389934378671D-1 - V=0.5829627677107342D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4635614567449800D+0 - B=0.1032422269160612D+0 - V=0.6048693376081110D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5215860931591575D+0 - B=0.1566322094006254D+0 - V=0.6202362317732461D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5758202499099271D+0 - B=0.2098082827491099D+0 - V=0.6299005328403779D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6259893683876795D+0 - B=0.2618824114553391D+0 - V=0.6347722390609353D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5313795124811891D+0 - B=0.5263245019338556D-1 - V=0.6203778981238834D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5893317955931995D+0 - B=0.1061059730982005D+0 - V=0.6308414671239979D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6426246321215801D+0 - B=0.1594171564034221D+0 - V=0.6362706466959498D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6511904367376113D+0 - B=0.5354789536565540D-1 - V=0.6375414170333233D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD2030(X,Y,Z,W,N) - DOUBLE PRECISION X(2030) - DOUBLE PRECISION Y(2030) - DOUBLE PRECISION Z(2030) - DOUBLE PRECISION W(2030) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 2030-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.4656031899197431D-4 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.5421549195295507D-3 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2540835336814348D-1 - V=0.1778522133346553D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6399322800504915D-1 - V=0.2811325405682796D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1088269469804125D+0 - V=0.3548896312631459D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1570670798818287D+0 - V=0.4090310897173364D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2071163932282514D+0 - V=0.4493286134169965D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2578914044450844D+0 - V=0.4793728447962723D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3085687558169623D+0 - V=0.5015415319164265D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3584719706267024D+0 - V=0.5175127372677937D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4070135594428709D+0 - V=0.5285522262081019D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4536618626222638D+0 - V=0.5356832703713962D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4979195686463577D+0 - V=0.5397914736175170D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5393075111126999D+0 - V=0.5416899441599930D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6115617676843916D+0 - V=0.5419308476889938D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6414308435160159D+0 - V=0.5416936902030596D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6664099412721607D+0 - V=0.5419544338703164D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6859161771214913D+0 - V=0.5428983656630975D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6993625593503890D+0 - V=0.5442286500098193D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7062393387719380D+0 - V=0.5452250345057301D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7479028168349763D-1 - V=0.2568002497728530D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1848951153969366D+0 - V=0.3827211700292145D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3059529066581305D+0 - V=0.4579491561917824D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4285556101021362D+0 - V=0.5042003969083574D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5468758653496526D+0 - V=0.5312708889976025D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6565821978343439D+0 - V=0.5438401790747117D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1253901572367117D+0 - B=0.3681917226439641D-1 - V=0.3316041873197344D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1775721510383941D+0 - B=0.7982487607213301D-1 - V=0.3899113567153771D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2305693358216114D+0 - B=0.1264640966592335D+0 - V=0.4343343327201309D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2836502845992063D+0 - B=0.1751585683418957D+0 - V=0.4679415262318919D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3361794746232590D+0 - B=0.2247995907632670D+0 - V=0.4930847981631031D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3875979172264824D+0 - B=0.2745299257422246D+0 - V=0.5115031867540091D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4374019316999074D+0 - B=0.3236373482441118D+0 - V=0.5245217148457367D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4851275843340022D+0 - B=0.3714967859436741D+0 - V=0.5332041499895321D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5303391803806868D+0 - B=0.4175353646321745D+0 - V=0.5384583126021542D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5726197380596287D+0 - B=0.4612084406355461D+0 - V=0.5411067210798852D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2431520732564863D+0 - B=0.4258040133043952D-1 - V=0.4259797391468714D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3002096800895869D+0 - B=0.8869424306722721D-1 - V=0.4604931368460021D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3558554457457432D+0 - B=0.1368811706510655D+0 - V=0.4871814878255202D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4097782537048887D+0 - B=0.1860739985015033D+0 - V=0.5072242910074885D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4616337666067458D+0 - B=0.2354235077395853D+0 - V=0.5217069845235350D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5110707008417874D+0 - B=0.2842074921347011D+0 - V=0.5315785966280310D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5577415286163795D+0 - B=0.3317784414984102D+0 - V=0.5376833708758905D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6013060431366950D+0 - B=0.3775299002040700D+0 - V=0.5408032092069521D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3661596767261781D+0 - B=0.4599367887164592D-1 - V=0.4842744917904866D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4237633153506581D+0 - B=0.9404893773654421D-1 - V=0.5048926076188130D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4786328454658452D+0 - B=0.1431377109091971D+0 - V=0.5202607980478373D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5305702076789774D+0 - B=0.1924186388843570D+0 - V=0.5309932388325743D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5793436224231788D+0 - B=0.2411590944775190D+0 - V=0.5377419770895208D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6247069017094747D+0 - B=0.2886871491583605D+0 - V=0.5411696331677717D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4874315552535204D+0 - B=0.4804978774953206D-1 - V=0.5197996293282420D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5427337322059053D+0 - B=0.9716857199366665D-1 - V=0.5311120836622945D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5943493747246700D+0 - B=0.1465205839795055D+0 - V=0.5384309319956951D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6421314033564943D+0 - B=0.1953579449803574D+0 - V=0.5421859504051886D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6020628374713980D+0 - B=0.4916375015738108D-1 - V=0.5390948355046314D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6529222529856881D+0 - B=0.9861621540127005D-1 - V=0.5433312705027845D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD2354(X,Y,Z,W,N) - DOUBLE PRECISION X(2354) - DOUBLE PRECISION Y(2354) - DOUBLE PRECISION Z(2354) - DOUBLE PRECISION W(2354) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 2354-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.3922616270665292D-4 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.4703831750854424D-3 - Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.4678202801282136D-3 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2290024646530589D-1 - V=0.1437832228979900D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5779086652271284D-1 - V=0.2303572493577644D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.9863103576375984D-1 - V=0.2933110752447454D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1428155792982185D+0 - V=0.3402905998359838D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1888978116601463D+0 - V=0.3759138466870372D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2359091682970210D+0 - V=0.4030638447899798D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2831228833706171D+0 - V=0.4236591432242211D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3299495857966693D+0 - V=0.4390522656946746D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3758840802660796D+0 - V=0.4502523466626247D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4204751831009480D+0 - V=0.4580577727783541D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4633068518751051D+0 - V=0.4631391616615899D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5039849474507313D+0 - V=0.4660928953698676D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5421265793440747D+0 - V=0.4674751807936953D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6092660230557310D+0 - V=0.4676414903932920D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6374654204984869D+0 - V=0.4674086492347870D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6615136472609892D+0 - V=0.4674928539483207D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6809487285958127D+0 - V=0.4680748979686447D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6952980021665196D+0 - V=0.4690449806389040D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7041245497695400D+0 - V=0.4699877075860818D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6744033088306065D-1 - V=0.2099942281069176D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1678684485334166D+0 - V=0.3172269150712804D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2793559049539613D+0 - V=0.3832051358546523D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3935264218057639D+0 - V=0.4252193818146985D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5052629268232558D+0 - V=0.4513807963755000D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6107905315437531D+0 - V=0.4657797469114178D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1135081039843524D+0 - B=0.3331954884662588D-1 - V=0.2733362800522836D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1612866626099378D+0 - B=0.7247167465436538D-1 - V=0.3235485368463559D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2100786550168205D+0 - B=0.1151539110849745D+0 - V=0.3624908726013453D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2592282009459942D+0 - B=0.1599491097143677D+0 - V=0.3925540070712828D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3081740561320203D+0 - B=0.2058699956028027D+0 - V=0.4156129781116235D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3564289781578164D+0 - B=0.2521624953502911D+0 - V=0.4330644984623263D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4035587288240703D+0 - B=0.2982090785797674D+0 - V=0.4459677725921312D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4491671196373903D+0 - B=0.3434762087235733D+0 - V=0.4551593004456795D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4928854782917489D+0 - B=0.3874831357203437D+0 - V=0.4613341462749918D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5343646791958988D+0 - B=0.4297814821746926D+0 - V=0.4651019618269806D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5732683216530990D+0 - B=0.4699402260943537D+0 - V=0.4670249536100625D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2214131583218986D+0 - B=0.3873602040643895D-1 - V=0.3549555576441708D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2741796504750071D+0 - B=0.8089496256902013D-1 - V=0.3856108245249010D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3259797439149485D+0 - B=0.1251732177620872D+0 - V=0.4098622845756882D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3765441148826891D+0 - B=0.1706260286403185D+0 - V=0.4286328604268950D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4255773574530558D+0 - B=0.2165115147300408D+0 - V=0.4427802198993945D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4727795117058430D+0 - B=0.2622089812225259D+0 - V=0.4530473511488561D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5178546895819012D+0 - B=0.3071721431296201D+0 - V=0.4600805475703138D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5605141192097460D+0 - B=0.3508998998801138D+0 - V=0.4644599059958017D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6004763319352512D+0 - B=0.3929160876166931D+0 - V=0.4667274455712508D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3352842634946949D+0 - B=0.4202563457288019D-1 - V=0.4069360518020356D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3891971629814670D+0 - B=0.8614309758870850D-1 - V=0.4260442819919195D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4409875565542281D+0 - B=0.1314500879380001D+0 - V=0.4408678508029063D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4904893058592484D+0 - B=0.1772189657383859D+0 - V=0.4518748115548597D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5375056138769549D+0 - B=0.2228277110050294D+0 - V=0.4595564875375116D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5818255708669969D+0 - B=0.2677179935014386D+0 - V=0.4643988774315846D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6232334858144959D+0 - B=0.3113675035544165D+0 - V=0.4668827491646946D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4489485354492058D+0 - B=0.4409162378368174D-1 - V=0.4400541823741973D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5015136875933150D+0 - B=0.8939009917748489D-1 - V=0.4514512890193797D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5511300550512623D+0 - B=0.1351806029383365D+0 - V=0.4596198627347549D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5976720409858000D+0 - B=0.1808370355053196D+0 - V=0.4648659016801781D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6409956378989354D+0 - B=0.2257852192301602D+0 - V=0.4675502017157673D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5581222330827514D+0 - B=0.4532173421637160D-1 - V=0.4598494476455523D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6074705984161695D+0 - B=0.9117488031840314D-1 - V=0.4654916955152048D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6532272537379033D+0 - B=0.1369294213140155D+0 - V=0.4684709779505137D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6594761494500487D+0 - B=0.4589901487275583D-1 - V=0.4691445539106986D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD2702(X,Y,Z,W,N) - DOUBLE PRECISION X(2702) - DOUBLE PRECISION Y(2702) - DOUBLE PRECISION Z(2702) - DOUBLE PRECISION W(2702) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 2702-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.2998675149888161D-4 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.4077860529495355D-3 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2065562538818703D-1 - V=0.1185349192520667D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5250918173022379D-1 - V=0.1913408643425751D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.8993480082038376D-1 - V=0.2452886577209897D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1306023924436019D+0 - V=0.2862408183288702D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1732060388531418D+0 - V=0.3178032258257357D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2168727084820249D+0 - V=0.3422945667633690D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2609528309173586D+0 - V=0.3612790520235922D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3049252927938952D+0 - V=0.3758638229818521D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3483484138084404D+0 - V=0.3868711798859953D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3908321549106406D+0 - V=0.3949429933189938D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4320210071894814D+0 - V=0.4006068107541156D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4715824795890053D+0 - V=0.4043192149672723D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5091984794078453D+0 - V=0.4064947495808078D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5445580145650803D+0 - V=0.4075245619813152D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6072575796841768D+0 - V=0.4076423540893566D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6339484505755803D+0 - V=0.4074280862251555D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6570718257486958D+0 - V=0.4074163756012244D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6762557330090709D+0 - V=0.4077647795071246D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6911161696923790D+0 - V=0.4084517552782530D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7012841911659961D+0 - V=0.4092468459224052D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7064559272410020D+0 - V=0.4097872687240906D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6123554989894765D-1 - V=0.1738986811745028D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1533070348312393D+0 - V=0.2659616045280191D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2563902605244206D+0 - V=0.3240596008171533D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3629346991663361D+0 - V=0.3621195964432943D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4683949968987538D+0 - V=0.3868838330760539D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5694479240657952D+0 - V=0.4018911532693111D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6634465430993955D+0 - V=0.4089929432983252D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1033958573552305D+0 - B=0.3034544009063584D-1 - V=0.2279907527706409D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1473521412414395D+0 - B=0.6618803044247135D-1 - V=0.2715205490578897D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1924552158705967D+0 - B=0.1054431128987715D+0 - V=0.3057917896703976D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2381094362890328D+0 - B=0.1468263551238858D+0 - V=0.3326913052452555D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2838121707936760D+0 - B=0.1894486108187886D+0 - V=0.3537334711890037D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3291323133373415D+0 - B=0.2326374238761579D+0 - V=0.3700567500783129D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3736896978741460D+0 - B=0.2758485808485768D+0 - V=0.3825245372589122D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4171406040760013D+0 - B=0.3186179331996921D+0 - V=0.3918125171518296D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4591677985256915D+0 - B=0.3605329796303794D+0 - V=0.3984720419937579D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4994733831718418D+0 - B=0.4012147253586509D+0 - V=0.4029746003338211D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5377731830445096D+0 - B=0.4403050025570692D+0 - V=0.4057428632156627D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5737917830001331D+0 - B=0.4774565904277483D+0 - V=0.4071719274114857D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2027323586271389D+0 - B=0.3544122504976147D-1 - V=0.2990236950664119D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2516942375187273D+0 - B=0.7418304388646328D-1 - V=0.3262951734212878D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3000227995257181D+0 - B=0.1150502745727186D+0 - V=0.3482634608242413D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3474806691046342D+0 - B=0.1571963371209364D+0 - V=0.3656596681700892D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3938103180359209D+0 - B=0.1999631877247100D+0 - V=0.3791740467794218D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4387519590455703D+0 - B=0.2428073457846535D+0 - V=0.3894034450156905D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4820503960077787D+0 - B=0.2852575132906155D+0 - V=0.3968600245508371D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5234573778475101D+0 - B=0.3268884208674639D+0 - V=0.4019931351420050D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5627318647235282D+0 - B=0.3673033321675939D+0 - V=0.4052108801278599D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5996390607156954D+0 - B=0.4061211551830290D+0 - V=0.4068978613940934D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3084780753791947D+0 - B=0.3860125523100059D-1 - V=0.3454275351319704D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3589988275920223D+0 - B=0.7928938987104867D-1 - V=0.3629963537007920D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4078628415881973D+0 - B=0.1212614643030087D+0 - V=0.3770187233889873D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4549287258889735D+0 - B=0.1638770827382693D+0 - V=0.3878608613694378D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5000278512957279D+0 - B=0.2065965798260176D+0 - V=0.3959065270221274D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5429785044928199D+0 - B=0.2489436378852235D+0 - V=0.4015286975463570D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5835939850491711D+0 - B=0.2904811368946891D+0 - V=0.4050866785614717D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6216870353444856D+0 - B=0.3307941957666609D+0 - V=0.4069320185051913D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4151104662709091D+0 - B=0.4064829146052554D-1 - V=0.3760120964062763D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4649804275009218D+0 - B=0.8258424547294755D-1 - V=0.3870969564418064D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5124695757009662D+0 - B=0.1251841962027289D+0 - V=0.3955287790534055D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5574711100606224D+0 - B=0.1679107505976331D+0 - V=0.4015361911302668D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5998597333287227D+0 - B=0.2102805057358715D+0 - V=0.4053836986719548D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6395007148516600D+0 - B=0.2518418087774107D+0 - V=0.4073578673299117D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5188456224746252D+0 - B=0.4194321676077518D-1 - V=0.3954628379231406D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5664190707942778D+0 - B=0.8457661551921499D-1 - V=0.4017645508847530D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6110464353283153D+0 - B=0.1273652932519396D+0 - V=0.4059030348651293D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6526430302051563D+0 - B=0.1698173239076354D+0 - V=0.4080565809484880D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6167551880377548D+0 - B=0.4266398851548864D-1 - V=0.4063018753664651D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6607195418355383D+0 - B=0.8551925814238349D-1 - V=0.4087191292799671D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD3074(X,Y,Z,W,N) - DOUBLE PRECISION X(3074) - DOUBLE PRECISION Y(3074) - DOUBLE PRECISION Z(3074) - DOUBLE PRECISION W(3074) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 3074-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.2599095953754734D-4 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.3603134089687541D-3 - Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.3586067974412447D-3 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1886108518723392D-1 - V=0.9831528474385880D-4 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4800217244625303D-1 - V=0.1605023107954450D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.8244922058397242D-1 - V=0.2072200131464099D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1200408362484023D+0 - V=0.2431297618814187D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1595773530809965D+0 - V=0.2711819064496707D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2002635973434064D+0 - V=0.2932762038321116D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2415127590139982D+0 - V=0.3107032514197368D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2828584158458477D+0 - V=0.3243808058921213D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3239091015338138D+0 - V=0.3349899091374030D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3643225097962194D+0 - V=0.3430580688505218D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4037897083691802D+0 - V=0.3490124109290343D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4420247515194127D+0 - V=0.3532148948561955D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4787572538464938D+0 - V=0.3559862669062833D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5137265251275234D+0 - V=0.3576224317551411D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5466764056654611D+0 - V=0.3584050533086076D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6054859420813535D+0 - V=0.3584903581373224D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6308106701764562D+0 - V=0.3582991879040586D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6530369230179584D+0 - V=0.3582371187963125D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6718609524611158D+0 - V=0.3584353631122350D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6869676499894013D+0 - V=0.3589120166517785D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6980467077240748D+0 - V=0.3595445704531601D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7048241721250522D+0 - V=0.3600943557111074D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5591105222058232D-1 - V=0.1456447096742039D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1407384078513916D+0 - V=0.2252370188283782D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2364035438976309D+0 - V=0.2766135443474897D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3360602737818170D+0 - V=0.3110729491500851D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4356292630054665D+0 - V=0.3342506712303391D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5321569415256174D+0 - V=0.3491981834026860D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6232956305040554D+0 - V=0.3576003604348932D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.9469870086838469D-1 - B=0.2778748387309470D-1 - V=0.1921921305788564D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1353170300568141D+0 - B=0.6076569878628364D-1 - V=0.2301458216495632D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1771679481726077D+0 - B=0.9703072762711040D-1 - V=0.2604248549522893D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2197066664231751D+0 - B=0.1354112458524762D+0 - V=0.2845275425870697D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2624783557374927D+0 - B=0.1750996479744100D+0 - V=0.3036870897974840D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3050969521214442D+0 - B=0.2154896907449802D+0 - V=0.3188414832298066D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3472252637196021D+0 - B=0.2560954625740152D+0 - V=0.3307046414722089D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3885610219026360D+0 - B=0.2965070050624096D+0 - V=0.3398330969031360D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4288273776062765D+0 - B=0.3363641488734497D+0 - V=0.3466757899705373D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4677662471302948D+0 - B=0.3753400029836788D+0 - V=0.3516095923230054D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5051333589553359D+0 - B=0.4131297522144286D+0 - V=0.3549645184048486D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5406942145810492D+0 - B=0.4494423776081795D+0 - V=0.3570415969441392D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5742204122576457D+0 - B=0.4839938958841502D+0 - V=0.3581251798496118D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1865407027225188D+0 - B=0.3259144851070796D-1 - V=0.2543491329913348D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2321186453689432D+0 - B=0.6835679505297343D-1 - V=0.2786711051330776D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2773159142523882D+0 - B=0.1062284864451989D+0 - V=0.2985552361083679D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3219200192237254D+0 - B=0.1454404409323047D+0 - V=0.3145867929154039D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3657032593944029D+0 - B=0.1854018282582510D+0 - V=0.3273290662067609D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4084376778363622D+0 - B=0.2256297412014750D+0 - V=0.3372705511943501D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4499004945751427D+0 - B=0.2657104425000896D+0 - V=0.3448274437851510D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4898758141326335D+0 - B=0.3052755487631557D+0 - V=0.3503592783048583D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5281547442266309D+0 - B=0.3439863920645423D+0 - V=0.3541854792663162D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5645346989813992D+0 - B=0.3815229456121914D+0 - V=0.3565995517909428D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5988181252159848D+0 - B=0.4175752420966734D+0 - V=0.3578802078302898D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2850425424471603D+0 - B=0.3562149509862536D-1 - V=0.2958644592860982D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3324619433027876D+0 - B=0.7330318886871096D-1 - V=0.3119548129116835D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3785848333076282D+0 - B=0.1123226296008472D+0 - V=0.3250745225005984D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4232891028562115D+0 - B=0.1521084193337708D+0 - V=0.3355153415935208D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4664287050829722D+0 - B=0.1921844459223610D+0 - V=0.3435847568549328D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5078458493735726D+0 - B=0.2321360989678303D+0 - V=0.3495786831622488D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5473779816204180D+0 - B=0.2715886486360520D+0 - V=0.3537767805534621D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5848617133811376D+0 - B=0.3101924707571355D+0 - V=0.3564459815421428D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6201348281584888D+0 - B=0.3476121052890973D+0 - V=0.3578464061225468D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3852191185387871D+0 - B=0.3763224880035108D-1 - V=0.3239748762836212D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4325025061073423D+0 - B=0.7659581935637135D-1 - V=0.3345491784174287D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4778486229734490D+0 - B=0.1163381306083900D+0 - V=0.3429126177301782D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5211663693009000D+0 - B=0.1563890598752899D+0 - V=0.3492420343097421D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5623469504853703D+0 - B=0.1963320810149200D+0 - V=0.3537399050235257D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6012718188659246D+0 - B=0.2357847407258738D+0 - V=0.3566209152659172D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6378179206390117D+0 - B=0.2743846121244060D+0 - V=0.3581084321919782D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4836936460214534D+0 - B=0.3895902610739024D-1 - V=0.3426522117591512D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5293792562683797D+0 - B=0.7871246819312640D-1 - V=0.3491848770121379D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5726281253100033D+0 - B=0.1187963808202981D+0 - V=0.3539318235231476D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6133658776169068D+0 - B=0.1587914708061787D+0 - V=0.3570231438458694D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6515085491865307D+0 - B=0.1983058575227646D+0 - V=0.3586207335051714D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5778692716064976D+0 - B=0.3977209689791542D-1 - V=0.3541196205164025D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6207904288086192D+0 - B=0.7990157592981152D-1 - V=0.3574296911573953D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6608688171046802D+0 - B=0.1199671308754309D+0 - V=0.3591993279818963D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6656263089489130D+0 - B=0.4015955957805969D-1 - V=0.3595855034661997D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD3470(X,Y,Z,W,N) - DOUBLE PRECISION X(3470) - DOUBLE PRECISION Y(3470) - DOUBLE PRECISION Z(3470) - DOUBLE PRECISION W(3470) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 3470-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.2040382730826330D-4 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.3178149703889544D-3 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1721420832906233D-1 - V=0.8288115128076110D-4 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4408875374981770D-1 - V=0.1360883192522954D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7594680813878681D-1 - V=0.1766854454542662D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1108335359204799D+0 - V=0.2083153161230153D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1476517054388567D+0 - V=0.2333279544657158D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1856731870860615D+0 - V=0.2532809539930247D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2243634099428821D+0 - V=0.2692472184211158D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2633006881662727D+0 - V=0.2819949946811885D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3021340904916283D+0 - V=0.2920953593973030D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3405594048030089D+0 - V=0.2999889782948352D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3783044434007372D+0 - V=0.3060292120496902D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4151194767407910D+0 - V=0.3105109167522192D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4507705766443257D+0 - V=0.3136902387550312D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4850346056573187D+0 - V=0.3157984652454632D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5176950817792470D+0 - V=0.3170516518425422D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5485384240820989D+0 - V=0.3176568425633755D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6039117238943308D+0 - V=0.3177198411207062D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6279956655573113D+0 - V=0.3175519492394733D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6493636169568952D+0 - V=0.3174654952634756D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6677644117704504D+0 - V=0.3175676415467654D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6829368572115624D+0 - V=0.3178923417835410D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6946195818184121D+0 - V=0.3183788287531909D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7025711542057026D+0 - V=0.3188755151918807D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7066004767140119D+0 - V=0.3191916889313849D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5132537689946062D-1 - V=0.1231779611744508D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1297994661331225D+0 - V=0.1924661373839880D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2188852049401307D+0 - V=0.2380881867403424D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3123174824903457D+0 - V=0.2693100663037885D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4064037620738195D+0 - V=0.2908673382834366D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4984958396944782D+0 - V=0.3053914619381535D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5864975046021365D+0 - V=0.3143916684147777D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6686711634580175D+0 - V=0.3187042244055363D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.8715738780835950D-1 - B=0.2557175233367578D-1 - V=0.1635219535869790D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1248383123134007D+0 - B=0.5604823383376681D-1 - V=0.1968109917696070D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1638062693383378D+0 - B=0.8968568601900765D-1 - V=0.2236754342249974D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2035586203373176D+0 - B=0.1254086651976279D+0 - V=0.2453186687017181D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2436798975293774D+0 - B=0.1624780150162012D+0 - V=0.2627551791580541D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2838207507773806D+0 - B=0.2003422342683208D+0 - V=0.2767654860152220D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3236787502217692D+0 - B=0.2385628026255263D+0 - V=0.2879467027765895D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3629849554840691D+0 - B=0.2767731148783578D+0 - V=0.2967639918918702D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4014948081992087D+0 - B=0.3146542308245309D+0 - V=0.3035900684660351D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4389818379260225D+0 - B=0.3519196415895088D+0 - V=0.3087338237298308D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4752331143674377D+0 - B=0.3883050984023654D+0 - V=0.3124608838860167D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5100457318374018D+0 - B=0.4235613423908649D+0 - V=0.3150084294226743D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5432238388954868D+0 - B=0.4574484717196220D+0 - V=0.3165958398598402D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5745758685072442D+0 - B=0.4897311639255524D+0 - V=0.3174320440957372D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1723981437592809D+0 - B=0.3010630597881105D-1 - V=0.2182188909812599D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2149553257844597D+0 - B=0.6326031554204694D-1 - V=0.2399727933921445D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2573256081247422D+0 - B=0.9848566980258631D-1 - V=0.2579796133514652D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2993163751238106D+0 - B=0.1350835952384266D+0 - V=0.2727114052623535D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3407238005148000D+0 - B=0.1725184055442181D+0 - V=0.2846327656281355D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3813454978483264D+0 - B=0.2103559279730725D+0 - V=0.2941491102051334D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4209848104423343D+0 - B=0.2482278774554860D+0 - V=0.3016049492136107D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4594519699996300D+0 - B=0.2858099509982883D+0 - V=0.3072949726175648D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4965640166185930D+0 - B=0.3228075659915428D+0 - V=0.3114768142886460D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5321441655571562D+0 - B=0.3589459907204151D+0 - V=0.3143823673666223D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5660208438582166D+0 - B=0.3939630088864310D+0 - V=0.3162269764661535D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5980264315964364D+0 - B=0.4276029922949089D+0 - V=0.3172164663759821D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2644215852350733D+0 - B=0.3300939429072552D-1 - V=0.2554575398967435D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3090113743443063D+0 - B=0.6803887650078501D-1 - V=0.2701704069135677D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3525871079197808D+0 - B=0.1044326136206709D+0 - V=0.2823693413468940D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3950418005354029D+0 - B=0.1416751597517679D+0 - V=0.2922898463214289D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4362475663430163D+0 - B=0.1793408610504821D+0 - V=0.3001829062162428D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4760661812145854D+0 - B=0.2170630750175722D+0 - V=0.3062890864542953D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5143551042512103D+0 - B=0.2545145157815807D+0 - V=0.3108328279264746D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5509709026935597D+0 - B=0.2913940101706601D+0 - V=0.3140243146201245D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5857711030329428D+0 - B=0.3274169910910705D+0 - V=0.3160638030977130D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6186149917404392D+0 - B=0.3623081329317265D+0 - V=0.3171462882206275D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3586894569557064D+0 - B=0.3497354386450040D-1 - V=0.2812388416031796D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4035266610019441D+0 - B=0.7129736739757095D-1 - V=0.2912137500288045D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4467775312332510D+0 - B=0.1084758620193165D+0 - V=0.2993241256502206D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4883638346608543D+0 - B=0.1460915689241772D+0 - V=0.3057101738983822D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5281908348434601D+0 - B=0.1837790832369980D+0 - V=0.3105319326251432D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5661542687149311D+0 - B=0.2212075390874021D+0 - V=0.3139565514428167D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6021450102031452D+0 - B=0.2580682841160985D+0 - V=0.3161543006806366D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6360520783610050D+0 - B=0.2940656362094121D+0 - V=0.3172985960613294D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4521611065087196D+0 - B=0.3631055365867002D-1 - V=0.2989400336901431D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4959365651560963D+0 - B=0.7348318468484350D-1 - V=0.3054555883947677D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5376815804038283D+0 - B=0.1111087643812648D+0 - V=0.3104764960807702D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5773314480243768D+0 - B=0.1488226085145408D+0 - V=0.3141015825977616D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6148113245575056D+0 - B=0.1862892274135151D+0 - V=0.3164520621159896D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6500407462842380D+0 - B=0.2231909701714456D+0 - V=0.3176652305912204D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5425151448707213D+0 - B=0.3718201306118944D-1 - V=0.3105097161023939D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5841860556907931D+0 - B=0.7483616335067346D-1 - V=0.3143014117890550D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6234632186851500D+0 - B=0.1125990834266120D+0 - V=0.3168172866287200D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6602934551848843D+0 - B=0.1501303813157619D+0 - V=0.3181401865570968D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6278573968375105D+0 - B=0.3767559930245720D-1 - V=0.3170663659156037D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6665611711264577D+0 - B=0.7548443301360158D-1 - V=0.3185447944625510D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD3890(X,Y,Z,W,N) - DOUBLE PRECISION X(3890) - DOUBLE PRECISION Y(3890) - DOUBLE PRECISION Z(3890) - DOUBLE PRECISION W(3890) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 3890-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.1807395252196920D-4 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.2848008782238827D-3 - Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.2836065837530581D-3 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1587876419858352D-1 - V=0.7013149266673816D-4 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4069193593751206D-1 - V=0.1162798021956766D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7025888115257997D-1 - V=0.1518728583972105D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1027495450028704D+0 - V=0.1798796108216934D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1371457730893426D+0 - V=0.2022593385972785D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1727758532671953D+0 - V=0.2203093105575464D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2091492038929037D+0 - V=0.2349294234299855D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2458813281751915D+0 - V=0.2467682058747003D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2826545859450066D+0 - V=0.2563092683572224D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3191957291799622D+0 - V=0.2639253896763318D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3552621469299578D+0 - V=0.2699137479265108D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3906329503406230D+0 - V=0.2745196420166739D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4251028614093031D+0 - V=0.2779529197397593D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4584777520111870D+0 - V=0.2803996086684265D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4905711358710193D+0 - V=0.2820302356715842D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5212011669847385D+0 - V=0.2830056747491068D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5501878488737995D+0 - V=0.2834808950776839D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6025037877479342D+0 - V=0.2835282339078929D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6254572689549016D+0 - V=0.2833819267065800D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6460107179528248D+0 - V=0.2832858336906784D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6639541138154251D+0 - V=0.2833268235451244D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6790688515667495D+0 - V=0.2835432677029253D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6911338580371512D+0 - V=0.2839091722743049D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6999385956126490D+0 - V=0.2843308178875841D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7053037748656896D+0 - V=0.2846703550533846D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4732224387180115D-1 - V=0.1051193406971900D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1202100529326803D+0 - V=0.1657871838796974D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2034304820664855D+0 - V=0.2064648113714232D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2912285643573002D+0 - V=0.2347942745819741D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3802361792726768D+0 - V=0.2547775326597726D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4680598511056146D+0 - V=0.2686876684847025D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5528151052155599D+0 - V=0.2778665755515867D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6329386307803041D+0 - V=0.2830996616782929D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.8056516651369069D-1 - B=0.2363454684003124D-1 - V=0.1403063340168372D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1156476077139389D+0 - B=0.5191291632545936D-1 - V=0.1696504125939477D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1520473382760421D+0 - B=0.8322715736994519D-1 - V=0.1935787242745390D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1892986699745931D+0 - B=0.1165855667993712D+0 - V=0.2130614510521968D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2270194446777792D+0 - B=0.1513077167409504D+0 - V=0.2289381265931048D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2648908185093273D+0 - B=0.1868882025807859D+0 - V=0.2418630292816186D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3026389259574136D+0 - B=0.2229277629776224D+0 - V=0.2523400495631193D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3400220296151384D+0 - B=0.2590951840746235D+0 - V=0.2607623973449605D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3768217953335510D+0 - B=0.2951047291750847D+0 - V=0.2674441032689209D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4128372900921884D+0 - B=0.3307019714169930D+0 - V=0.2726432360343356D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4478807131815630D+0 - B=0.3656544101087634D+0 - V=0.2765787685924545D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4817742034089257D+0 - B=0.3997448951939695D+0 - V=0.2794428690642224D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5143472814653344D+0 - B=0.4327667110812024D+0 - V=0.2814099002062895D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5454346213905650D+0 - B=0.4645196123532293D+0 - V=0.2826429531578994D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5748739313170252D+0 - B=0.4948063555703345D+0 - V=0.2832983542550884D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1599598738286342D+0 - B=0.2792357590048985D-1 - V=0.1886695565284976D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1998097412500951D+0 - B=0.5877141038139065D-1 - V=0.2081867882748234D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2396228952566202D+0 - B=0.9164573914691377D-1 - V=0.2245148680600796D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2792228341097746D+0 - B=0.1259049641962687D+0 - V=0.2380370491511872D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3184251107546741D+0 - B=0.1610594823400863D+0 - V=0.2491398041852455D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3570481164426244D+0 - B=0.1967151653460898D+0 - V=0.2581632405881230D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3949164710492144D+0 - B=0.2325404606175168D+0 - V=0.2653965506227417D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4318617293970503D+0 - B=0.2682461141151439D+0 - V=0.2710857216747087D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4677221009931678D+0 - B=0.3035720116011973D+0 - V=0.2754434093903659D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5023417939270955D+0 - B=0.3382781859197439D+0 - V=0.2786579932519380D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5355701836636128D+0 - B=0.3721383065625942D+0 - V=0.2809011080679474D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5672608451328771D+0 - B=0.4049346360466055D+0 - V=0.2823336184560987D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5972704202540162D+0 - B=0.4364538098633802D+0 - V=0.2831101175806309D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2461687022333596D+0 - B=0.3070423166833368D-1 - V=0.2221679970354546D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2881774566286831D+0 - B=0.6338034669281885D-1 - V=0.2356185734270703D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3293963604116978D+0 - B=0.9742862487067941D-1 - V=0.2469228344805590D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3697303822241377D+0 - B=0.1323799532282290D+0 - V=0.2562726348642046D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4090663023135127D+0 - B=0.1678497018129336D+0 - V=0.2638756726753028D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4472819355411712D+0 - B=0.2035095105326114D+0 - V=0.2699311157390862D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4842513377231437D+0 - B=0.2390692566672091D+0 - V=0.2746233268403837D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5198477629962928D+0 - B=0.2742649818076149D+0 - V=0.2781225674454771D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5539453011883145D+0 - B=0.3088503806580094D+0 - V=0.2805881254045684D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5864196762401251D+0 - B=0.3425904245906614D+0 - V=0.2821719877004913D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6171484466668390D+0 - B=0.3752562294789468D+0 - V=0.2830222502333124D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3350337830565727D+0 - B=0.3261589934634747D-1 - V=0.2457995956744870D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3775773224758284D+0 - B=0.6658438928081572D-1 - V=0.2551474407503706D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4188155229848973D+0 - B=0.1014565797157954D+0 - V=0.2629065335195311D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4586805892009344D+0 - B=0.1368573320843822D+0 - V=0.2691900449925075D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4970895714224235D+0 - B=0.1724614851951608D+0 - V=0.2741275485754276D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5339505133960747D+0 - B=0.2079779381416412D+0 - V=0.2778530970122595D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5691665792531440D+0 - B=0.2431385788322288D+0 - V=0.2805010567646741D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6026387682680377D+0 - B=0.2776901883049853D+0 - V=0.2822055834031040D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6342676150163307D+0 - B=0.3113881356386632D+0 - V=0.2831016901243473D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4237951119537067D+0 - B=0.3394877848664351D-1 - V=0.2624474901131803D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4656918683234929D+0 - B=0.6880219556291447D-1 - V=0.2688034163039377D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5058857069185980D+0 - B=0.1041946859721635D+0 - V=0.2738932751287636D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5443204666713996D+0 - B=0.1398039738736393D+0 - V=0.2777944791242523D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5809298813759742D+0 - B=0.1753373381196155D+0 - V=0.2806011661660987D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6156416039447128D+0 - B=0.2105215793514010D+0 - V=0.2824181456597460D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6483801351066604D+0 - B=0.2450953312157051D+0 - V=0.2833585216577828D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5103616577251688D+0 - B=0.3485560643800719D-1 - V=0.2738165236962878D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5506738792580681D+0 - B=0.7026308631512033D-1 - V=0.2778365208203180D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5889573040995292D+0 - B=0.1059035061296403D+0 - V=0.2807852940418966D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6251641589516930D+0 - B=0.1414823925236026D+0 - V=0.2827245949674705D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6592414921570178D+0 - B=0.1767207908214530D+0 - V=0.2837342344829828D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5930314017533384D+0 - B=0.3542189339561672D-1 - V=0.2809233907610981D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6309812253390175D+0 - B=0.7109574040369549D-1 - V=0.2829930809742694D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6666296011353230D+0 - B=0.1067259792282730D+0 - V=0.2841097874111479D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6703715271049922D+0 - B=0.3569455268820809D-1 - V=0.2843455206008783D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD4334(X,Y,Z,W,N) - DOUBLE PRECISION X(4334) - DOUBLE PRECISION Y(4334) - DOUBLE PRECISION Z(4334) - DOUBLE PRECISION W(4334) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 4334-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.1449063022537883D-4 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.2546377329828424D-3 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1462896151831013D-1 - V=0.6018432961087496D-4 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3769840812493139D-1 - V=0.1002286583263673D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6524701904096891D-1 - V=0.1315222931028093D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.9560543416134648D-1 - V=0.1564213746876724D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1278335898929198D+0 - V=0.1765118841507736D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1613096104466031D+0 - V=0.1928737099311080D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1955806225745371D+0 - V=0.2062658534263270D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2302935218498028D+0 - V=0.2172395445953787D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2651584344113027D+0 - V=0.2262076188876047D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2999276825183209D+0 - V=0.2334885699462397D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3343828669718798D+0 - V=0.2393355273179203D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3683265013750518D+0 - V=0.2439559200468863D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4015763206518108D+0 - V=0.2475251866060002D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4339612026399770D+0 - V=0.2501965558158773D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4653180651114582D+0 - V=0.2521081407925925D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4954893331080803D+0 - V=0.2533881002388081D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5243207068924930D+0 - V=0.2541582900848261D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5516590479041704D+0 - V=0.2545365737525860D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6012371927804176D+0 - V=0.2545726993066799D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6231574466449819D+0 - V=0.2544456197465555D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6429416514181271D+0 - V=0.2543481596881064D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6604124272943595D+0 - V=0.2543506451429194D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6753851470408250D+0 - V=0.2544905675493763D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6876717970626160D+0 - V=0.2547611407344429D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6970895061319234D+0 - V=0.2551060375448869D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7034746912553310D+0 - V=0.2554291933816039D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7067017217542295D+0 - V=0.2556255710686343D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4382223501131123D-1 - V=0.9041339695118195D-4 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1117474077400006D+0 - V=0.1438426330079022D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1897153252911440D+0 - V=0.1802523089820518D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2724023009910331D+0 - V=0.2060052290565496D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3567163308709902D+0 - V=0.2245002248967466D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4404784483028087D+0 - V=0.2377059847731150D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5219833154161411D+0 - V=0.2468118955882525D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5998179868977553D+0 - V=0.2525410872966528D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6727803154548222D+0 - V=0.2553101409933397D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7476563943166086D-1 - B=0.2193168509461185D-1 - V=0.1212879733668632D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1075341482001416D+0 - B=0.4826419281533887D-1 - V=0.1472872881270931D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1416344885203259D+0 - B=0.7751191883575742D-1 - V=0.1686846601010828D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1766325315388586D+0 - B=0.1087558139247680D+0 - V=0.1862698414660208D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2121744174481514D+0 - B=0.1413661374253096D+0 - V=0.2007430956991861D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2479669443408145D+0 - B=0.1748768214258880D+0 - V=0.2126568125394796D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2837600452294113D+0 - B=0.2089216406612073D+0 - V=0.2224394603372113D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3193344933193984D+0 - B=0.2431987685545972D+0 - V=0.2304264522673135D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3544935442438745D+0 - B=0.2774497054377770D+0 - V=0.2368854288424087D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3890571932288154D+0 - B=0.3114460356156915D+0 - V=0.2420352089461772D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4228581214259090D+0 - B=0.3449806851913012D+0 - V=0.2460597113081295D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4557387211304052D+0 - B=0.3778618641248256D+0 - V=0.2491181912257687D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4875487950541643D+0 - B=0.4099086391698978D+0 - V=0.2513528194205857D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5181436529962997D+0 - B=0.4409474925853973D+0 - V=0.2528943096693220D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5473824095600661D+0 - B=0.4708094517711291D+0 - V=0.2538660368488136D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5751263398976174D+0 - B=0.4993275140354637D+0 - V=0.2543868648299022D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1489515746840028D+0 - B=0.2599381993267017D-1 - V=0.1642595537825183D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1863656444351767D+0 - B=0.5479286532462190D-1 - V=0.1818246659849308D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2238602880356348D+0 - B=0.8556763251425254D-1 - V=0.1966565649492420D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2612723375728160D+0 - B=0.1177257802267011D+0 - V=0.2090677905657991D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2984332990206190D+0 - B=0.1508168456192700D+0 - V=0.2193820409510504D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3351786584663333D+0 - B=0.1844801892177727D+0 - V=0.2278870827661928D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3713505522209120D+0 - B=0.2184145236087598D+0 - V=0.2348283192282090D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4067981098954663D+0 - B=0.2523590641486229D+0 - V=0.2404139755581477D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4413769993687534D+0 - B=0.2860812976901373D+0 - V=0.2448227407760734D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4749487182516394D+0 - B=0.3193686757808996D+0 - V=0.2482110455592573D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5073798105075426D+0 - B=0.3520226949547602D+0 - V=0.2507192397774103D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5385410448878654D+0 - B=0.3838544395667890D+0 - V=0.2524765968534880D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5683065353670530D+0 - B=0.4146810037640963D+0 - V=0.2536052388539425D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5965527620663510D+0 - B=0.4443224094681121D+0 - V=0.2542230588033068D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2299227700856157D+0 - B=0.2865757664057584D-1 - V=0.1944817013047896D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2695752998553267D+0 - B=0.5923421684485993D-1 - V=0.2067862362746635D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3086178716611389D+0 - B=0.9117817776057715D-1 - V=0.2172440734649114D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3469649871659077D+0 - B=0.1240593814082605D+0 - V=0.2260125991723423D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3845153566319655D+0 - B=0.1575272058259175D+0 - V=0.2332655008689523D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4211600033403215D+0 - B=0.1912845163525413D+0 - V=0.2391699681532458D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4567867834329882D+0 - B=0.2250710177858171D+0 - V=0.2438801528273928D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4912829319232061D+0 - B=0.2586521303440910D+0 - V=0.2475370504260665D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5245364793303812D+0 - B=0.2918112242865407D+0 - V=0.2502707235640574D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5564369788915756D+0 - B=0.3243439239067890D+0 - V=0.2522031701054241D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5868757697775287D+0 - B=0.3560536787835351D+0 - V=0.2534511269978784D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6157458853519617D+0 - B=0.3867480821242581D+0 - V=0.2541284914955151D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3138461110672113D+0 - B=0.3051374637507278D-1 - V=0.2161509250688394D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3542495872050569D+0 - B=0.6237111233730755D-1 - V=0.2248778513437852D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3935751553120181D+0 - B=0.9516223952401907D-1 - V=0.2322388803404617D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4317634668111147D+0 - B=0.1285467341508517D+0 - V=0.2383265471001355D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4687413842250821D+0 - B=0.1622318931656033D+0 - V=0.2432476675019525D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5044274237060283D+0 - B=0.1959581153836453D+0 - V=0.2471122223750674D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5387354077925727D+0 - B=0.2294888081183837D+0 - V=0.2500291752486870D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5715768898356105D+0 - B=0.2626031152713945D+0 - V=0.2521055942764682D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6028627200136111D+0 - B=0.2950904075286713D+0 - V=0.2534472785575503D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6325039812653463D+0 - B=0.3267458451113286D+0 - V=0.2541599713080121D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3981986708423407D+0 - B=0.3183291458749821D-1 - V=0.2317380975862936D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4382791182133300D+0 - B=0.6459548193880908D-1 - V=0.2378550733719775D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4769233057218166D+0 - B=0.9795757037087952D-1 - V=0.2428884456739118D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5140823911194238D+0 - B=0.1316307235126655D+0 - V=0.2469002655757292D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5496977833862983D+0 - B=0.1653556486358704D+0 - V=0.2499657574265851D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5837047306512727D+0 - B=0.1988931724126510D+0 - V=0.2521676168486082D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6160349566926879D+0 - B=0.2320174581438950D+0 - V=0.2535935662645334D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6466185353209440D+0 - B=0.2645106562168662D+0 - V=0.2543356743363214D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4810835158795404D+0 - B=0.3275917807743992D-1 - V=0.2427353285201535D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5199925041324341D+0 - B=0.6612546183967181D-1 - V=0.2468258039744386D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5571717692207494D+0 - B=0.9981498331474143D-1 - V=0.2500060956440310D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5925789250836378D+0 - B=0.1335687001410374D+0 - V=0.2523238365420979D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6261658523859670D+0 - B=0.1671444402896463D+0 - V=0.2538399260252846D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6578811126669331D+0 - B=0.2003106382156076D+0 - V=0.2546255927268069D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5609624612998100D+0 - B=0.3337500940231335D-1 - V=0.2500583360048449D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5979959659984670D+0 - B=0.6708750335901803D-1 - V=0.2524777638260203D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6330523711054002D+0 - B=0.1008792126424850D+0 - V=0.2540951193860656D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6660960998103972D+0 - B=0.1345050343171794D+0 - V=0.2549524085027472D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6365384364585819D+0 - B=0.3372799460737052D-1 - V=0.2542569507009158D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6710994302899275D+0 - B=0.6755249309678028D-1 - V=0.2552114127580376D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD4802(X,Y,Z,W,N) - DOUBLE PRECISION X(4802) - DOUBLE PRECISION Y(4802) - DOUBLE PRECISION Z(4802) - DOUBLE PRECISION W(4802) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 4802-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.9687521879420705D-4 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.2307897895367918D-3 - Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.2297310852498558D-3 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2335728608887064D-1 - V=0.7386265944001919D-4 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4352987836550653D-1 - V=0.8257977698542210D-4 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6439200521088801D-1 - V=0.9706044762057630D-4 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.9003943631993181D-1 - V=0.1302393847117003D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1196706615548473D+0 - V=0.1541957004600968D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1511715412838134D+0 - V=0.1704459770092199D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1835982828503801D+0 - V=0.1827374890942906D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2165081259155405D+0 - V=0.1926360817436107D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2496208720417563D+0 - V=0.2008010239494833D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2827200673567900D+0 - V=0.2075635983209175D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3156190823994346D+0 - V=0.2131306638690909D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3481476793749115D+0 - V=0.2176562329937335D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3801466086947226D+0 - V=0.2212682262991018D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4114652119634011D+0 - V=0.2240799515668565D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4419598786519751D+0 - V=0.2261959816187525D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4714925949329543D+0 - V=0.2277156368808855D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4999293972879466D+0 - V=0.2287351772128336D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5271387221431248D+0 - V=0.2293490814084085D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5529896780837761D+0 - V=0.2296505312376273D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6000856099481712D+0 - V=0.2296793832318756D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6210562192785175D+0 - V=0.2295785443842974D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6401165879934240D+0 - V=0.2295017931529102D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6571144029244334D+0 - V=0.2295059638184868D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6718910821718863D+0 - V=0.2296232343237362D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6842845591099010D+0 - V=0.2298530178740771D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6941353476269816D+0 - V=0.2301579790280501D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7012965242212991D+0 - V=0.2304690404996513D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7056471428242644D+0 - V=0.2307027995907102D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4595557643585895D-1 - V=0.9312274696671092D-4 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1049316742435023D+0 - V=0.1199919385876926D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1773548879549274D+0 - V=0.1598039138877690D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2559071411236127D+0 - V=0.1822253763574900D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3358156837985898D+0 - V=0.1988579593655040D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4155835743763893D+0 - V=0.2112620102533307D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4937894296167472D+0 - V=0.2201594887699007D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5691569694793316D+0 - V=0.2261622590895036D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6405840854894251D+0 - V=0.2296458453435705D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7345133894143348D-1 - B=0.2177844081486067D-1 - V=0.1006006990267000D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1009859834044931D+0 - B=0.4590362185775188D-1 - V=0.1227676689635876D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1324289619748758D+0 - B=0.7255063095690877D-1 - V=0.1467864280270117D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1654272109607127D+0 - B=0.1017825451960684D+0 - V=0.1644178912101232D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1990767186776461D+0 - B=0.1325652320980364D+0 - V=0.1777664890718961D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2330125945523278D+0 - B=0.1642765374496765D+0 - V=0.1884825664516690D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2670080611108287D+0 - B=0.1965360374337889D+0 - V=0.1973269246453848D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3008753376294316D+0 - B=0.2290726770542238D+0 - V=0.2046767775855328D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3344475596167860D+0 - B=0.2616645495370823D+0 - V=0.2107600125918040D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3675709724070786D+0 - B=0.2941150728843141D+0 - V=0.2157416362266829D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4001000887587812D+0 - B=0.3262440400919066D+0 - V=0.2197557816920721D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4318956350436028D+0 - B=0.3578835350611916D+0 - V=0.2229192611835437D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4628239056795531D+0 - B=0.3888751854043678D+0 - V=0.2253385110212775D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4927563229773636D+0 - B=0.4190678003222840D+0 - V=0.2271137107548774D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5215687136707969D+0 - B=0.4483151836883852D+0 - V=0.2283414092917525D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5491402346984905D+0 - B=0.4764740676087880D+0 - V=0.2291161673130077D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5753520160126075D+0 - B=0.5034021310998277D+0 - V=0.2295313908576598D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1388326356417754D+0 - B=0.2435436510372806D-1 - V=0.1438204721359031D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1743686900537244D+0 - B=0.5118897057342652D-1 - V=0.1607738025495257D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2099737037950268D+0 - B=0.8014695048539634D-1 - V=0.1741483853528379D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2454492590908548D+0 - B=0.1105117874155699D+0 - V=0.1851918467519151D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2807219257864278D+0 - B=0.1417950531570966D+0 - V=0.1944628638070613D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3156842271975842D+0 - B=0.1736604945719597D+0 - V=0.2022495446275152D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3502090945177752D+0 - B=0.2058466324693981D+0 - V=0.2087462382438514D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3841684849519686D+0 - B=0.2381284261195919D+0 - V=0.2141074754818308D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4174372367906016D+0 - B=0.2703031270422569D+0 - V=0.2184640913748162D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4498926465011892D+0 - B=0.3021845683091309D+0 - V=0.2219309165220329D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4814146229807701D+0 - B=0.3335993355165720D+0 - V=0.2246123118340624D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5118863625734701D+0 - B=0.3643833735518232D+0 - V=0.2266062766915125D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5411947455119144D+0 - B=0.3943789541958179D+0 - V=0.2280072952230796D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5692301500357246D+0 - B=0.4234320144403542D+0 - V=0.2289082025202583D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5958857204139576D+0 - B=0.4513897947419260D+0 - V=0.2294012695120025D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2156270284785766D+0 - B=0.2681225755444491D-1 - V=0.1722434488736947D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2532385054909710D+0 - B=0.5557495747805614D-1 - V=0.1830237421455091D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2902564617771537D+0 - B=0.8569368062950249D-1 - V=0.1923855349997633D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3266979823143256D+0 - B=0.1167367450324135D+0 - V=0.2004067861936271D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3625039627493614D+0 - B=0.1483861994003304D+0 - V=0.2071817297354263D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3975838937548699D+0 - B=0.1803821503011405D+0 - V=0.2128250834102103D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4318396099009774D+0 - B=0.2124962965666424D+0 - V=0.2174513719440102D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4651706555732742D+0 - B=0.2445221837805913D+0 - V=0.2211661839150214D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4974752649620969D+0 - B=0.2762701224322987D+0 - V=0.2240665257813102D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5286517579627517D+0 - B=0.3075627775211328D+0 - V=0.2262439516632620D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5586001195731895D+0 - B=0.3382311089826877D+0 - V=0.2277874557231869D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5872229902021319D+0 - B=0.3681108834741399D+0 - V=0.2287854314454994D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6144258616235123D+0 - B=0.3970397446872839D+0 - V=0.2293268499615575D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2951676508064861D+0 - B=0.2867499538750441D-1 - V=0.1912628201529828D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3335085485472725D+0 - B=0.5867879341903510D-1 - V=0.1992499672238701D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3709561760636381D+0 - B=0.8961099205022284D-1 - V=0.2061275533454027D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4074722861667498D+0 - B=0.1211627927626297D+0 - V=0.2119318215968572D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4429923648839117D+0 - B=0.1530748903554898D+0 - V=0.2167416581882652D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4774428052721736D+0 - B=0.1851176436721877D+0 - V=0.2206430730516600D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5107446539535904D+0 - B=0.2170829107658179D+0 - V=0.2237186938699523D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5428151370542935D+0 - B=0.2487786689026271D+0 - V=0.2260480075032884D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5735699292556964D+0 - B=0.2800239952795016D+0 - V=0.2277098884558542D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6029253794562866D+0 - B=0.3106445702878119D+0 - V=0.2287845715109671D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6307998987073145D+0 - B=0.3404689500841194D+0 - V=0.2293547268236294D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3752652273692719D+0 - B=0.2997145098184479D-1 - V=0.2056073839852528D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4135383879344028D+0 - B=0.6086725898678011D-1 - V=0.2114235865831876D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4506113885153907D+0 - B=0.9238849548435643D-1 - V=0.2163175629770551D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4864401554606072D+0 - B=0.1242786603851851D+0 - V=0.2203392158111650D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5209708076611709D+0 - B=0.1563086731483386D+0 - V=0.2235473176847839D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5541422135830122D+0 - B=0.1882696509388506D+0 - V=0.2260024141501235D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5858880915113817D+0 - B=0.2199672979126059D+0 - V=0.2277675929329182D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6161399390603444D+0 - B=0.2512165482924867D+0 - V=0.2289102112284834D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6448296482255090D+0 - B=0.2818368701871888D+0 - V=0.2295027954625118D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4544796274917948D+0 - B=0.3088970405060312D-1 - V=0.2161281589879992D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4919389072146628D+0 - B=0.6240947677636835D-1 - V=0.2201980477395102D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5279313026985183D+0 - B=0.9430706144280313D-1 - V=0.2234952066593166D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5624169925571135D+0 - B=0.1263547818770374D+0 - V=0.2260540098520838D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5953484627093287D+0 - B=0.1583430788822594D+0 - V=0.2279157981899988D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6266730715339185D+0 - B=0.1900748462555988D+0 - V=0.2291296918565571D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6563363204278871D+0 - B=0.2213599519592567D+0 - V=0.2297533752536649D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5314574716585696D+0 - B=0.3152508811515374D-1 - V=0.2234927356465995D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5674614932298185D+0 - B=0.6343865291465561D-1 - V=0.2261288012985219D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6017706004970264D+0 - B=0.9551503504223951D-1 - V=0.2280818160923688D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6343471270264178D+0 - B=0.1275440099801196D+0 - V=0.2293773295180159D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6651494599127802D+0 - B=0.1593252037671960D+0 - V=0.2300528767338634D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6050184986005704D+0 - B=0.3192538338496105D-1 - V=0.2281893855065666D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6390163550880400D+0 - B=0.6402824353962306D-1 - V=0.2295720444840727D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6711199107088448D+0 - B=0.9609805077002909D-1 - V=0.2303227649026753D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6741354429572275D+0 - B=0.3211853196273233D-1 - V=0.2304831913227114D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD5294(X,Y,Z,W,N) - DOUBLE PRECISION X(5294) - DOUBLE PRECISION Y(5294) - DOUBLE PRECISION Z(5294) - DOUBLE PRECISION W(5294) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 5294-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.9080510764308163D-4 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.2084824361987793D-3 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2303261686261450D-1 - V=0.5011105657239616D-4 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3757208620162394D-1 - V=0.5942520409683854D-4 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5821912033821852D-1 - V=0.9564394826109721D-4 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.8403127529194872D-1 - V=0.1185530657126338D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1122927798060578D+0 - V=0.1364510114230331D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1420125319192987D+0 - V=0.1505828825605415D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1726396437341978D+0 - V=0.1619298749867023D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2038170058115696D+0 - V=0.1712450504267789D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2352849892876508D+0 - V=0.1789891098164999D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2668363354312461D+0 - V=0.1854474955629795D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2982941279900452D+0 - V=0.1908148636673661D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3295002922087076D+0 - V=0.1952377405281833D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3603094918363593D+0 - V=0.1988349254282232D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3905857895173920D+0 - V=0.2017079807160050D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4202005758160837D+0 - V=0.2039473082709094D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4490310061597227D+0 - V=0.2056360279288953D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4769586160311491D+0 - V=0.2068525823066865D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5038679887049750D+0 - V=0.2076724877534488D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5296454286519961D+0 - V=0.2081694278237885D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5541776207164850D+0 - V=0.2084157631219326D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5990467321921213D+0 - V=0.2084381531128593D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6191467096294587D+0 - V=0.2083476277129307D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6375251212901849D+0 - V=0.2082686194459732D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6540514381131168D+0 - V=0.2082475686112415D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6685899064391510D+0 - V=0.2083139860289915D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6810013009681648D+0 - V=0.2084745561831237D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6911469578730340D+0 - V=0.2087091313375890D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6988956915141736D+0 - V=0.2089718413297697D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7041335794868720D+0 - V=0.2092003303479793D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7067754398018567D+0 - V=0.2093336148263241D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3840368707853623D-1 - V=0.7591708117365267D-4 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.9835485954117399D-1 - V=0.1083383968169186D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1665774947612998D+0 - V=0.1403019395292510D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2405702335362910D+0 - V=0.1615970179286436D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3165270770189046D+0 - V=0.1771144187504911D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3927386145645443D+0 - V=0.1887760022988168D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4678825918374656D+0 - V=0.1973474670768214D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5408022024266935D+0 - V=0.2033787661234659D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6104967445752438D+0 - V=0.2072343626517331D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6760910702685738D+0 - V=0.2091177834226918D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6655644120217392D-1 - B=0.1936508874588424D-1 - V=0.9316684484675566D-4 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.9446246161270182D-1 - B=0.4252442002115869D-1 - V=0.1116193688682976D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1242651925452509D+0 - B=0.6806529315354374D-1 - V=0.1298623551559414D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1553438064846751D+0 - B=0.9560957491205369D-1 - V=0.1450236832456426D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1871137110542670D+0 - B=0.1245931657452888D+0 - V=0.1572719958149914D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2192612628836257D+0 - B=0.1545385828778978D+0 - V=0.1673234785867195D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2515682807206955D+0 - B=0.1851004249723368D+0 - V=0.1756860118725188D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2838535866287290D+0 - B=0.2160182608272384D+0 - V=0.1826776290439367D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3159578817528521D+0 - B=0.2470799012277111D+0 - V=0.1885116347992865D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3477370882791392D+0 - B=0.2781014208986402D+0 - V=0.1933457860170574D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3790576960890540D+0 - B=0.3089172523515731D+0 - V=0.1973060671902064D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4097938317810200D+0 - B=0.3393750055472244D+0 - V=0.2004987099616311D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4398256572859637D+0 - B=0.3693322470987730D+0 - V=0.2030170909281499D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4690384114718480D+0 - B=0.3986541005609877D+0 - V=0.2049461460119080D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4973216048301053D+0 - B=0.4272112491408562D+0 - V=0.2063653565200186D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5245681526132446D+0 - B=0.4548781735309936D+0 - V=0.2073507927381027D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5506733911803888D+0 - B=0.4815315355023251D+0 - V=0.2079764593256122D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5755339829522475D+0 - B=0.5070486445801855D+0 - V=0.2083150534968778D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1305472386056362D+0 - B=0.2284970375722366D-1 - V=0.1262715121590664D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1637327908216477D+0 - B=0.4812254338288384D-1 - V=0.1414386128545972D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1972734634149637D+0 - B=0.7531734457511935D-1 - V=0.1538740401313898D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2308694653110130D+0 - B=0.1039043639882017D+0 - V=0.1642434942331432D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2643899218338160D+0 - B=0.1334526587117626D+0 - V=0.1729790609237496D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2977171599622171D+0 - B=0.1636414868936382D+0 - V=0.1803505190260828D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3307293903032310D+0 - B=0.1942195406166568D+0 - V=0.1865475350079657D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3633069198219073D+0 - B=0.2249752879943753D+0 - V=0.1917182669679069D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3953346955922727D+0 - B=0.2557218821820032D+0 - V=0.1959851709034382D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4267018394184914D+0 - B=0.2862897925213193D+0 - V=0.1994529548117882D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4573009622571704D+0 - B=0.3165224536636518D+0 - V=0.2022138911146548D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4870279559856109D+0 - B=0.3462730221636496D+0 - V=0.2043518024208592D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5157819581450322D+0 - B=0.3754016870282835D+0 - V=0.2059450313018110D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5434651666465393D+0 - B=0.4037733784993613D+0 - V=0.2070685715318472D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5699823887764627D+0 - B=0.4312557784139123D+0 - V=0.2077955310694373D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5952403350947741D+0 - B=0.4577175367122110D+0 - V=0.2081980387824712D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2025152599210369D+0 - B=0.2520253617719557D-1 - V=0.1521318610377956D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2381066653274425D+0 - B=0.5223254506119000D-1 - V=0.1622772720185755D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2732823383651612D+0 - B=0.8060669688588620D-1 - V=0.1710498139420709D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3080137692611118D+0 - B=0.1099335754081255D+0 - V=0.1785911149448736D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3422405614587601D+0 - B=0.1399120955959857D+0 - V=0.1850125313687736D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3758808773890420D+0 - B=0.1702977801651705D+0 - V=0.1904229703933298D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4088458383438932D+0 - B=0.2008799256601680D+0 - V=0.1949259956121987D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4410450550841152D+0 - B=0.2314703052180836D+0 - V=0.1986161545363960D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4723879420561312D+0 - B=0.2618972111375892D+0 - V=0.2015790585641370D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5027843561874343D+0 - B=0.2920013195600270D+0 - V=0.2038934198707418D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5321453674452458D+0 - B=0.3216322555190551D+0 - V=0.2056334060538251D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5603839113834030D+0 - B=0.3506456615934198D+0 - V=0.2068705959462289D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5874150706875146D+0 - B=0.3789007181306267D+0 - V=0.2076753906106002D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6131559381660038D+0 - B=0.4062580170572782D+0 - V=0.2081179391734803D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2778497016394506D+0 - B=0.2696271276876226D-1 - V=0.1700345216228943D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3143733562261912D+0 - B=0.5523469316960465D-1 - V=0.1774906779990410D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3501485810261827D+0 - B=0.8445193201626464D-1 - V=0.1839659377002642D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3851430322303653D+0 - B=0.1143263119336083D+0 - V=0.1894987462975169D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4193013979470415D+0 - B=0.1446177898344475D+0 - V=0.1941548809452595D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4525585960458567D+0 - B=0.1751165438438091D+0 - V=0.1980078427252384D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4848447779622947D+0 - B=0.2056338306745660D+0 - V=0.2011296284744488D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5160871208276894D+0 - B=0.2359965487229226D+0 - V=0.2035888456966776D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5462112185696926D+0 - B=0.2660430223139146D+0 - V=0.2054516325352142D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5751425068101757D+0 - B=0.2956193664498032D+0 - V=0.2067831033092635D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6028073872853596D+0 - B=0.3245763905312779D+0 - V=0.2076485320284876D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6291338275278409D+0 - B=0.3527670026206972D+0 - V=0.2081141439525255D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3541797528439391D+0 - B=0.2823853479435550D-1 - V=0.1834383015469222D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3908234972074657D+0 - B=0.5741296374713106D-1 - V=0.1889540591777677D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4264408450107590D+0 - B=0.8724646633650199D-1 - V=0.1936677023597375D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4609949666553286D+0 - B=0.1175034422915616D+0 - V=0.1976176495066504D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4944389496536006D+0 - B=0.1479755652628428D+0 - V=0.2008536004560983D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5267194884346086D+0 - B=0.1784740659484352D+0 - V=0.2034280351712291D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5577787810220990D+0 - B=0.2088245700431244D+0 - V=0.2053944466027758D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5875563763536670D+0 - B=0.2388628136570763D+0 - V=0.2068077642882360D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6159910016391269D+0 - B=0.2684308928769185D+0 - V=0.2077250949661599D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6430219602956268D+0 - B=0.2973740761960252D+0 - V=0.2082062440705320D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4300647036213646D+0 - B=0.2916399920493977D-1 - V=0.1934374486546626D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4661486308935531D+0 - B=0.5898803024755659D-1 - V=0.1974107010484300D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5009658555287261D+0 - B=0.8924162698525409D-1 - V=0.2007129290388658D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5344824270447704D+0 - B=0.1197185199637321D+0 - V=0.2033736947471293D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5666575997416371D+0 - B=0.1502300756161382D+0 - V=0.2054287125902493D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5974457471404752D+0 - B=0.1806004191913564D+0 - V=0.2069184936818894D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6267984444116886D+0 - B=0.2106621764786252D+0 - V=0.2078883689808782D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6546664713575417D+0 - B=0.2402526932671914D+0 - V=0.2083886366116359D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5042711004437253D+0 - B=0.2982529203607657D-1 - V=0.2006593275470817D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5392127456774380D+0 - B=0.6008728062339922D-1 - V=0.2033728426135397D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5726819437668618D+0 - B=0.9058227674571398D-1 - V=0.2055008781377608D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6046469254207278D+0 - B=0.1211219235803400D+0 - V=0.2070651783518502D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6350716157434952D+0 - B=0.1515286404791580D+0 - V=0.2080953335094320D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6639177679185454D+0 - B=0.1816314681255552D+0 - V=0.2086284998988521D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5757276040972253D+0 - B=0.3026991752575440D-1 - V=0.2055549387644668D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6090265823139755D+0 - B=0.6078402297870770D-1 - V=0.2071871850267654D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6406735344387661D+0 - B=0.9135459984176636D-1 - V=0.2082856600431965D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6706397927793709D+0 - B=0.1218024155966590D+0 - V=0.2088705858819358D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6435019674426665D+0 - B=0.3052608357660639D-1 - V=0.2083995867536322D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6747218676375681D+0 - B=0.6112185773983089D-1 - V=0.2090509712889637D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - SUBROUTINE LD5810(X,Y,Z,W,N) - DOUBLE PRECISION X(5810) - DOUBLE PRECISION Y(5810) - DOUBLE PRECISION Z(5810) - DOUBLE PRECISION W(5810) - INTEGER N - DOUBLE PRECISION A,B,V -CVW -CVW LEBEDEV 5810-POINT ANGULAR GRID -CVW -chvd -chvd This subroutine is part of a set of subroutines that generate -chvd Lebedev grids [1-6] for integration on a sphere. The original -chvd C-code [1] was kindly provided by Dr. Dmitri N. Laikov and -chvd translated into fortran by Dr. Christoph van Wuellen. -chvd This subroutine was translated using a C to fortran77 conversion -chvd tool written by Dr. Christoph van Wuellen. -chvd -chvd Users of this code are asked to include reference [1] in their -chvd publications, and in the user- and programmers-manuals -chvd describing their codes. -chvd -chvd This code was distributed through CCL (http://www.ccl.net/). -chvd -chvd [1] V.I. Lebedev, and D.N. Laikov -chvd "A quadrature formula for the sphere of the 131st -chvd algebraic order of accuracy" -chvd Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. -chvd -chvd [2] V.I. Lebedev -chvd "A quadrature formula for the sphere of 59th algebraic -chvd order of accuracy" -chvd Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. -chvd -chvd [3] V.I. Lebedev, and A.L. Skorokhodov -chvd "Quadrature formulas of orders 41, 47, and 53 for the sphere" -chvd Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. -chvd -chvd [4] V.I. Lebedev -chvd "Spherical quadrature formulas exact to orders 25-29" -chvd Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. -chvd -chvd [5] V.I. Lebedev -chvd "Quadratures on a sphere" -chvd Computational Mathematics and Mathematical Physics, Vol. 16, -chvd 1976, pp. 10-24. -chvd -chvd [6] V.I. Lebedev -chvd "Values of the nodes and weights of ninth to seventeenth -chvd order Gauss-Markov quadrature formulae invariant under the -chvd octahedron group with inversion" -chvd Computational Mathematics and Mathematical Physics, Vol. 15, -chvd 1975, pp. 44-51. -chvd - N=1 - V=0.9735347946175486D-5 - Call GEN_OH( 1, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.1907581241803167D-3 - Call GEN_OH( 2, N, X(N), Y(N), Z(N), W(N), A, B, V) - V=0.1901059546737578D-3 - Call GEN_OH( 3, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1182361662400277D-1 - V=0.3926424538919212D-4 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3062145009138958D-1 - V=0.6667905467294382D-4 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5329794036834243D-1 - V=0.8868891315019135D-4 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7848165532862220D-1 - V=0.1066306000958872D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1054038157636201D+0 - V=0.1214506743336128D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1335577797766211D+0 - V=0.1338054681640871D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1625769955502252D+0 - V=0.1441677023628504D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1921787193412792D+0 - V=0.1528880200826557D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2221340534690548D+0 - V=0.1602330623773609D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2522504912791132D+0 - V=0.1664102653445244D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2823610860679697D+0 - V=0.1715845854011323D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3123173966267560D+0 - V=0.1758901000133069D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3419847036953789D+0 - V=0.1794382485256736D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3712386456999758D+0 - V=0.1823238106757407D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3999627649876828D+0 - V=0.1846293252959976D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4280466458648093D+0 - V=0.1864284079323098D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4553844360185711D+0 - V=0.1877882694626914D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4818736094437834D+0 - V=0.1887716321852025D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5074138709260629D+0 - V=0.1894381638175673D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5319061304570707D+0 - V=0.1898454899533629D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5552514978677286D+0 - V=0.1900497929577815D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5981009025246183D+0 - V=0.1900671501924092D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6173990192228116D+0 - V=0.1899837555533510D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6351365239411131D+0 - V=0.1899014113156229D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6512010228227200D+0 - V=0.1898581257705106D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6654758363948120D+0 - V=0.1898804756095753D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6778410414853370D+0 - V=0.1899793610426402D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6881760887484110D+0 - V=0.1901464554844117D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6963645267094598D+0 - V=0.1903533246259542D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7023010617153579D+0 - V=0.1905556158463228D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.7059004636628753D+0 - V=0.1907037155663528D-3 - Call GEN_OH( 4, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3552470312472575D-1 - V=0.5992997844249967D-4 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.9151176620841283D-1 - V=0.9749059382456978D-4 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1566197930068980D+0 - V=0.1241680804599158D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2265467599271907D+0 - V=0.1437626154299360D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2988242318581361D+0 - V=0.1584200054793902D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3717482419703886D+0 - V=0.1694436550982744D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4440094491758889D+0 - V=0.1776617014018108D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5145337096756642D+0 - V=0.1836132434440077D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5824053672860230D+0 - V=0.1876494727075983D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6468283961043370D+0 - V=0.1899906535336482D-3 - Call GEN_OH( 5, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6095964259104373D-1 - B=0.1787828275342931D-1 - V=0.8143252820767350D-4 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.8811962270959388D-1 - B=0.3953888740792096D-1 - V=0.9998859890887728D-4 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1165936722428831D+0 - B=0.6378121797722990D-1 - V=0.1156199403068359D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1460232857031785D+0 - B=0.8985890813745037D-1 - V=0.1287632092635513D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1761197110181755D+0 - B=0.1172606510576162D+0 - V=0.1398378643365139D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2066471190463718D+0 - B=0.1456102876970995D+0 - V=0.1491876468417391D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2374076026328152D+0 - B=0.1746153823011775D+0 - V=0.1570855679175456D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2682305474337051D+0 - B=0.2040383070295584D+0 - V=0.1637483948103775D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2989653312142369D+0 - B=0.2336788634003698D+0 - V=0.1693500566632843D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3294762752772209D+0 - B=0.2633632752654219D+0 - V=0.1740322769393633D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3596390887276086D+0 - B=0.2929369098051601D+0 - V=0.1779126637278296D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3893383046398812D+0 - B=0.3222592785275512D+0 - V=0.1810908108835412D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4184653789358347D+0 - B=0.3512004791195743D+0 - V=0.1836529132600190D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4469172319076166D+0 - B=0.3796385677684537D+0 - V=0.1856752841777379D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4745950813276976D+0 - B=0.4074575378263879D+0 - V=0.1872270566606832D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5014034601410262D+0 - B=0.4345456906027828D+0 - V=0.1883722645591307D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5272493404551239D+0 - B=0.4607942515205134D+0 - V=0.1891714324525297D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5520413051846366D+0 - B=0.4860961284181720D+0 - V=0.1896827480450146D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5756887237503077D+0 - B=0.5103447395342790D+0 - V=0.1899628417059528D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1225039430588352D+0 - B=0.2136455922655793D-1 - V=0.1123301829001669D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1539113217321372D+0 - B=0.4520926166137188D-1 - V=0.1253698826711277D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1856213098637712D+0 - B=0.7086468177864818D-1 - V=0.1366266117678531D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2174998728035131D+0 - B=0.9785239488772918D-1 - V=0.1462736856106918D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2494128336938330D+0 - B=0.1258106396267210D+0 - V=0.1545076466685412D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2812321562143480D+0 - B=0.1544529125047001D+0 - V=0.1615096280814007D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3128372276456111D+0 - B=0.1835433512202753D+0 - V=0.1674366639741759D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3441145160177973D+0 - B=0.2128813258619585D+0 - V=0.1724225002437900D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3749567714853510D+0 - B=0.2422913734880829D+0 - V=0.1765810822987288D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4052621732015610D+0 - B=0.2716163748391453D+0 - V=0.1800104126010751D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4349335453522385D+0 - B=0.3007127671240280D+0 - V=0.1827960437331284D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4638776641524965D+0 - B=0.3294470677216479D+0 - V=0.1850140300716308D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4920046410462687D+0 - B=0.3576932543699155D+0 - V=0.1867333507394938D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5192273554861704D+0 - B=0.3853307059757764D+0 - V=0.1880178688638289D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5454609081136522D+0 - B=0.4122425044452694D+0 - V=0.1889278925654758D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5706220661424140D+0 - B=0.4383139587781027D+0 - V=0.1895213832507346D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5946286755181518D+0 - B=0.4634312536300553D+0 - V=0.1898548277397420D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.1905370790924295D+0 - B=0.2371311537781979D-1 - V=0.1349105935937341D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2242518717748009D+0 - B=0.4917878059254806D-1 - V=0.1444060068369326D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2577190808025936D+0 - B=0.7595498960495142D-1 - V=0.1526797390930008D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2908724534927187D+0 - B=0.1036991083191100D+0 - V=0.1598208771406474D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3236354020056219D+0 - B=0.1321348584450234D+0 - V=0.1659354368615331D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3559267359304543D+0 - B=0.1610316571314789D+0 - V=0.1711279910946440D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3876637123676956D+0 - B=0.1901912080395707D+0 - V=0.1754952725601440D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4187636705218842D+0 - B=0.2194384950137950D+0 - V=0.1791247850802529D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4491449019883107D+0 - B=0.2486155334763858D+0 - V=0.1820954300877716D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4787270932425445D+0 - B=0.2775768931812335D+0 - V=0.1844788524548449D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5074315153055574D+0 - B=0.3061863786591120D+0 - V=0.1863409481706220D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5351810507738336D+0 - B=0.3343144718152556D+0 - V=0.1877433008795068D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5619001025975381D+0 - B=0.3618362729028427D+0 - V=0.1887444543705232D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5875144035268046D+0 - B=0.3886297583620408D+0 - V=0.1894009829375006D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6119507308734495D+0 - B=0.4145742277792031D+0 - V=0.1897683345035198D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2619733870119463D+0 - B=0.2540047186389353D-1 - V=0.1517327037467653D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.2968149743237949D+0 - B=0.5208107018543989D-1 - V=0.1587740557483543D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3310451504860488D+0 - B=0.7971828470885599D-1 - V=0.1649093382274097D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3646215567376676D+0 - B=0.1080465999177927D+0 - V=0.1701915216193265D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3974916785279360D+0 - B=0.1368413849366629D+0 - V=0.1746847753144065D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4295967403772029D+0 - B=0.1659073184763559D+0 - V=0.1784555512007570D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4608742854473447D+0 - B=0.1950703730454614D+0 - V=0.1815687562112174D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4912598858949903D+0 - B=0.2241721144376724D+0 - V=0.1840864370663302D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5206882758945558D+0 - B=0.2530655255406489D+0 - V=0.1860676785390006D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5490940914019819D+0 - B=0.2816118409731066D+0 - V=0.1875690583743703D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5764123302025542D+0 - B=0.3096780504593238D+0 - V=0.1886453236347225D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6025786004213506D+0 - B=0.3371348366394987D+0 - V=0.1893501123329645D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6275291964794956D+0 - B=0.3638547827694396D+0 - V=0.1897366184519868D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3348189479861771D+0 - B=0.2664841935537443D-1 - V=0.1643908815152736D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.3699515545855295D+0 - B=0.5424000066843495D-1 - V=0.1696300350907768D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4042003071474669D+0 - B=0.8251992715430854D-1 - V=0.1741553103844483D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4375320100182624D+0 - B=0.1112695182483710D+0 - V=0.1780015282386092D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4699054490335947D+0 - B=0.1402964116467816D+0 - V=0.1812116787077125D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5012739879431952D+0 - B=0.1694275117584291D+0 - V=0.1838323158085421D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5315874883754966D+0 - B=0.1985038235312689D+0 - V=0.1859113119837737D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5607937109622117D+0 - B=0.2273765660020893D+0 - V=0.1874969220221698D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5888393223495521D+0 - B=0.2559041492849764D+0 - V=0.1886375612681076D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6156705979160163D+0 - B=0.2839497251976899D+0 - V=0.1893819575809276D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6412338809078123D+0 - B=0.3113791060500690D+0 - V=0.1897794748256767D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4076051259257167D+0 - B=0.2757792290858463D-1 - V=0.1738963926584846D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4423788125791520D+0 - B=0.5584136834984293D-1 - V=0.1777442359873466D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4760480917328258D+0 - B=0.8457772087727143D-1 - V=0.1810010815068719D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5085838725946297D+0 - B=0.1135975846359248D+0 - V=0.1836920318248129D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5399513637391218D+0 - B=0.1427286904765053D+0 - V=0.1858489473214328D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5701118433636380D+0 - B=0.1718112740057635D+0 - V=0.1875079342496592D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5990240530606021D+0 - B=0.2006944855985351D+0 - V=0.1887080239102310D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6266452685139695D+0 - B=0.2292335090598907D+0 - V=0.1894905752176822D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6529320971415942D+0 - B=0.2572871512353714D+0 - V=0.1898991061200695D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.4791583834610126D+0 - B=0.2826094197735932D-1 - V=0.1809065016458791D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5130373952796940D+0 - B=0.5699871359683649D-1 - V=0.1836297121596799D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5456252429628476D+0 - B=0.8602712528554394D-1 - V=0.1858426916241869D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5768956329682385D+0 - B=0.1151748137221281D+0 - V=0.1875654101134641D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6068186944699046D+0 - B=0.1442811654136362D+0 - V=0.1888240751833503D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6353622248024907D+0 - B=0.1731930321657680D+0 - V=0.1896497383866979D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6624927035731797D+0 - B=0.2017619958756061D+0 - V=0.1900775530219121D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5484933508028488D+0 - B=0.2874219755907391D-1 - V=0.1858525041478814D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.5810207682142106D+0 - B=0.5778312123713695D-1 - V=0.1876248690077947D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6120955197181352D+0 - B=0.8695262371439526D-1 - V=0.1889404439064607D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6416944284294319D+0 - B=0.1160893767057166D+0 - V=0.1898168539265290D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6697926391731260D+0 - B=0.1450378826743251D+0 - V=0.1902779940661772D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6147594390585488D+0 - B=0.2904957622341456D-1 - V=0.1890125641731815D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6455390026356783D+0 - B=0.5823809152617197D-1 - V=0.1899434637795751D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6747258588365477D+0 - B=0.8740384899884715D-1 - V=0.1904520856831751D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - A=0.6772135750395347D+0 - B=0.2919946135808105D-1 - V=0.1905534498734563D-3 - Call GEN_OH( 6, N, X(N), Y(N), Z(N), W(N), A, B, V) - N=N-1 - RETURN - END - - diff --git a/plugins/DFT_Utils/functional.irp.f b/plugins/DFT_Utils/functional.irp.f deleted file mode 100644 index e034a244..00000000 --- a/plugins/DFT_Utils/functional.irp.f +++ /dev/null @@ -1,54 +0,0 @@ -subroutine ex_lda(rho_a,rho_b,ex,vx_a,vx_b) - include 'constants.include.F' - implicit none - double precision, intent(in) :: rho_a,rho_b - double precision, intent(out) :: ex,vx_a,vx_b - double precision :: tmp_a,tmp_b - tmp_a = rho_a**(c_1_3) - tmp_b = rho_b**(c_1_3) - ex = cst_lda * (tmp_a*tmp_a*tmp_a*tmp_a + tmp_b*tmp_b*tmp_b*tmp_b) - vx_a = cst_lda * c_4_3 * tmp_a - vx_b = cst_lda * c_4_3 * tmp_b - -end - - BEGIN_PROVIDER [double precision, lda_exchange, (N_states)] -&BEGIN_PROVIDER [double precision, lda_ex_potential_alpha_ao,(ao_num_align,ao_num,N_states)] -&BEGIN_PROVIDER [double precision, lda_ex_potential_beta_ao,(ao_num_align,ao_num,N_states)] - - implicit none - integer :: i,j,k,l - integer :: m,n - double precision :: aos_array(ao_num) - double precision :: r(3) - lda_ex_potential_alpha_ao = 0.d0 - lda_ex_potential_beta_ao = 0.d0 - do l = 1, N_states - lda_exchange(l) = 0.d0 - do j = 1, nucl_num - do i = 1, n_points_radial_grid - do k = 1, n_points_integration_angular - double precision :: rho_a,rho_b,ex - double precision :: vx_a,vx_b - rho_a = one_body_dm_mo_alpha_at_grid_points(k,i,j,l) - rho_b = one_body_dm_mo_beta_at_grid_points(k,i,j,l) - call ex_lda(rho_a,rho_b,ex,vx_a,vx_b) - lda_exchange(l) += final_weight_functions_at_grid_points(k,i,j) * ex - r(1) = grid_points_per_atom(1,k,i,j) - r(2) = grid_points_per_atom(2,k,i,j) - r(3) = grid_points_per_atom(3,k,i,j) - call give_all_aos_at_r(r,aos_array) - do m = 1, ao_num -! lda_ex_potential_ao(m,m,l) += (vx_a + vx_b) * aos_array(m)*aos_array(m) - do n = 1, ao_num - lda_ex_potential_alpha_ao(m,n,l) += (vx_a ) * aos_array(m)*aos_array(n) * final_weight_functions_at_grid_points(k,i,j) - lda_ex_potential_beta_ao(m,n,l) += (vx_b) * aos_array(m)*aos_array(n) * final_weight_functions_at_grid_points(k,i,j) - enddo - enddo - enddo - enddo - enddo - enddo - -END_PROVIDER - diff --git a/plugins/DFT_Utils/grid_density.irp.f b/plugins/DFT_Utils/grid_density.irp.f index 7c9d2c05..6071a18b 100644 --- a/plugins/DFT_Utils/grid_density.irp.f +++ b/plugins/DFT_Utils/grid_density.irp.f @@ -1,60 +1,42 @@ - BEGIN_PROVIDER [integer, n_points_integration_angular] +BEGIN_PROVIDER [integer, n_points_angular_grid] implicit none - n_points_integration_angular = 110 - END_PROVIDER + n_points_angular_grid = 50 +END_PROVIDER BEGIN_PROVIDER [integer, n_points_radial_grid] implicit none - n_points_radial_grid = 100 + n_points_radial_grid = 10000 END_PROVIDER - BEGIN_PROVIDER [double precision, angular_quadrature_points, (n_points_integration_angular,3) ] -&BEGIN_PROVIDER [double precision, weights_angular_points, (n_points_integration_angular)] + BEGIN_PROVIDER [double precision, angular_quadrature_points, (n_points_angular_grid,3) ] +&BEGIN_PROVIDER [double precision, weights_angular_points, (n_points_angular_grid)] implicit none BEGIN_DOC ! weights and grid points for the integration on the angular variables on ! the unit sphere centered on (0,0,0) ! According to the LEBEDEV scheme END_DOC - angular_quadrature_points = 0.d0 - weights_angular_points = 0.d0 -!call cal_quad(n_points_integration_angular, angular_quadrature_points,weights_angular_points) + call cal_quad(n_points_angular_grid, angular_quadrature_points,weights_angular_points) include 'constants.include.F' - integer :: i,n + integer :: i double precision :: accu double precision :: degre_rad - degre_rad = pi/180.d0 - accu = 0.d0 - double precision :: x(n_points_integration_angular),y(n_points_integration_angular),z(n_points_integration_angular),w(n_points_integration_angular) - call LD0110(X,Y,Z,W,N) - do i = 1, n_points_integration_angular - angular_quadrature_points(i,1) = x(i) - angular_quadrature_points(i,2) = y(i) - angular_quadrature_points(i,3) = z(i) - weights_angular_points(i) = w(i) * 4.d0 * pi - accu += w(i) - enddo -!do i = 1, n_points_integration_angular +!degre_rad = 180.d0/pi +!accu = 0.d0 +!do i = 1, n_points_integration_angular_lebedev ! accu += weights_angular_integration_lebedev(i) -! weights_angular_points(i) = weights_angular_integration_lebedev(i) * 4.d0 * pi +! weights_angular_points(i) = weights_angular_integration_lebedev(i) * 2.d0 * pi ! angular_quadrature_points(i,1) = dcos ( degre_rad * theta_angular_integration_lebedev(i)) & ! * dsin ( degre_rad * phi_angular_integration_lebedev(i)) ! angular_quadrature_points(i,2) = dsin ( degre_rad * theta_angular_integration_lebedev(i)) & ! * dsin ( degre_rad * phi_angular_integration_lebedev(i)) ! angular_quadrature_points(i,3) = dcos ( degre_rad * phi_angular_integration_lebedev(i)) - -!!weights_angular_points(i) = weights_angular_integration_lebedev(i) -!!angular_quadrature_points(i,1) = dcos ( degre_rad * phi_angular_integration_lebedev(i)) & -!! * dsin ( degre_rad * theta_angular_integration_lebedev(i)) -!!angular_quadrature_points(i,2) = dsin ( degre_rad * phi_angular_integration_lebedev(i)) & -!! * dsin ( degre_rad * theta_angular_integration_lebedev(i)) -!!angular_quadrature_points(i,3) = dcos ( degre_rad * theta_angular_integration_lebedev(i)) !enddo - print*,'ANGULAR' - print*,'' - print*,'accu = ',accu - ASSERT( dabs(accu - 1.D0) < 1.d-10) +!print*,'ANGULAR' +!print*,'' +!print*,'accu = ',accu +!ASSERT( dabs(accu - 1.D0) < 1.d-10) END_PROVIDER @@ -81,7 +63,7 @@ END_PROVIDER END_PROVIDER -BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_integration_angular,n_points_radial_grid,nucl_num)] +BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_angular_grid,n_points_radial_grid,nucl_num)] BEGIN_DOC ! points for integration over space END_DOC @@ -97,7 +79,7 @@ BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_integration_ double precision :: x,r x = grid_points_radial(j) ! x value for the mapping of the [0, +\infty] to [0,1] r = knowles_function(alpha_knowles(int(nucl_charge(i))),m_knowles,x) ! value of the radial coordinate for the integration - do k = 1, n_points_integration_angular ! explicit values of the grid points centered around each atom + do k = 1, n_points_angular_grid ! explicit values of the grid points centered around each atom grid_points_per_atom(1,k,j,i) = x_ref + angular_quadrature_points(k,1) * r grid_points_per_atom(2,k,j,i) = y_ref + angular_quadrature_points(k,2) * r grid_points_per_atom(3,k,j,i) = z_ref + angular_quadrature_points(k,3) * r @@ -106,7 +88,7 @@ BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_integration_ enddo END_PROVIDER -BEGIN_PROVIDER [double precision, weight_functions_at_grid_points, (n_points_integration_angular,n_points_radial_grid,nucl_num) ] +BEGIN_PROVIDER [double precision, weight_functions_at_grid_points, (n_points_angular_grid,n_points_radial_grid,nucl_num) ] BEGIN_DOC ! Weight function at grid points : w_n(r) according to the equation (22) of Becke original paper (JCP, 88, 1988) ! the "n" discrete variable represents the nucleis which in this array is represented by the last dimension @@ -120,7 +102,7 @@ BEGIN_PROVIDER [double precision, weight_functions_at_grid_points, (n_points_int ! run over all points in space do j = 1, nucl_num ! that are referred to each atom do k = 1, n_points_radial_grid -1 !for each radial grid attached to the "jth" atom - do l = 1, n_points_integration_angular ! for each angular point attached to the "jth" atom + do l = 1, n_points_angular_grid ! for each angular point attached to the "jth" atom r(1) = grid_points_per_atom(1,l,k,j) r(2) = grid_points_per_atom(2,l,k,j) r(3) = grid_points_per_atom(3,l,k,j) @@ -133,6 +115,7 @@ BEGIN_PROVIDER [double precision, weight_functions_at_grid_points, (n_points_int enddo accu = 1.d0/accu weight_functions_at_grid_points(l,k,j) = tmp_array(j) * accu +! print*,weight_functions_at_grid_points(l,k,j) enddo enddo enddo @@ -140,65 +123,43 @@ BEGIN_PROVIDER [double precision, weight_functions_at_grid_points, (n_points_int END_PROVIDER -BEGIN_PROVIDER [double precision, final_weight_functions_at_grid_points, (n_points_integration_angular,n_points_radial_grid,nucl_num) ] - BEGIN_DOC -! Weight function at grid points : w_n(r) according to the equation (22) of Becke original paper (JCP, 88, 1988) -! the "n" discrete variable represents the nucleis which in this array is represented by the last dimension -! and the points are labelled by the other dimensions - END_DOC + BEGIN_PROVIDER [double precision, one_body_dm_mo_alpha_at_grid_points, (n_points_angular_grid,n_points_radial_grid,nucl_num) ] +&BEGIN_PROVIDER [double precision, one_body_dm_mo_beta_at_grid_points, (n_points_angular_grid,n_points_radial_grid,nucl_num) ] implicit none integer :: i,j,k,l,m - double precision :: r(3) - double precision :: accu,cell_function_becke - double precision :: tmp_array(nucl_num) - double precision :: contrib_integration,x - double precision :: derivative_knowles_function,knowles_function - ! run over all points in space - do j = 1, nucl_num ! that are referred to each atom - do i = 1, n_points_radial_grid -1 !for each radial grid attached to the "jth" atom - x = grid_points_radial(i) ! x value for the mapping of the [0, +\infty] to [0,1] - do k = 1, n_points_integration_angular ! for each angular point attached to the "jth" atom - contrib_integration = derivative_knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x) & - *knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x)**2 - final_weight_functions_at_grid_points(k,i,j) = weights_angular_points(k) * weight_functions_at_grid_points(k,i,j) * contrib_integration * dr_radial_integral - enddo - enddo - enddo - -END_PROVIDER - - - BEGIN_PROVIDER [double precision, one_body_dm_mo_alpha_at_grid_points, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ] -&BEGIN_PROVIDER [double precision, one_body_dm_mo_beta_at_grid_points, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ] - implicit none - integer :: i,j,k,l,m,i_state double precision :: contrib double precision :: r(3) double precision :: aos_array(ao_num),mos_array(mo_tot_num) - do i_state = 1, N_states do j = 1, nucl_num - do k = 1, n_points_radial_grid - do l = 1, n_points_integration_angular - one_body_dm_mo_alpha_at_grid_points(l,k,j,i_state) = 0.d0 - one_body_dm_mo_beta_at_grid_points(l,k,j,i_state) = 0.d0 + do k = 1, n_points_radial_grid -1 + do l = 1, n_points_angular_grid + one_body_dm_mo_alpha_at_grid_points(l,k,j) = 0.d0 + one_body_dm_mo_beta_at_grid_points(l,k,j) = 0.d0 r(1) = grid_points_per_atom(1,l,k,j) r(2) = grid_points_per_atom(2,l,k,j) r(3) = grid_points_per_atom(3,l,k,j) +! call give_all_aos_at_r(r,aos_array) +! do i = 1, ao_num +! do m = 1, ao_num +! contrib = aos_array(i) * aos_array(m) +! one_body_dm_mo_alpha_at_grid_points(l,k,j) += one_body_dm_ao_alpha(i,m) * contrib +! one_body_dm_mo_beta_at_grid_points(l,k,j) += one_body_dm_ao_beta(i,m) * contrib +! enddo +! enddo + call give_all_mos_at_r(r,mos_array) - do m = 1, mo_tot_num - do i = 1, mo_tot_num - if(dabs(one_body_dm_mo_alpha(i,m,i_state)).lt.1.d-10)cycle + do i = 1, mo_tot_num + do m = 1, mo_tot_num contrib = mos_array(i) * mos_array(m) - one_body_dm_mo_alpha_at_grid_points(l,k,j,i_state) += one_body_dm_mo_alpha(i,m,i_state) * contrib - one_body_dm_mo_beta_at_grid_points(l,k,j,i_state) += one_body_dm_mo_beta(i,m,i_state) * contrib + one_body_dm_mo_alpha_at_grid_points(l,k,j) += one_body_dm_mo_alpha(i,m) * contrib + one_body_dm_mo_beta_at_grid_points(l,k,j) += one_body_dm_mo_beta(i,m) * contrib enddo enddo enddo enddo enddo - enddo END_PROVIDER diff --git a/plugins/DFT_Utils/integration_3d.irp.f b/plugins/DFT_Utils/integration_3d.irp.f index a665349a..43eb1ab8 100644 --- a/plugins/DFT_Utils/integration_3d.irp.f +++ b/plugins/DFT_Utils/integration_3d.irp.f @@ -4,11 +4,18 @@ double precision function step_function_becke(x) double precision :: f_function_becke integer :: i,n_max_becke +!if(x.lt.-1.d0)then +! step_function_becke = 0.d0 +!else if (x .gt.1)then +! step_function_becke = 0.d0 +!else step_function_becke = f_function_becke(x) - do i = 1,5 +!!n_max_becke = 1 + do i = 1, 4 step_function_becke = f_function_becke(step_function_becke) enddo step_function_becke = 0.5d0*(1.d0 - step_function_becke) +!endif end double precision function f_function_becke(x) diff --git a/plugins/DFT_Utils/integration_radial.irp.f b/plugins/DFT_Utils/integration_radial.irp.f index 0708658f..4943783b 100644 --- a/plugins/DFT_Utils/integration_radial.irp.f +++ b/plugins/DFT_Utils/integration_radial.irp.f @@ -4,7 +4,7 @@ double precision :: accu integer :: i,j,k,l double precision :: x - double precision :: integrand(n_points_integration_angular), weights(n_points_integration_angular) + double precision :: integrand(n_points_angular_grid), weights(n_points_angular_grid) double precision :: f_average_angular_alpha,f_average_angular_beta double precision :: derivative_knowles_function,knowles_function @@ -12,7 +12,7 @@ ! according ot equation (6) of the paper of Becke (JCP, (88), 1988) ! Here the m index is referred to the w_m(r) weight functions of equation (22) ! Run over all points of integrations : there are - ! n_points_radial_grid (i) * n_points_integration_angular (k) + ! n_points_radial_grid (i) * n_points_angular_grid (k) do j = 1, nucl_num integral_density_alpha_knowles_becke_per_atom(j) = 0.d0 integral_density_beta_knowles_becke_per_atom(j) = 0.d0 @@ -20,13 +20,14 @@ ! Angular integration over the solid angle Omega for a FIXED angular coordinate "r" f_average_angular_alpha = 0.d0 f_average_angular_beta = 0.d0 - do k = 1, n_points_integration_angular - f_average_angular_alpha += weights_angular_points(k) * one_body_dm_mo_alpha_at_grid_points(k,i,j,1) * weight_functions_at_grid_points(k,i,j) - f_average_angular_beta += weights_angular_points(k) * one_body_dm_mo_beta_at_grid_points(k,i,j,1) * weight_functions_at_grid_points(k,i,j) + do k = 1, n_points_angular_grid + f_average_angular_alpha += weights_angular_points(k) * one_body_dm_mo_alpha_at_grid_points(k,i,j) * weight_functions_at_grid_points(k,i,j) + f_average_angular_beta += weights_angular_points(k) * one_body_dm_mo_beta_at_grid_points(k,i,j) * weight_functions_at_grid_points(k,i,j) enddo ! x = grid_points_radial(i) ! x value for the mapping of the [0, +\infty] to [0,1] double precision :: contrib_integration +! print*,m_knowles contrib_integration = derivative_knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x) & *knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x)**2 integral_density_alpha_knowles_becke_per_atom(j) += contrib_integration *f_average_angular_alpha diff --git a/plugins/DFT_Utils/test_integration_3d_density.irp.f b/plugins/DFT_Utils/test_integration_3d_density.irp.f index dba02805..93ce58f4 100644 --- a/plugins/DFT_Utils/test_integration_3d_density.irp.f +++ b/plugins/DFT_Utils/test_integration_3d_density.irp.f @@ -4,55 +4,13 @@ program pouet touch read_wf print*,'m_knowles = ',m_knowles call routine - call routine3 end - - - -subroutine routine3 - implicit none - integer :: i,j,k,l - double precision :: accu - accu = 0.d0 - do j = 1, nucl_num ! that are referred to each atom - do i = 1, n_points_radial_grid -1 !for each radial grid attached to the "jth" atom - do k = 1, n_points_integration_angular ! for each angular point attached to the "jth" atom - accu += final_weight_functions_at_grid_points(k,i,j) * one_body_dm_mo_alpha_at_grid_points(k,i,j,1) - enddo - enddo - enddo - print*, accu - print*, 'lda_exchange',lda_exchange - -end -subroutine routine2 - implicit none - integer :: i,j,k,l - double precision :: x,y,z - double precision :: r - double precision :: accu - accu = 0.d0 - r = 1.d0 - do k = 1, n_points_integration_angular - x = angular_quadrature_points(k,1) * r - y = angular_quadrature_points(k,2) * r - z = angular_quadrature_points(k,3) * r - accu += weights_angular_points(k) * (x**2 + y**2 + z**2) - enddo - print*, accu - -end - - subroutine routine implicit none integer :: i double precision :: accu(2) accu = 0.d0 - do i = 1, N_det - call debug_det(psi_det(1,1,i),N_int) - enddo do i = 1, nucl_num accu(1) += integral_density_alpha_knowles_becke_per_atom(i) accu(2) += integral_density_beta_knowles_becke_per_atom(i) @@ -61,18 +19,6 @@ subroutine routine print*,'Nalpha = ',elec_alpha_num print*,'accu(2) = ',accu(2) print*,'Nalpha = ',elec_beta_num - - accu = 0.d0 - do i = 1, mo_tot_num - accu(1) += one_body_dm_mo_alpha_average(i,i) - accu(2) += one_body_dm_mo_beta_average(i,i) - enddo - - - print*,' ' - print*,' ' - print*,'accu(1) = ',accu(1) - print*,'accu(2) = ',accu(2) end diff --git a/plugins/FCIdump/NEEDED_CHILDREN_MODULES b/plugins/FCIdump/NEEDED_CHILDREN_MODULES index 8d60d3c7..34de8ddb 100644 --- a/plugins/FCIdump/NEEDED_CHILDREN_MODULES +++ b/plugins/FCIdump/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Determinants Davidson core_integrals +Determinants Davidson diff --git a/plugins/FCIdump/fcidump.irp.f b/plugins/FCIdump/fcidump.irp.f index 8d334fc5..f93c1128 100644 --- a/plugins/FCIdump/fcidump.irp.f +++ b/plugins/FCIdump/fcidump.irp.f @@ -1,25 +1,21 @@ program fcidump implicit none - character*(128) :: output - integer :: i_unit_output,getUnitAndOpen - output=trim(ezfio_filename)//'.FCIDUMP' - i_unit_output = getUnitAndOpen(output,'w') integer :: i,j,k,l - integer :: i1,j1,k1,l1 - integer :: i2,j2,k2,l2 + integer :: ii(8), jj(8), kk(8),ll(8) integer*8 :: m character*(2), allocatable :: A(:) - write(i_unit_output,*) '&FCI NORB=', n_act_orb, ', NELEC=', elec_num-n_core_orb*2, & + print *, '&FCI NORB=', mo_tot_num, ', NELEC=', elec_num, & ', MS2=', (elec_alpha_num-elec_beta_num), ',' - allocate (A(n_act_orb)) + allocate (A(mo_tot_num)) A = '1,' - write(i_unit_output,*) 'ORBSYM=', (A(i), i=1,n_act_orb) - write(i_unit_output,*) 'ISYM=0,' - write(i_unit_output,*) '/' + print *, 'ORBSYM=', (A(i), i=1,mo_tot_num) + print *,'ISYM=0,' + print *,'/' deallocate(A) + integer*8 :: i8, k1 integer(key_kind), allocatable :: keys(:) double precision, allocatable :: values(:) integer(cache_map_size_kind) :: n_elements, n_elements_max @@ -27,18 +23,14 @@ program fcidump double precision :: get_mo_bielec_integral, integral - do l=1,n_act_orb - l1 = list_act(l) - do k=1,n_act_orb - k1 = list_act(k) - do j=l,n_act_orb - j1 = list_act(j) - do i=k,n_act_orb - i1 = list_act(i) - if (i1>=j1) then - integral = get_mo_bielec_integral(i1,j1,k1,l1,mo_integrals_map) + do l=1,mo_tot_num + do k=1,mo_tot_num + do j=l,mo_tot_num + do i=k,mo_tot_num + if (i>=j) then + integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) if (dabs(integral) > mo_integrals_threshold) then - write(i_unit_output,*) integral, i,k,j,l + print *, integral, i,k,j,l endif end if enddo @@ -46,15 +38,13 @@ program fcidump enddo enddo - do j=1,n_act_orb - j1 = list_act(j) - do i=j,n_act_orb - i1 = list_act(i) - integral = mo_mono_elec_integral(i1,j1) + core_fock_operator(i1,j1) + do j=1,mo_tot_num + do i=j,mo_tot_num + integral = mo_mono_elec_integral(i,j) if (dabs(integral) > mo_integrals_threshold) then - write(i_unit_output,*) integral, i,j,0,0 + print *, integral, i,j,0,0 endif enddo enddo - write(i_unit_output,*) core_energy, 0, 0, 0, 0 + print *, 0.d0, 0, 0, 0, 0 end diff --git a/plugins/FOBOCI/NEEDED_CHILDREN_MODULES b/plugins/FOBOCI/NEEDED_CHILDREN_MODULES index 25d61c69..16fce081 100644 --- a/plugins/FOBOCI/NEEDED_CHILDREN_MODULES +++ b/plugins/FOBOCI/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Perturbation Selectors_no_sorted SCF_density Davidson CISD +Perturbation Selectors_no_sorted Hartree_Fock Davidson CISD diff --git a/plugins/FOBOCI/SC2_1h1p.irp.f b/plugins/FOBOCI/SC2_1h1p.irp.f index a6e7e506..7733831c 100644 --- a/plugins/FOBOCI/SC2_1h1p.irp.f +++ b/plugins/FOBOCI/SC2_1h1p.irp.f @@ -356,7 +356,7 @@ subroutine dressing_1h1p_by_2h2p(dets_in,u_in,diag_H_elements,dim_in,sze,N_st,Ni c_ref = 1.d0/u_in(index_hf,1) do k = 1, n_singles l = index_singles(k) - diag_H_elements(1) -= diag_H_elements(l) + diag_H_elements(0) -= diag_H_elements(l) enddo ! do k = 1, n_doubles ! l = index_doubles(k) diff --git a/plugins/FOBOCI/all_singles.irp.f b/plugins/FOBOCI/all_singles.irp.f index 7c321b72..65d81e07 100644 --- a/plugins/FOBOCI/all_singles.irp.f +++ b/plugins/FOBOCI/all_singles.irp.f @@ -48,7 +48,6 @@ subroutine all_single(e_pt2) print*,'-----------------------' print*,'i = ',i call H_apply_just_mono(pt2, norm_pert, H_pert_diag, N_st) - call make_s2_eigenfunction_first_order call diagonalize_CI print*,'N_det = ',N_det print*,'E = ',CI_energy(1) diff --git a/plugins/FOBOCI/create_1h_or_1p.irp.f b/plugins/FOBOCI/create_1h_or_1p.irp.f index c5205903..41ec7b6c 100644 --- a/plugins/FOBOCI/create_1h_or_1p.irp.f +++ b/plugins/FOBOCI/create_1h_or_1p.irp.f @@ -29,13 +29,21 @@ subroutine create_restart_and_1h(i_hole) enddo enddo enddo - integer :: N_det_old N_det_old = N_det - - logical, allocatable :: duplicate(:) - allocate (new_det(N_int,2,n_new_det),duplicate(n_new_det)) + N_det += n_new_det + allocate (new_det(N_int,2,n_new_det)) + if (psi_det_size < N_det) then + psi_det_size = N_det + TOUCH psi_det_size + endif + do i = 1, N_det_old + do k = 1, N_int + psi_det(k,1,i) = old_psi_det(k,1,i) + psi_det(k,2,i) = old_psi_det(k,2,i) + enddo + enddo n_new_det = 0 do j = 1, n_act_orb @@ -50,56 +58,19 @@ subroutine create_restart_and_1h(i_hole) if(i_ok .ne. 1)cycle n_new_det +=1 do k = 1, N_int - new_det(k,1,n_new_det) = key_tmp(k,1) - new_det(k,2,n_new_det) = key_tmp(k,2) + psi_det(k,1,n_det_old+n_new_det) = key_tmp(k,1) + psi_det(k,2,n_det_old+n_new_det) = key_tmp(k,2) enddo + psi_coef(n_det_old+n_new_det,:) = 0.d0 enddo enddo enddo - integer :: i_test - duplicate = .False. - do i = 1, n_new_det - if(duplicate(i))cycle - do j = i+1, n_new_det - i_test = 0 - do ispin =1 ,2 - do k = 1, N_int - i_test += popcnt(xor(new_det(k,ispin,i),new_det(k,ispin,j))) - enddo - enddo - if(i_test.eq.0)then - duplicate(j) = .True. - endif - enddo - enddo - - integer :: n_new_det_unique - n_new_det_unique = 0 - print*, 'uniq det' - do i = 1, n_new_det - if(.not.duplicate(i))then - n_new_det_unique += 1 - endif - enddo - print*, n_new_det_unique - N_det += n_new_det_unique - if (psi_det_size < N_det) then - psi_det_size = N_det - TOUCH psi_det_size - endif - do i = 1, n_new_det_unique - do ispin = 1, 2 - do k = 1, N_int - psi_det(k,ispin,N_det_old+i) = new_det(k,ispin,i) - enddo - enddo - psi_coef(N_det_old+i,:) = 0.d0 - enddo - - SOFT_TOUCH N_det psi_det psi_coef - deallocate (new_det,duplicate) + logical :: found_duplicates + if(n_act_orb.gt.1)then + call remove_duplicates_in_psi_det(found_duplicates) + endif end subroutine create_restart_and_1p(i_particle) @@ -136,8 +107,18 @@ subroutine create_restart_and_1p(i_particle) integer :: N_det_old N_det_old = N_det - logical, allocatable :: duplicate(:) - allocate (new_det(N_int,2,n_new_det),duplicate(n_new_det)) + N_det += n_new_det + allocate (new_det(N_int,2,n_new_det)) + if (psi_det_size < N_det) then + psi_det_size = N_det + TOUCH psi_det_size + endif + do i = 1, N_det_old + do k = 1, N_int + psi_det(k,1,i) = old_psi_det(k,1,i) + psi_det(k,2,i) = old_psi_det(k,2,i) + enddo + enddo n_new_det = 0 do j = 1, n_act_orb @@ -152,59 +133,17 @@ subroutine create_restart_and_1p(i_particle) if(i_ok .ne. 1)cycle n_new_det +=1 do k = 1, N_int - new_det(k,1,n_new_det) = key_tmp(k,1) - new_Det(k,2,n_new_det) = key_tmp(k,2) + psi_det(k,1,n_det_old+n_new_det) = key_tmp(k,1) + psi_det(k,2,n_det_old+n_new_det) = key_tmp(k,2) enddo + psi_coef(n_det_old+n_new_det,:) = 0.d0 enddo enddo enddo - integer :: i_test - duplicate = .False. - do i = 1, n_new_det - if(duplicate(i))cycle - call debug_det(new_det(1,1,i),N_int) - do j = i+1, n_new_det - i_test = 0 - call debug_det(new_det(1,1,j),N_int) - do ispin =1 ,2 - do k = 1, N_int - i_test += popcnt(xor(new_det(k,ispin,i),new_det(k,ispin,j))) - enddo - enddo - if(i_test.eq.0)then - duplicate(j) = .True. - endif - enddo - enddo - - integer :: n_new_det_unique - n_new_det_unique = 0 - print*, 'uniq det' - do i = 1, n_new_det - if(.not.duplicate(i))then - n_new_det_unique += 1 - endif - enddo - print*, n_new_det_unique - - N_det += n_new_det_unique - if (psi_det_size < N_det) then - psi_det_size = N_det - TOUCH psi_det_size - endif - do i = 1, n_new_det_unique - do ispin = 1, 2 - do k = 1, N_int - psi_det(k,ispin,N_det_old+i) = new_det(k,ispin,i) - enddo - enddo - psi_coef(N_det_old+i,:) = 0.d0 - enddo - SOFT_TOUCH N_det psi_det psi_coef - deallocate (new_det,duplicate) - + logical :: found_duplicates + call remove_duplicates_in_psi_det(found_duplicates) end subroutine create_restart_1h_1p(i_hole,i_part) diff --git a/plugins/FOBOCI/density.irp.f b/plugins/FOBOCI/density.irp.f deleted file mode 100644 index 4a988134..00000000 --- a/plugins/FOBOCI/density.irp.f +++ /dev/null @@ -1,16 +0,0 @@ -BEGIN_PROVIDER [double precision, mo_general_density_alpha, (mo_tot_num_align,mo_tot_num)] - implicit none - integer :: i,j,k,l - mo_general_density_alpha = one_body_dm_mo_alpha_generators_restart - -END_PROVIDER - - -BEGIN_PROVIDER [double precision, mo_general_density_beta, (mo_tot_num_align,mo_tot_num)] - implicit none - integer :: i,j,k,l - mo_general_density_beta = one_body_dm_mo_beta_generators_restart - -END_PROVIDER - - diff --git a/plugins/FOBOCI/density_matrix.irp.f b/plugins/FOBOCI/density_matrix.irp.f index 14a2fefa..aaf80c4f 100644 --- a/plugins/FOBOCI/density_matrix.irp.f +++ b/plugins/FOBOCI/density_matrix.irp.f @@ -1,12 +1,12 @@ BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha_generators_restart, (mo_tot_num_align,mo_tot_num) ] &BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_generators_restart, (mo_tot_num_align,mo_tot_num) ] -&BEGIN_PROVIDER [ double precision, norm_generators_restart, (N_states)] +&BEGIN_PROVIDER [ double precision, norm_generators_restart] implicit none BEGIN_DOC ! Alpha and beta one-body density matrix for the generators restart END_DOC - integer :: j,k,l,m,istate + integer :: j,k,l,m integer :: occ(N_int*bit_kind_size,2) double precision :: ck, cl, ckl double precision :: phase @@ -14,37 +14,23 @@ integer :: exc(0:2,2,2),n_occ_alpha double precision, allocatable :: tmp_a(:,:), tmp_b(:,:) integer :: degree_respect_to_HF_k - integer :: degree_respect_to_HF_l,index_ref_generators_restart(N_states) - double precision :: inv_coef_ref_generators_restart(N_states) + integer :: degree_respect_to_HF_l,index_ref_generators_restart + double precision :: inv_coef_ref_generators_restart integer :: i - print*, 'providing the one_body_dm_mo_alpha_generators_restart' - do istate = 1, N_states - do i = 1, N_det_generators_restart - ! Find the reference determinant for intermediate normalization - call get_excitation_degree(ref_generators_restart(1,1,istate),psi_det_generators_restart(1,1,i),degree,N_int) - if(degree == 0)then - index_ref_generators_restart(istate) = i - inv_coef_ref_generators_restart(istate) = 1.d0/psi_coef_generators_restart(i,istate) - exit - endif - enddo + do i = 1, N_det_generators_restart + ! Find the reference determinant for intermediate normalization + call get_excitation_degree(ref_generators_restart,psi_det_generators_restart(1,1,i),degree,N_int) + if(degree == 0)then + index_ref_generators_restart = i + inv_coef_ref_generators_restart = 1.d0/psi_coef_generators_restart(i,1) + exit + endif enddo norm_generators_restart = 0.d0 - do istate = 1, N_states - do i = 1, N_det_generators_restart - psi_coef_generators_restart(i,istate) = psi_coef_generators_restart(i,istate) * inv_coef_ref_generators_restart(istate) - norm_generators_restart(istate) += psi_coef_generators_restart(i,istate)**2 - enddo - enddo - double precision :: inv_norm(N_States) - do istate = 1, N_states - inv_norm(istate) = 1.d0/dsqrt(norm_generators_restart(istate)) - enddo - do istate = 1, N_states - do i = 1, N_det_generators_restart - psi_coef_generators_restart(i,istate) = psi_coef_generators_restart(i,istate) * inv_norm(istate) - enddo + do i = 1, N_det_generators_restart + psi_coef_generators_restart(i,1) = psi_coef_generators_restart(i,1) * inv_coef_ref_generators_restart + norm_generators_restart += psi_coef_generators_restart(i,1)**2 enddo diff --git a/plugins/FOBOCI/dress_simple.irp.f b/plugins/FOBOCI/dress_simple.irp.f index c74d08e7..dd1ed221 100644 --- a/plugins/FOBOCI/dress_simple.irp.f +++ b/plugins/FOBOCI/dress_simple.irp.f @@ -107,6 +107,7 @@ subroutine is_a_good_candidate(threshold,is_ok,e_pt2,verbose,exit_loop,is_ok_per !enddo !soft_touch psi_selectors psi_selectors_coef !if(do_it_perturbative)then + print*, 'is_ok_perturbative',is_ok_perturbative if(is_ok.or.is_ok_perturbative)then N_det = N_det_generators do m = 1, N_states @@ -116,6 +117,7 @@ subroutine is_a_good_candidate(threshold,is_ok,e_pt2,verbose,exit_loop,is_ok_per psi_det(l,2,k) = psi_det_generators_input(l,2,k) enddo psi_coef(k,m) = psi_coef_diagonalized_tmp(k,m) + print*, 'psi_coef(k,m)',psi_coef(k,m) enddo enddo soft_touch psi_det psi_coef N_det @@ -148,7 +150,7 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener double precision, intent(inout) :: dressed_H_matrix(Ndet_generators, Ndet_generators) - integer :: i,j,degree,index_ref_generators_restart(N_states),i_count,k,i_det_no_ref + integer :: i,j,degree,index_ref_generators_restart,i_count,k,i_det_no_ref double precision :: eigvalues(Ndet_generators), eigvectors(Ndet_generators,Ndet_generators),hij double precision :: psi_coef_ref(Ndet_generators,N_states),diag_h_mat_average,diag_h_mat_no_ref_average logical :: is_a_ref_det(Ndet_generators) @@ -166,17 +168,11 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener enddo - integer :: istate - do istate = 1, N_states - do i = 1, Ndet_generators - call get_excitation_degree(ref_generators_restart(1,1,istate),psi_det_generators_input(1,1,i),degree,N_int) - if(degree == 0)then - index_ref_generators_restart(istate) = i - exit - endif - enddo - enddo do i = 1, Ndet_generators + call get_excitation_degree(ref_generators_restart,psi_det_generators_input(1,1,i),degree,N_int) + if(degree == 0)then + index_ref_generators_restart = i + endif do j = 1, Ndet_generators call i_h_j(psi_det_generators_input(1,1,j),psi_det_generators_input(1,1,i),N_int,hij) ! Fill the zeroth order H matrix dressed_H_matrix(i,j) = hij @@ -189,21 +185,15 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener i_det_no_ref +=1 diag_h_mat_average+=dressed_H_matrix(i,i) enddo - double precision :: average_ref_h_mat - average_ref_h_mat = 0.d0 - do istate = 1, N_states - average_ref_h_mat += dressed_H_matrix(index_ref_generators_restart(istate),index_ref_generators_restart(istate)) - enddo - average_ref_h_mat = 1.d0/dble(N_states) diag_h_mat_average = diag_h_mat_average/dble(i_det_no_ref) print*,'diag_h_mat_average = ',diag_h_mat_average - print*,'ref h_mat average = ',average_ref_h_mat + print*,'ref h_mat = ',dressed_H_matrix(index_ref_generators_restart,index_ref_generators_restart) integer :: number_of_particles, number_of_holes ! Filter the the MLCT that are higher than 27.2 eV in energy with respect to the reference determinant do i = 1, Ndet_generators if(is_a_ref_det(i))cycle if(number_of_holes(psi_det_generators_input(1,1,i)).eq.0 .and. number_of_particles(psi_det_generators_input(1,1,i)).eq.1)then - if(diag_h_mat_average - average_ref_h_mat .gt.2.d0)then + if(diag_h_mat_average - dressed_H_matrix(index_ref_generators_restart,index_ref_generators_restart) .gt.2.d0)then is_ok = .False. exit_loop = .True. return @@ -212,7 +202,7 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener ! Filter the the LMCT that are higher than 54.4 eV in energy with respect to the reference determinant if(number_of_holes(psi_det_generators_input(1,1,i)).eq.1 .and. number_of_particles(psi_det_generators_input(1,1,i)).eq.0)then - if(diag_h_mat_average - average_ref_h_mat .gt.1.d0)then + if(diag_h_mat_average - dressed_H_matrix(index_ref_generators_restart,index_ref_generators_restart) .gt.2.d0)then is_ok = .False. return endif @@ -220,7 +210,7 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener exit enddo - call lapack_diagd(eigvalues,eigvectors,dressed_H_matrix,Ndet_generators,Ndet_generators) ! Diagonalize the naked matrix + call lapack_diagd(eigvalues,eigvectors,dressed_H_matrix,Ndet_generators,Ndet_generators) ! Diagonalize the Dressed_H_matrix double precision :: s2(N_det_generators),E_ref(N_states) integer :: i_state(N_states) @@ -246,10 +236,15 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener E_ref(i) = eigvalues(i) enddo endif + do i = 1,N_states + print*,'i_state = ',i_state(i) + enddo do k = 1, N_states + print*,'state ',k do i = 1, Ndet_generators - psi_coef_diagonalized_tmp(i,k) = eigvectors(i,i_state(k)) / eigvectors(index_ref_generators_restart(k),i_state(k)) + psi_coef_diagonalized_tmp(i,k) = eigvectors(i,i_state(k)) / eigvectors(index_ref_generators_restart,i_state(k)) psi_coef_ref(i,k) = eigvectors(i,i_state(k)) + print*,'psi_coef_ref(i) = ',psi_coef_ref(i,k) enddo enddo if(verbose)then @@ -262,7 +257,7 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener do k = 1, N_states print*,'state ',k do i = 1, Ndet_generators - print*,'coef, = ',psi_coef_diagonalized_tmp(i,k),dressed_H_matrix(i,i)-dressed_H_matrix(index_ref_generators_restart(k),index_ref_generators_restart(k)),is_a_ref_det(i) + print*,'coef, = ',psi_coef_diagonalized_tmp(i,k),dressed_H_matrix(i,i)-dressed_H_matrix(index_ref_generators_restart,index_ref_generators_restart),is_a_ref_det(i) enddo enddo endif @@ -283,20 +278,18 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener call lapack_diagd(eigvalues,eigvectors,dressed_H_matrix,Ndet_generators,Ndet_generators) ! Diagonalize the Dressed_H_matrix integer :: i_good_state(0:N_states) i_good_state(0) = 0 - do k = 1, N_states -! print*,'state',k - do i = 1, Ndet_generators + do i = 1, Ndet_generators ! State following + do k = 1, N_states accu = 0.d0 do j =1, Ndet_generators + print*,'',eigvectors(j,i) , psi_coef_ref(j,k) accu += eigvectors(j,i) * psi_coef_ref(j,k) enddo -! print*,i,accu - if(dabs(accu).ge.0.60d0)then + print*,'accu = ',accu + if(dabs(accu).ge.0.72d0)then i_good_state(0) +=1 i_good_state(i_good_state(0)) = i - print*, 'state, ovrlap',k,i,accu - exit endif enddo if(i_good_state(0)==N_states)then @@ -311,14 +304,14 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener accu = 0.d0 do k = 1, N_states do i = 1, Ndet_generators - psi_coef_diagonalized_tmp(i,k) = eigvectors(i,i_state(k)) / eigvectors(index_ref_generators_restart(k),i_state(k)) + psi_coef_diagonalized_tmp(i,k) = eigvectors(i,i_state(k)) / eigvectors(index_ref_generators_restart,i_state(k)) enddo enddo if(verbose)then do k = 1, N_states print*,'state ',k do i = 1, Ndet_generators - print*,'coef, = ',psi_coef_diagonalized_tmp(i,k),dressed_H_matrix(i,i)-dressed_H_matrix(index_ref_generators_restart(k),index_ref_generators_restart(k)),is_a_ref_det(i) + print*,'coef, = ',psi_coef_diagonalized_tmp(i,k),dressed_H_matrix(i,i)-dressed_H_matrix(index_ref_generators_restart,index_ref_generators_restart),is_a_ref_det(i) enddo enddo endif @@ -340,7 +333,7 @@ subroutine dress_H_matrix_from_psi_det_input(psi_det_generators_input,Ndet_gener do i = 1, Ndet_generators if(is_a_ref_det(i))cycle do k = 1, N_states -! print*, psi_coef_diagonalized_tmp(i,k),threshold_perturbative + print*, psi_coef_diagonalized_tmp(i,k),threshold_perturbative if(dabs(psi_coef_diagonalized_tmp(i,k)) .gt.threshold_perturbative)then is_ok_perturbative = .False. exit diff --git a/plugins/FOBOCI/fobo_scf.irp.f b/plugins/FOBOCI/fobo_scf.irp.f index 3860493c..8a709154 100644 --- a/plugins/FOBOCI/fobo_scf.irp.f +++ b/plugins/FOBOCI/fobo_scf.irp.f @@ -15,6 +15,8 @@ end subroutine run_prepare implicit none +! no_oa_or_av_opt = .False. +! touch no_oa_or_av_opt call damping_SCF call diag_inactive_virt_and_update_mos end @@ -26,8 +28,7 @@ subroutine routine_fobo_scf print*,'' character*(64) :: label label = "Natural" - do i = 1, 10 - call initialize_mo_coef_begin_iteration + do i = 1, 5 print*,'*******************************************************************************' print*,'*******************************************************************************' print*,'FOBO-SCF Iteration ',i @@ -55,8 +56,6 @@ subroutine routine_fobo_scf call save_osoci_natural_mos call damping_SCF call diag_inactive_virt_and_update_mos - call reorder_active_orb - call save_mos call clear_mo_map call provide_properties enddo diff --git a/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f b/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f index 746704c2..46ca9662 100644 --- a/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f +++ b/plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f @@ -40,13 +40,11 @@ subroutine FOBOCI_lmct_mlct_old_thr(iter) logical :: lmct double precision, allocatable :: psi_singles_coef(:,:) logical :: exit_loop - call update_generators_restart_coef allocate( zero_bitmask(N_int,2) ) do i = 1, n_inact_orb lmct = .True. integer :: i_hole_osoci i_hole_osoci = list_inact(i) -! if(i_hole_osoci.ne.26)cycle print*,'--------------------------' ! First set the current generators to the one of restart call check_symetry(i_hole_osoci,thr,test_sym) @@ -56,6 +54,7 @@ subroutine FOBOCI_lmct_mlct_old_thr(iter) print*,'i_hole_osoci = ',i_hole_osoci call create_restart_and_1h(i_hole_osoci) call set_generators_to_psi_det + print*,'Passed set generators' call set_bitmask_particl_as_input(reunion_of_bitmask) call set_bitmask_hole_as_input(reunion_of_bitmask) double precision :: e_pt2 @@ -83,10 +82,10 @@ subroutine FOBOCI_lmct_mlct_old_thr(iter) call set_bitmask_particl_as_input(reunion_of_bitmask) call set_bitmask_hole_as_input(reunion_of_bitmask) call all_single(e_pt2) -! call make_s2_eigenfunction_first_order -! threshold_davidson = 1.d-6 -! soft_touch threshold_davidson davidson_criterion -! call diagonalize_ci + call make_s2_eigenfunction_first_order + threshold_davidson = 1.d-6 + soft_touch threshold_davidson davidson_criterion + call diagonalize_ci double precision :: hkl call provide_matrix_dressing(dressing_matrix,n_det_generators,psi_det_generators) hkl = dressing_matrix(1,1) @@ -119,7 +118,6 @@ subroutine FOBOCI_lmct_mlct_old_thr(iter) do i = 1, n_virt_orb integer :: i_particl_osoci i_particl_osoci = list_virt(i) -! cycle print*,'--------------------------' ! First set the current generators to the one of restart @@ -154,11 +152,11 @@ subroutine FOBOCI_lmct_mlct_old_thr(iter) enddo enddo call all_single(e_pt2) -! call make_s2_eigenfunction_first_order -! threshold_davidson = 1.d-6 -! soft_touch threshold_davidson davidson_criterion -! -! call diagonalize_ci + call make_s2_eigenfunction_first_order + threshold_davidson = 1.d-6 + soft_touch threshold_davidson davidson_criterion + + call diagonalize_ci deallocate(dressing_matrix) else if(exit_loop)then @@ -543,6 +541,7 @@ subroutine FOBOCI_lmct_mlct_old_thr_restart(iter) call print_generators_bitmasks_holes ! Impose that only the active part can be reached call set_bitmask_hole_as_input(unpaired_bitmask) +!!! call all_single_h_core call create_restart_and_1p(i_particl_osoci) !!! ! Update the generators call set_generators_to_psi_det diff --git a/plugins/FOBOCI/generators_restart_save.irp.f b/plugins/FOBOCI/generators_restart_save.irp.f index 6ec528cf..eba9f0ad 100644 --- a/plugins/FOBOCI/generators_restart_save.irp.f +++ b/plugins/FOBOCI/generators_restart_save.irp.f @@ -21,19 +21,23 @@ END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators_restart, (N_int,2,N_det_generators_restart) ] -&BEGIN_PROVIDER [ integer(bit_kind), ref_generators_restart, (N_int,2,N_states) ] +&BEGIN_PROVIDER [ integer(bit_kind), ref_generators_restart, (N_int,2) ] &BEGIN_PROVIDER [ double precision, psi_coef_generators_restart, (N_det_generators_restart,N_states) ] implicit none BEGIN_DOC ! read wf ! END_DOC - integer :: i, k,j + integer :: i, k integer, save :: ifirst = 0 double precision, allocatable :: psi_coef_read(:,:) print*, ' Providing psi_det_generators_restart' if(ifirst == 0)then call read_dets(psi_det_generators_restart,N_int,N_det_generators_restart) + do k = 1, N_int + ref_generators_restart(k,1) = psi_det_generators_restart(k,1,1) + ref_generators_restart(k,2) = psi_det_generators_restart(k,2,1) + enddo allocate (psi_coef_read(N_det_generators_restart,N_states)) call ezfio_get_determinants_psi_coef(psi_coef_read) do k = 1, N_states @@ -41,18 +45,6 @@ END_PROVIDER psi_coef_generators_restart(i,k) = psi_coef_read(i,k) enddo enddo - do k = 1, N_states - do i = 1, N_det_generators_restart - if(dabs(psi_coef_generators_restart(i,k)).gt.0.5d0)then - do j = 1, N_int - ref_generators_restart(j,1,k) = psi_det_generators_restart(j,1,i) - ref_generators_restart(j,2,k) = psi_det_generators_restart(j,2,i) - enddo - exit - endif - enddo - call debug_det(ref_generators_restart(1,1,k),N_int) - enddo ifirst = 1 deallocate(psi_coef_read) else @@ -82,18 +74,3 @@ END_PROVIDER &BEGIN_PROVIDER [ double precision, psi_coef_generators, (10000,N_states) ] END_PROVIDER - -subroutine update_generators_restart_coef - implicit none - call set_generators_to_generators_restart - call set_psi_det_to_generators - call diagonalize_CI - integer :: i,j,k,l - do i = 1, N_det_generators_restart - do j = 1, N_states - psi_coef_generators_restart(i,j) = psi_coef(i,j) - enddo - enddo - soft_touch psi_coef_generators_restart - provide one_body_dm_mo_alpha_generators_restart -end diff --git a/plugins/FOBOCI/routines_foboci.irp.f b/plugins/FOBOCI/routines_foboci.irp.f index db683c96..7d194a54 100644 --- a/plugins/FOBOCI/routines_foboci.irp.f +++ b/plugins/FOBOCI/routines_foboci.irp.f @@ -2,7 +2,7 @@ subroutine set_intermediate_normalization_lmct_old(norm,i_hole) implicit none integer, intent(in) :: i_hole double precision, intent(out) :: norm(N_states) - integer :: i,j,degree,index_ref_generators_restart(N_states),k + integer :: i,j,degree,index_ref_generators_restart,k integer:: number_of_holes,n_h, number_of_particles,n_p integer, allocatable :: index_one_hole(:),index_one_hole_one_p(:),index_two_hole_one_p(:),index_two_hole(:) integer, allocatable :: index_one_p(:) @@ -13,8 +13,6 @@ subroutine set_intermediate_normalization_lmct_old(norm,i_hole) integer :: n_good_hole logical,allocatable :: is_a_ref_det(:) allocate(index_one_hole(n_det),index_one_hole_one_p(n_det),index_two_hole_one_p(N_det),index_two_hole(N_det),index_one_p(N_det),is_a_ref_det(N_det)) - double precision, allocatable :: local_norm(:) - allocate(local_norm(N_states)) n_one_hole = 0 n_one_hole_one_p = 0 @@ -24,18 +22,17 @@ subroutine set_intermediate_normalization_lmct_old(norm,i_hole) n_good_hole = 0 ! Find the one holes and one hole one particle is_a_ref_det = .False. - integer :: istate - do istate = 1, N_States - do i = 1, N_det - ! Find the reference determinant for intermediate normalization - call get_excitation_degree(ref_generators_restart(1,1,istate),psi_det(1,1,i),degree,N_int) - if(degree == 0)then - index_ref_generators_restart(istate) = i - inv_coef_ref_generators_restart(istate) = 1.d0/psi_coef(i,istate) - endif - enddo - enddo do i = 1, N_det + ! Find the reference determinant for intermediate normalization + call get_excitation_degree(ref_generators_restart,psi_det(1,1,i),degree,N_int) + if(degree == 0)then + index_ref_generators_restart = i + do k = 1, N_states + inv_coef_ref_generators_restart(k) = 1.d0/psi_coef(i,k) + enddo +! cycle + endif + ! Find all the determinants present in the reference wave function do j = 1, N_det_generators_restart call get_excitation_degree(psi_det(1,1,i),psi_det_generators_restart(1,1,j),degree,N_int) @@ -62,48 +59,40 @@ subroutine set_intermediate_normalization_lmct_old(norm,i_hole) enddo endif enddo - - +!do k = 1, N_det +! call debug_det(psi_det(1,1,k),N_int) +! print*,'k,coef = ',k,psi_coef(k,1)/psi_coef(index_ref_generators_restart,1) +!enddo print*,'' print*,'n_good_hole = ',n_good_hole do k = 1,N_states print*,'state ',k do i = 1, n_good_hole - print*,'psi_coef(index_good_hole) = ',psi_coef(index_good_hole(i),k)/psi_coef(index_ref_generators_restart(k),k) + print*,'psi_coef(index_good_hole) = ',psi_coef(index_good_hole(i),k)/psi_coef(index_ref_generators_restart,k) enddo print*,'' enddo + norm = 0.d0 - ! Set the wave function to the intermediate normalization + ! Set the wave function to the intermediate normalization do k = 1, N_states do i = 1, N_det psi_coef(i,k) = psi_coef(i,k) * inv_coef_ref_generators_restart(k) enddo enddo - - - norm = 0.d0 do k = 1,N_states print*,'state ',k do i = 1, N_det +!! print*,'psi_coef(i_ref) = ',psi_coef(i,1) if (is_a_ref_det(i))then print*,'i,psi_coef_ref = ',psi_coef(i,k) + cycle endif norm(k) += psi_coef(i,k) * psi_coef(i,k) enddo print*,'norm = ',norm(k) enddo - do k =1, N_states - local_norm(k) = 1.d0 / dsqrt(norm(k)) - enddo - do k = 1,N_states - do i = 1, N_det - psi_coef(i,k) = psi_coef(i,k) * local_norm(k) - enddo - enddo - deallocate(index_one_hole,index_one_hole_one_p,index_two_hole_one_p,index_two_hole,index_one_p,is_a_ref_det) - deallocate(local_norm) soft_touch psi_coef end @@ -112,7 +101,7 @@ subroutine set_intermediate_normalization_mlct_old(norm,i_particl) implicit none integer, intent(in) :: i_particl double precision, intent(out) :: norm(N_states) - integer :: i,j,degree,index_ref_generators_restart(N_states),k + integer :: i,j,degree,index_ref_generators_restart,k integer:: number_of_holes,n_h, number_of_particles,n_p integer, allocatable :: index_one_hole(:),index_one_hole_one_p(:),index_two_hole_one_p(:),index_two_hole(:) integer, allocatable :: index_one_p(:),index_one_hole_two_p(:) @@ -128,8 +117,6 @@ subroutine set_intermediate_normalization_mlct_old(norm,i_particl) integer :: i_count allocate(index_one_hole(n_det),index_one_hole_one_p(n_det),index_two_hole_one_p(N_det),index_two_hole(N_det),index_one_p(N_det),is_a_ref_det(N_det)) allocate(index_one_hole_two_p(n_det)) - double precision, allocatable :: local_norm(:) - allocate(local_norm(N_states)) n_one_hole = 0 n_one_hole_one_p = 0 @@ -141,18 +128,16 @@ subroutine set_intermediate_normalization_mlct_old(norm,i_particl) ! Find the one holes and one hole one particle i_count = 0 is_a_ref_det = .False. - integer :: istate - do istate = 1, N_states - do i = 1, N_det - call get_excitation_degree(ref_generators_restart(1,1,istate),psi_det(1,1,i),degree,N_int) - if(degree == 0)then - index_ref_generators_restart(istate) = i - inv_coef_ref_generators_restart(istate) = 1.d0/psi_coef(i,istate) - endif - enddo - enddo - do i = 1, N_det + call get_excitation_degree(ref_generators_restart,psi_det(1,1,i),degree,N_int) + if(degree == 0)then + index_ref_generators_restart = i + do k = 1, N_states + inv_coef_ref_generators_restart(k) = 1.d0/psi_coef(i,k) + enddo +! cycle + endif + ! Find all the determinants present in the reference wave function do j = 1, N_det_generators_restart call get_excitation_degree(psi_det(1,1,i),psi_det_generators_restart(1,1,j),degree,N_int) @@ -188,7 +173,7 @@ subroutine set_intermediate_normalization_mlct_old(norm,i_particl) do k = 1, N_states print*,'state ',k do i = 1, n_good_particl - print*,'psi_coef(index_good_particl,1) = ',psi_coef(index_good_particl(i),k)/psi_coef(index_ref_generators_restart(k),k) + print*,'psi_coef(index_good_particl,1) = ',psi_coef(index_good_particl(i),k)/psi_coef(index_ref_generators_restart,k) enddo print*,'' enddo @@ -200,29 +185,20 @@ subroutine set_intermediate_normalization_mlct_old(norm,i_particl) psi_coef(i,k) = psi_coef(i,k) * inv_coef_ref_generators_restart(k) enddo enddo - - norm = 0.d0 - do k = 1,N_states + do k = 1, N_states print*,'state ',k do i = 1, N_det +!! print*,'i = ',i, psi_coef(i,1) if (is_a_ref_det(i))then print*,'i,psi_coef_ref = ',psi_coef(i,k) + cycle endif norm(k) += psi_coef(i,k) * psi_coef(i,k) enddo - print*,'norm = ',norm(k) - enddo - do k =1, N_states - local_norm(k) = 1.d0 / dsqrt(norm(k)) - enddo - do k = 1,N_states - do i = 1, N_det - psi_coef(i,k) = psi_coef(i,k) * local_norm(k) - enddo + print*,'norm = ',norm enddo soft_touch psi_coef deallocate(index_one_hole,index_one_hole_one_p,index_two_hole_one_p,index_two_hole,index_one_p,is_a_ref_det) - deallocate(local_norm) end @@ -234,60 +210,12 @@ subroutine update_density_matrix_osoci END_DOC integer :: i,j integer :: iorb,jorb - ! active <--> inactive block do i = 1, mo_tot_num do j = 1, mo_tot_num - one_body_dm_mo_alpha_osoci(i,j) += one_body_dm_mo_alpha_average(i,j) - one_body_dm_mo_alpha_generators_restart(i,j) - one_body_dm_mo_beta_osoci(i,j) += one_body_dm_mo_beta_average(i,j) - one_body_dm_mo_beta_generators_restart(i,j) + one_body_dm_mo_alpha_osoci(i,j) = one_body_dm_mo_alpha_osoci(i,j) + (one_body_dm_mo_alpha_average(i,j) - one_body_dm_mo_alpha_generators_restart(i,j)) + one_body_dm_mo_beta_osoci(i,j) = one_body_dm_mo_beta_osoci(i,j) + (one_body_dm_mo_beta_average(i,j) - one_body_dm_mo_beta_generators_restart(i,j)) enddo enddo -!do i = 1, n_act_orb -! iorb = list_act(i) -! do j = 1, n_inact_orb -! jorb = list_inact(j) -! one_body_dm_mo_alpha_osoci(iorb,jorb)+= one_body_dm_mo_alpha_average(iorb,jorb) -! one_body_dm_mo_alpha_osoci(jorb,iorb)+= one_body_dm_mo_alpha_average(jorb,iorb) -! one_body_dm_mo_beta_osoci(iorb,jorb) += one_body_dm_mo_beta_average(iorb,jorb) -! one_body_dm_mo_beta_osoci(jorb,iorb) += one_body_dm_mo_beta_average(jorb,iorb) -! enddo -!enddo - -!! active <--> virt block -!do i = 1, n_act_orb -! iorb = list_act(i) -! do j = 1, n_virt_orb -! jorb = list_virt(j) -! one_body_dm_mo_alpha_osoci(iorb,jorb)+= one_body_dm_mo_alpha_average(iorb,jorb) -! one_body_dm_mo_alpha_osoci(jorb,iorb)+= one_body_dm_mo_alpha_average(jorb,iorb) -! one_body_dm_mo_beta_osoci(iorb,jorb) += one_body_dm_mo_beta_average(iorb,jorb) -! one_body_dm_mo_beta_osoci(jorb,iorb) += one_body_dm_mo_beta_average(jorb,iorb) -! enddo -!enddo - -!! virt <--> virt block -!do j = 1, n_virt_orb -! jorb = list_virt(j) -! one_body_dm_mo_alpha_osoci(jorb,jorb)+= one_body_dm_mo_alpha_average(jorb,jorb) -! one_body_dm_mo_beta_osoci(jorb,jorb) += one_body_dm_mo_beta_average(jorb,jorb) -!enddo - -!! inact <--> inact block -!do j = 1, n_inact_orb -! jorb = list_inact(j) -! one_body_dm_mo_alpha_osoci(jorb,jorb) -= one_body_dm_mo_alpha_average(jorb,jorb) -! one_body_dm_mo_beta_osoci(jorb,jorb) -= one_body_dm_mo_beta_average(jorb,jorb) -!enddo - double precision :: accu_alpha, accu_beta - accu_alpha = 0.d0 - accu_beta = 0.d0 - do i = 1, mo_tot_num - accu_alpha += one_body_dm_mo_alpha_osoci(i,i) - accu_beta += one_body_dm_mo_beta_osoci(i,i) -! write(*,'(I3,X,100(F16.10,X))') i,one_body_dm_mo_alpha_osoci(i,i),one_body_dm_mo_beta_osoci(i,i),one_body_dm_mo_alpha_osoci(i,i)+one_body_dm_mo_beta_osoci(i,i) - enddo - print*, 'accu_alpha/beta',accu_alpha,accu_beta - - end @@ -333,18 +261,8 @@ end subroutine initialize_density_matrix_osoci implicit none - call set_generators_to_generators_restart - call set_psi_det_to_generators - call diagonalize_CI - one_body_dm_mo_alpha_osoci = one_body_dm_mo_alpha_generators_restart one_body_dm_mo_beta_osoci = one_body_dm_mo_beta_generators_restart - integer :: i - print*, '8*********************' - print*, 'initialize_density_matrix_osoci' - do i = 1, mo_tot_num - print*,one_body_dm_mo_alpha_osoci(i,i),one_body_dm_mo_alpha_generators_restart(i,i) - enddo end subroutine rescale_density_matrix_osoci(norm) @@ -520,10 +438,6 @@ subroutine save_osoci_natural_mos endif enddo enddo - print*, 'test' - print*, 'test' - print*, 'test' - print*, 'test' do i = 1, mo_tot_num do j = i+1, mo_tot_num if(dabs(tmp(i,j)).le.threshold_fobo_dm)then @@ -531,9 +445,7 @@ subroutine save_osoci_natural_mos tmp(j,i) = 0.d0 endif enddo - print*, tmp(i,i) enddo - label = "Natural" diff --git a/plugins/FOBOCI/track_orb.irp.f b/plugins/FOBOCI/track_orb.irp.f deleted file mode 100644 index 7f01fe6a..00000000 --- a/plugins/FOBOCI/track_orb.irp.f +++ /dev/null @@ -1,57 +0,0 @@ - BEGIN_PROVIDER [ double precision, mo_coef_begin_iteration, (ao_num_align,mo_tot_num) ] - implicit none - BEGIN_DOC - ! Alpha and beta one-body density matrix that will be used for the 1h1p approach - END_DOC -END_PROVIDER - -subroutine initialize_mo_coef_begin_iteration - implicit none - mo_coef_begin_iteration = mo_coef - -end - -subroutine reorder_active_orb - implicit none - integer :: i,j,iorb - integer :: k,l - double precision, allocatable :: accu(:) - integer, allocatable :: index_active_orb(:),iorder(:) - double precision, allocatable :: mo_coef_tmp(:,:) - allocate(accu(mo_tot_num),index_active_orb(n_act_orb),iorder(mo_tot_num)) - allocate(mo_coef_tmp(ao_num_align,mo_Tot_num)) - - - do i = 1, n_act_orb - iorb = list_act(i) - do j = 1, mo_tot_num - accu(j) = 0.d0 - iorder(j) = j - do k = 1, ao_num - do l = 1, ao_num - accu(j) += mo_coef_begin_iteration(k,iorb) * mo_coef(l,j) * ao_overlap(k,l) - enddo - enddo - accu(j) = -dabs(accu(j)) - enddo - call dsort(accu,iorder,mo_tot_num) - index_active_orb(i) = iorder(1) - enddo - - double precision :: x - integer :: i1,i2 - print*, 'swapping the active MOs' - do j = 1, n_act_orb - i1 = list_act(j) - i2 = index_active_orb(j) - print*, i1,i2 - do i=1,ao_num_align - x = mo_coef(i,i1) - mo_coef(i,i1) = mo_coef(i,i2) - mo_coef(i,i2) = x - enddo - enddo - - deallocate(accu,index_active_orb, iorder) -end - diff --git a/plugins/Full_CI/H_apply.irp.f b/plugins/Full_CI/H_apply.irp.f index 8977b7fd..79599065 100644 --- a/plugins/Full_CI/H_apply.irp.f +++ b/plugins/Full_CI/H_apply.irp.f @@ -12,6 +12,11 @@ s.set_perturbation("epstein_nesbet_2x2") s.unset_openmp() print s +s = H_apply("FCI_PT2_new") +s.set_perturbation("decontracted") +s.unset_openmp() +print s + s = H_apply("FCI_no_skip") s.set_selection_pt2("epstein_nesbet_2x2") diff --git a/plugins/Full_CI/NEEDED_CHILDREN_MODULES b/plugins/Full_CI/NEEDED_CHILDREN_MODULES index 2f1e40a1..ad5f053f 100644 --- a/plugins/Full_CI/NEEDED_CHILDREN_MODULES +++ b/plugins/Full_CI/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Perturbation Selectors_full Generators_full Davidson +Perturbation Selectors_full Generators_full Davidson diff --git a/plugins/Full_CI_ZMQ/energy.irp.f b/plugins/Full_CI_ZMQ/energy.irp.f index 5f9baf46..db1e7d1a 100644 --- a/plugins/Full_CI_ZMQ/energy.irp.f +++ b/plugins/Full_CI_ZMQ/energy.irp.f @@ -1,23 +1,11 @@ -BEGIN_PROVIDER [ logical, initialize_pt2_E0_denominator ] - implicit none - BEGIN_DOC - ! If true, initialize pt2_E0_denominator - END_DOC - initialize_pt2_E0_denominator = .True. -END_PROVIDER - BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ] implicit none BEGIN_DOC ! E0 in the denominator of the PT2 END_DOC - if (initialize_pt2_E0_denominator) then - pt2_E0_denominator(1:N_states) = psi_energy(1:N_states) + pt2_E0_denominator(1:N_states) = CI_electronic_energy(1:N_states) ! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion ! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states) - call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator') - else - pt2_E0_denominator = -huge(1.d0) - endif + call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator') END_PROVIDER diff --git a/plugins/Full_CI_ZMQ/fci_zmq.irp.f b/plugins/Full_CI_ZMQ/fci_zmq.irp.f index fcc38954..ae0d7989 100644 --- a/plugins/Full_CI_ZMQ/fci_zmq.irp.f +++ b/plugins/Full_CI_ZMQ/fci_zmq.irp.f @@ -68,8 +68,8 @@ program fci_zmq call ezfio_set_full_ci_zmq_energy(CI_energy(1)) n_det_before = N_det - to_select = N_det - to_select = max(N_det, to_select) + to_select = 2*N_det + to_select = max(64-to_select, to_select) to_select = min(to_select, N_det_max-n_det_before) call ZMQ_selection(to_select, pt2) @@ -96,17 +96,11 @@ program fci_zmq if(do_pt2_end)then print*,'Last iteration only to compute the PT2' - !threshold_selectors = max(threshold_selectors,threshold_selectors_pt2) - !threshold_generators = max(threshold_generators,threshold_generators_pt2) - !TOUCH threshold_selectors threshold_generators - threshold_selectors = 1.d0 - threshold_generators = 1d0 + threshold_selectors = max(threshold_selectors,threshold_selectors_pt2) + threshold_generators = max(threshold_generators,threshold_generators_pt2) + TOUCH threshold_selectors threshold_generators E_CI_before(1:N_states) = CI_energy(1:N_states) - double precision :: relative_error - relative_error=1.d-3 - pt2 = 0.d0 - call ZMQ_pt2(pt2,relative_error) - !call ZMQ_selection(0, pt2)! pour non-stochastic + call ZMQ_selection(0, pt2) print *, 'Final step' print *, 'N_det = ', N_det print *, 'N_states = ', N_states @@ -125,3 +119,122 @@ program fci_zmq end + + +subroutine ZMQ_selection(N_in, pt2) + use f77_zmq + use selection_types + + implicit none + + character*(512) :: task + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + integer, intent(in) :: N_in + type(selection_buffer) :: b + integer :: i, N + integer, external :: omp_get_thread_num + double precision, intent(out) :: pt2(N_states) + + + if (.True.) then + PROVIDE pt2_e0_denominator + N = max(N_in,1) + provide nproc + call new_parallel_job(zmq_to_qp_run_socket,"selection") + call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator)) + call zmq_set_running(zmq_to_qp_run_socket) + call create_selection_buffer(N, N*2, b) + endif + + integer :: i_generator, i_generator_start, i_generator_max, step +! step = int(max(1.,10*elec_num/mo_tot_num) + + step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num )) + step = max(1,step) + do i= 1, N_det_generators,step + i_generator_start = i + i_generator_max = min(i+step-1,N_det_generators) + write(task,*) i_generator_start, i_generator_max, 1, N + call add_task_to_taskserver(zmq_to_qp_run_socket,task) + end do + + !$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1) + i = omp_get_thread_num() + if (i==0) then + call selection_collector(b, pt2) + else + call selection_slave_inproc(i) + endif + !$OMP END PARALLEL + call end_parallel_job(zmq_to_qp_run_socket, 'selection') + if (N_in > 0) then + call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN + call copy_H_apply_buffer_to_wf() + if (s2_eig) then + call make_s2_eigenfunction + endif + endif +end subroutine + + +subroutine selection_slave_inproc(i) + implicit none + integer, intent(in) :: i + + call run_selection_slave(1,i,pt2_e0_denominator) +end + +subroutine selection_collector(b, pt2) + use f77_zmq + use selection_types + use bitmasks + implicit none + + + type(selection_buffer), intent(inout) :: b + double precision, intent(out) :: pt2(N_states) + double precision :: pt2_mwen(N_states) + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + integer(ZMQ_PTR), external :: new_zmq_pull_socket + integer(ZMQ_PTR) :: zmq_socket_pull + + integer :: msg_size, rc, more + integer :: acc, i, j, robin, N, ntask + double precision, allocatable :: val(:) + integer(bit_kind), allocatable :: det(:,:,:) + integer, allocatable :: task_id(:) + integer :: done + real :: time, time0 + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + zmq_socket_pull = new_zmq_pull_socket() + allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det)) + done = 0 + more = 1 + pt2(:) = 0d0 + call CPU_TIME(time0) + do while (more == 1) + call pull_selection_results(zmq_socket_pull, pt2_mwen, val(1), det(1,1,1), N, task_id, ntask) + pt2 += pt2_mwen + do i=1, N + call add_to_selection_buffer(b, det(1,1,i), val(i)) + end do + + do i=1, ntask + if(task_id(i) == 0) then + print *, "Error in collector" + endif + call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more) + end do + done += ntask + call CPU_TIME(time) +! print *, "DONE" , done, time - time0 + end do + + + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + call end_zmq_pull_socket(zmq_socket_pull) + call sort_selection_buffer(b) +end subroutine + diff --git a/plugins/Full_CI_ZMQ/pt2_slave.irp.f b/plugins/Full_CI_ZMQ/pt2_slave.irp.f deleted file mode 100644 index c112e040..00000000 --- a/plugins/Full_CI_ZMQ/pt2_slave.irp.f +++ /dev/null @@ -1,70 +0,0 @@ -program pt2_slave - implicit none - BEGIN_DOC -! Helper program to compute the PT2 in distributed mode. - END_DOC - - read_wf = .False. - SOFT_TOUCH read_wf - call provide_everything - call switch_qp_run_to_master - call run_wf -end - -subroutine provide_everything - PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context -end - -subroutine run_wf - use f77_zmq - implicit none - - integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - double precision :: energy(N_states_diag) - character*(64) :: states(1) - integer :: rc, i - - call provide_everything - - zmq_context = f77_zmq_ctx_new () - states(1) = 'pt2' - - zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - - do - - call wait_for_states(states,zmq_state,1) - - if(trim(zmq_state) == 'Stopped') then - - exit - - else if (trim(zmq_state) == 'pt2') then - - ! Selection - ! --------- - - print *, 'PT2' - call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states) - - !$OMP PARALLEL PRIVATE(i) - i = omp_get_thread_num() - call pt2_slave_tcp(i, energy) - !$OMP END PARALLEL - print *, 'PT2 done' - - endif - - end do -end - -subroutine pt2_slave_tcp(i,energy) - implicit none - double precision, intent(in) :: energy(N_states_diag) - integer, intent(in) :: i - logical :: lstop - lstop = .False. - call run_pt2_slave(0,i,energy,lstop) -end - diff --git a/plugins/Full_CI_ZMQ/pt2_stoch.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch.irp.f deleted file mode 100644 index 914e7138..00000000 --- a/plugins/Full_CI_ZMQ/pt2_stoch.irp.f +++ /dev/null @@ -1,38 +0,0 @@ -program pt2_stoch - implicit none - read_wf = .True. - SOFT_TOUCH read_wf - PROVIDE mo_bielec_integrals_in_map - call run -end - -subroutine run - implicit none - integer :: i,j,k - logical, external :: detEq - - double precision, allocatable :: pt2(:) - integer :: degree - integer :: n_det_before, to_select - double precision :: threshold_davidson_in - - double precision :: E_CI_before, relative_error - - allocate (pt2(N_states)) - pt2 = 0.d0 - - E_CI_before = pt2_E0_denominator(1) + nuclear_repulsion - threshold_selectors = 1.d0 - threshold_generators = 1d0 - relative_error = 1.d-3 - call ZMQ_pt2(pt2, relative_error) - print *, 'Final step' - print *, 'N_det = ', N_det - print *, 'PT2 = ', pt2 - print *, 'E = ', E_CI_before - print *, 'E+PT2 = ', E_CI_before+pt2 - print *, '-----' - call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before+pt2(1)) -end - - diff --git a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f deleted file mode 100644 index afb1a50c..00000000 --- a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f +++ /dev/null @@ -1,579 +0,0 @@ -BEGIN_PROVIDER [ integer, fragment_first ] - implicit none - fragment_first = first_det_of_teeth(1) -END_PROVIDER - -subroutine ZMQ_pt2(pt2,relative_error) - use f77_zmq - use selection_types - - implicit none - - character(len=64000) :: task - integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_to_qp_run_socket2 - type(selection_buffer) :: b - integer, external :: omp_get_thread_num - double precision, intent(in) :: relative_error - double precision, intent(out) :: pt2(N_states) - - - double precision, allocatable :: pt2_detail(:,:), comb(:) - logical, allocatable :: computed(:) - integer, allocatable :: tbc(:) - integer :: i, j, k, Ncomb, generator_per_task, i_generator_end - integer, external :: pt2_find - - double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth) - double precision, external :: omp_get_wtime - double precision :: time0, time - - allocate(pt2_detail(N_states, N_det_generators), comb(N_det_generators/2), computed(N_det_generators), tbc(0:size_tbc)) - sumabove = 0d0 - sum2above = 0d0 - Nabove = 0d0 - - provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral pt2_weight - - !call random_seed() - - computed = .false. - - tbc(0) = first_det_of_comb - 1 - do i=1, tbc(0) - tbc(i) = i - computed(i) = .true. - end do - - pt2_detail = 0d0 - time0 = omp_get_wtime() - print *, "time - avg - err - n_combs" - generator_per_task = 1 - do while(.true.) - - call write_time(6) - call new_parallel_job(zmq_to_qp_run_socket,"pt2") - call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator)) - call create_selection_buffer(1, 1*2, b) - - Ncomb=size(comb) - call get_carlo_workbatch(computed, comb, Ncomb, tbc) - - call write_time(6) - - - integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket - integer :: ipos - logical :: tasks - tasks = .False. - ipos=1 - - do i=1,tbc(0) - if(tbc(i) > fragment_first) then - write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') 0, tbc(i) - ipos += 20 - if (ipos > 63980) then - call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos-20))) - ipos=1 - tasks = .True. - endif - else - do j=1,fragment_count - write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, tbc(i) - ipos += 20 - if (ipos > 63980) then - call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos-20))) - ipos=1 - tasks = .True. - endif - end do - end if - end do - if (ipos > 1) then - call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos-20))) - tasks = .True. - endif - - if (tasks) then - call zmq_set_running(zmq_to_qp_run_socket) - - !$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1) & - !$OMP PRIVATE(i) - i = omp_get_thread_num() - if (i==0) then - call pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, pt2) - else - call pt2_slave_inproc(i) - endif - !$OMP END PARALLEL - call end_parallel_job(zmq_to_qp_run_socket, 'pt2') - - else - pt2 = 0.d0 - do i=1,N_det_generators - do k=1,N_states - pt2(k) = pt2(k) + pt2_detail(k,i) - enddo - enddo - endif - - tbc(0) = 0 - if (pt2(1) /= 0.d0) then - exit - endif - end do - - deallocate(pt2_detail, comb, computed, tbc) - -end subroutine - - -subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above, Nabove) - integer, intent(in) :: tbc(0:size_tbc), Ncomb - logical, intent(in) :: computed(N_det_generators) - double precision, intent(in) :: comb(Ncomb), pt2_detail(N_states, N_det_generators) - double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth) - integer :: i, dets(comb_teeth) - double precision :: myVal, myVal2 - - mainLoop : do i=1,Ncomb - call get_comb(comb(i), dets, comb_teeth) - do j=1,comb_teeth - if(.not.(computed(dets(j)))) then - exit mainLoop - end if - end do - - myVal = 0d0 - myVal2 = 0d0 - do j=comb_teeth,1,-1 - myVal += pt2_detail(1, dets(j)) * pt2_weight_inv(dets(j)) * comb_step - sumabove(j) += myVal - sum2above(j) += myVal*myVal - Nabove(j) += 1 - end do - end do mainLoop -end subroutine - - -subroutine pt2_slave_inproc(i) - implicit none - integer, intent(in) :: i - - call run_pt2_slave(1,i,pt2_e0_denominator) -end - -subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, pt2) - use f77_zmq - use selection_types - use bitmasks - implicit none - - - integer, intent(in) :: Ncomb - double precision, intent(inout) :: pt2_detail(N_states, N_det_generators) - double precision, intent(in) :: comb(Ncomb), relative_error - logical, intent(inout) :: computed(N_det_generators) - integer, intent(in) :: tbc(0:size_tbc) - double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth) - double precision, intent(out) :: pt2(N_states) - - - type(selection_buffer), intent(inout) :: b - double precision, allocatable :: pt2_mwen(:,:) - integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - - integer(ZMQ_PTR), external :: new_zmq_pull_socket - integer(ZMQ_PTR) :: zmq_socket_pull - - integer :: msg_size, rc, more - integer :: acc, i, j, robin, N, ntask - double precision, allocatable :: val(:) - integer(bit_kind), allocatable :: det(:,:,:) - integer, allocatable :: task_id(:) - integer :: done, Nindex - integer, allocatable :: index(:) - double precision, save :: time0 = -1.d0 - double precision :: time, timeLast - double precision, external :: omp_get_wtime - integer :: tooth, firstTBDcomb, orgTBDcomb - integer, allocatable :: parts_to_get(:) - logical, allocatable :: actually_computed(:) - - allocate(actually_computed(N_det_generators), parts_to_get(N_det_generators), & - pt2_mwen(N_states, N_det_generators) ) - do i=1,N_det_generators - actually_computed(i) = computed(i) - enddo - - parts_to_get(:) = 1 - if(fragment_first > 0) then - do i=1,fragment_first - parts_to_get(i) = fragment_count - enddo - endif - - do i=1,tbc(0) - actually_computed(tbc(i)) = .false. - end do - - orgTBDcomb = Nabove(1) - firstTBDcomb = 1 - - zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - zmq_socket_pull = new_zmq_pull_socket() - allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det_generators), index(1)) - more = 1 - if (time0 < 0.d0) then - time0 = omp_get_wtime() - endif - timeLast = time0 - - print *, 'N_deterministic = ', first_det_of_teeth(1)-1 - pullLoop : do while (more == 1) - call pull_pt2_results(zmq_socket_pull, Nindex, index, pt2_mwen, task_id, ntask) - do i=1,Nindex - pt2_detail(1:N_states, index(i)) += pt2_mwen(1:N_states,i) - parts_to_get(index(i)) -= 1 - if(parts_to_get(index(i)) < 0) then - print *, i, index(i), parts_to_get(index(i)), Nindex - print *, "PARTS ??" - print *, parts_to_get - stop "PARTS ??" - end if - if(parts_to_get(index(i)) == 0) actually_computed(index(i)) = .true. - end do - - do i=1, ntask - if(task_id(i) == 0) then - print *, "Error in collector" - endif - call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more) - end do - - time = omp_get_wtime() - - if(time - timeLast > 1d1 .or. more /= 1) then - timeLast = time - do i=1, first_det_of_teeth(1)-1 - if(.not.(actually_computed(i))) then - print *, "PT2 : deterministic part not finished" - cycle pullLoop - end if - end do - - double precision :: E0, avg, eqt, prop - call do_carlo(tbc, Ncomb+1-firstTBDcomb, comb(firstTBDcomb), pt2_detail, actually_computed, sumabove, sum2above, Nabove) - firstTBDcomb = Nabove(1) - orgTBDcomb + 1 - if(Nabove(1) < 2d0) cycle - call get_first_tooth(actually_computed, tooth) - - done = 0 - do i=first_det_of_teeth(tooth), first_det_of_teeth(tooth+1)-1 - if(actually_computed(i)) done = done + 1 - end do - - E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1)) - prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - pt2_cweight(first_det_of_teeth(tooth)-1)) - prop = prop * pt2_weight_inv(first_det_of_teeth(tooth)) - E0 += pt2_detail(1,first_det_of_teeth(tooth)) * prop - avg = E0 + (sumabove(tooth) / Nabove(tooth)) - eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2)) - time = omp_get_wtime() - if (dabs(eqt/avg) < relative_error) then - pt2(1) = avg -! exit pullLoop - else - print "(4(G22.13), 4(I9))", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth) - endif - end if - end do pullLoop - - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - call end_zmq_pull_socket(zmq_socket_pull) - call sort_selection_buffer(b) -end subroutine - -integer function pt2_find(v, w, sze, imin, imax) - implicit none - integer, intent(in) :: sze, imin, imax - double precision, intent(in) :: v, w(sze) - integer :: i,l,h - integer, parameter :: block=64 - - l = imin - h = imax-1 - - do while(h-l >= block) - i = ishft(h+l,-1) - if(w(i+1) > v) then - h = i-1 - else - l = i+1 - end if - end do - !DIR$ LOOP COUNT (64) - do pt2_find=l,h - if(w(pt2_find) >= v) then - exit - end if - end do -end function - - -BEGIN_PROVIDER [ integer, comb_teeth ] - implicit none - comb_teeth = 100 -END_PROVIDER - - - -subroutine get_first_tooth(computed, first_teeth) - implicit none - logical, intent(in) :: computed(N_det_generators) - integer, intent(out) :: first_teeth - integer :: i, first_det - - first_det = 1 - first_teeth = 1 - do i=first_det_of_comb, N_det_generators - if(.not.(computed(i))) then - first_det = i - exit - end if - end do - - do i=comb_teeth, 1, -1 - if(first_det_of_teeth(i) < first_det) then - first_teeth = i - exit - end if - end do - -end subroutine - - -subroutine get_last_full_tooth(computed, last_tooth) - implicit none - logical, intent(in) :: computed(N_det_generators) - integer, intent(out) :: last_tooth - integer :: i, j, missing - - last_tooth = 0 - combLoop : do i=comb_teeth, 1, -1 - missing = 1+ ishft(first_det_of_teeth(i+1)-first_det_of_teeth(i),-12) ! /4096 - do j=first_det_of_teeth(i), first_det_of_teeth(i+1)-1 - if(.not.computed(j)) then - missing -= 1 - if(missing < 0) cycle combLoop - end if - end do - last_tooth = i - exit - end do combLoop -end subroutine - - -BEGIN_PROVIDER [ integer, size_tbc ] - implicit none - BEGIN_DOC -! Size of the tbc array - END_DOC - size_tbc = N_det_generators + fragment_count*fragment_first -END_PROVIDER - -subroutine get_carlo_workbatch(computed, comb, Ncomb, tbc) - implicit none - integer, intent(inout) :: Ncomb - double precision, intent(out) :: comb(Ncomb) - integer, intent(inout) :: tbc(0:size_tbc) - logical, intent(inout) :: computed(N_det_generators) - integer :: i, j, last_full, dets(comb_teeth), tbc_save - integer :: icount, n - n = tbc(0) - icount = 0 - call RANDOM_NUMBER(comb) - do i=1,size(comb) - comb(i) = comb(i) * comb_step - tbc_save = tbc(0) - !DIR$ FORCEINLINE - call add_comb(comb(i), computed, tbc, size_tbc, comb_teeth) - if (tbc(0) < size(tbc)) then - Ncomb = i - else - tbc(0) = tbc_save - return - endif - icount = icount + tbc(0) - tbc_save - if (icount > n) then - call get_filling_teeth(computed, tbc) - icount = 0 - n = ishft(tbc_save,-4) - endif - enddo - -end subroutine - - -subroutine get_filling_teeth(computed, tbc) - implicit none - integer, intent(inout) :: tbc(0:size_tbc) - logical, intent(inout) :: computed(N_det_generators) - integer :: i, j, k, last_full, dets(comb_teeth) - - call get_last_full_tooth(computed, last_full) - if(last_full /= 0) then - if (tbc(0) > size(tbc) - first_det_of_teeth(last_full+1) -2) then - return - endif - k = tbc(0)+1 - do j=1,first_det_of_teeth(last_full+1)-1 - if(.not.(computed(j))) then - tbc(k) = j - k=k+1 - computed(j) = .true. - end if - end do - tbc(0) = k-1 - end if - -end subroutine - - -subroutine reorder_tbc(tbc) - implicit none - integer, intent(inout) :: tbc(0:size_tbc) - logical, allocatable :: ltbc(:) - integer :: i, ci - - allocate(ltbc(size_tbc)) - ltbc(:) = .false. - do i=1,tbc(0) - ltbc(tbc(i)) = .true. - end do - - ci = 0 - do i=1,size_tbc - if(ltbc(i)) then - ci = ci+1 - tbc(ci) = i - end if - end do -end subroutine - - -subroutine get_comb(stato, dets, ct) - implicit none - integer, intent(in) :: ct - double precision, intent(in) :: stato - integer, intent(out) :: dets(ct) - double precision :: curs - integer :: j - integer, external :: pt2_find - - curs = 1d0 - stato - do j = comb_teeth, 1, -1 - !DIR$ FORCEINLINE - dets(j) = pt2_find(curs, pt2_cweight,size(pt2_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1)) - curs -= comb_step - end do -end subroutine - - -subroutine add_comb(comb, computed, tbc, stbc, ct) - implicit none - integer, intent(in) :: stbc, ct - double precision, intent(in) :: comb - logical, intent(inout) :: computed(N_det_generators) - integer, intent(inout) :: tbc(0:stbc) - integer :: i, k, l, dets(ct) - - !DIR$ FORCEINLINE - call get_comb(comb, dets, ct) - - k=tbc(0)+1 - do i = 1, ct - l = dets(i) - if(.not.(computed(l))) then - tbc(k) = l - k = k+1 - computed(l) = .true. - end if - end do - tbc(0) = k-1 -end subroutine - - - - BEGIN_PROVIDER [ double precision, pt2_weight, (N_det_generators) ] -&BEGIN_PROVIDER [ double precision, pt2_cweight, (N_det_generators) ] -&BEGIN_PROVIDER [ double precision, pt2_cweight_cache, (N_det_generators) ] -&BEGIN_PROVIDER [ double precision, comb_step ] -&BEGIN_PROVIDER [ integer, first_det_of_teeth, (comb_teeth+1) ] -&BEGIN_PROVIDER [ integer, first_det_of_comb ] - implicit none - integer :: i - double precision :: norm_left, stato - integer, external :: pt2_find - - pt2_weight(1) = psi_coef_generators(1,1)**2 - pt2_cweight(1) = psi_coef_generators(1,1)**2 - - do i=2,N_det_generators - pt2_weight(i) = psi_coef_generators(i,1)**2 - pt2_cweight(i) = pt2_cweight(i-1) + psi_coef_generators(i,1)**2 - end do - - do i=1,N_det_generators - pt2_weight(i) = pt2_weight(i) / pt2_cweight(N_det_generators) - pt2_cweight(i) = pt2_cweight(i) / pt2_cweight(N_det_generators) - enddo - - norm_left = 1d0 - - comb_step = 1d0/dfloat(comb_teeth) - first_det_of_comb = 1 - do i=1,N_det_generators - if(pt2_weight(i)/norm_left < comb_step*.5d0) then - first_det_of_comb = i - exit - end if - norm_left -= pt2_weight(i) - end do - - comb_step = (1d0 - pt2_cweight(first_det_of_comb-1)) * comb_step - - stato = 1d0 - comb_step - iloc = N_det_generators - do i=comb_teeth, 1, -1 - integer :: iloc - iloc = pt2_find(stato, pt2_cweight, N_det_generators, 1, iloc) - first_det_of_teeth(i) = iloc - stato -= comb_step - end do - first_det_of_teeth(comb_teeth+1) = N_det_generators + 1 - first_det_of_teeth(1) = first_det_of_comb - if(first_det_of_teeth(1) /= first_det_of_comb) then - print *, 'Error in ', irp_here - stop "comb provider" - endif - -END_PROVIDER - -BEGIN_PROVIDER [ double precision, pt2_weight_inv, (N_det_generators) ] - implicit none - BEGIN_DOC -! Inverse of pt2_weight array - END_DOC - integer :: i - do i=1,N_det_generators - pt2_weight_inv(i) = 1.d0/pt2_weight(i) - enddo - -END_PROVIDER - - - - - - diff --git a/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f b/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f deleted file mode 100644 index 5a246319..00000000 --- a/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f +++ /dev/null @@ -1,172 +0,0 @@ - -subroutine run_pt2_slave(thread,iproc,energy) - use f77_zmq - use selection_types - implicit none - - double precision, intent(in) :: energy(N_states_diag) - integer, intent(in) :: thread, iproc - integer :: rc, i - - integer :: worker_id, task_id(1), ctask, ltask - character*(512) :: task - - integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - - integer(ZMQ_PTR), external :: new_zmq_push_socket - integer(ZMQ_PTR) :: zmq_socket_push - - type(selection_buffer) :: buf, buf2 - logical :: done - - double precision :: pt2(N_states) - double precision,allocatable :: pt2_detail(:,:) - integer :: index - integer :: Nindex - - allocate(pt2_detail(N_states, N_det_generators)) - zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - zmq_socket_push = new_zmq_push_socket(thread) - call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) - if(worker_id == -1) then - print *, "WORKER -1" - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - call end_zmq_push_socket(zmq_socket_push,thread) - return - end if - buf%N = 0 - ctask = 1 - Nindex=1 - pt2 = 0d0 - pt2_detail = 0d0 - do - call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task) - - done = task_id(ctask) == 0 - if (done) then - ctask = ctask - 1 - else - integer :: i_generator, i_i_generator, N, subset - read (task,*) subset, index - - !!!!! - N=1 - !!!!! - if(buf%N == 0) then - ! Only first time - call create_selection_buffer(N, N*2, buf) - call create_selection_buffer(N, N*3, buf2) - else - if(N /= buf%N) stop "N changed... wtf man??" - end if - do i_i_generator=1, Nindex - i_generator = index - call select_connected(i_generator,energy,pt2_detail(1, i_i_generator),buf,subset) - pt2(:) += pt2_detail(:, i_generator) - enddo - endif - - if(done .or. ctask == size(task_id)) then - if(buf%N == 0 .and. ctask > 0) stop "uninitialized selection_buffer" - do i=1, ctask - call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) - end do - if(ctask > 0) then - call push_pt2_results(zmq_socket_push, Nindex, index, pt2_detail, task_id(1), ctask) - do i=1,buf%cur - call add_to_selection_buffer(buf2, buf%det(1,1,i), buf%val(i)) - enddo - call sort_selection_buffer(buf2) - buf%mini = buf2%mini - pt2 = 0d0 - pt2_detail(:,:Nindex) = 0d0 - buf%cur = 0 - end if - ctask = 0 - end if - - if(done) exit - ctask = ctask + 1 - end do - call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - call end_zmq_push_socket(zmq_socket_push,thread) -end subroutine - - -subroutine push_pt2_results(zmq_socket_push, N, index, pt2_detail, task_id, ntask) - use f77_zmq - use selection_types - implicit none - - integer(ZMQ_PTR), intent(in) :: zmq_socket_push - double precision, intent(in) :: pt2_detail(N_states, N_det_generators) - integer, intent(in) :: ntask, N, index, task_id(*) - integer :: rc - - - rc = f77_zmq_send( zmq_socket_push, N, 4, ZMQ_SNDMORE) - if(rc /= 4) stop "push" - - rc = f77_zmq_send( zmq_socket_push, index, 4, ZMQ_SNDMORE) - if(rc /= 4*N) stop "push" - - - rc = f77_zmq_send( zmq_socket_push, pt2_detail, 8*N_states*N, ZMQ_SNDMORE) - if(rc /= 8*N_states*N) stop "push" - - rc = f77_zmq_send( zmq_socket_push, ntask, 4, ZMQ_SNDMORE) - if(rc /= 4) stop "push" - - rc = f77_zmq_send( zmq_socket_push, task_id, ntask*4, 0) - if(rc /= 4*ntask) stop "push" - -! Activate is zmq_socket_push is a REQ - character*(2) :: ok - rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0) -end subroutine - - -subroutine pull_pt2_results(zmq_socket_pull, N, index, pt2_detail, task_id, ntask) - use f77_zmq - use selection_types - implicit none - integer(ZMQ_PTR), intent(in) :: zmq_socket_pull - double precision, intent(inout) :: pt2_detail(N_states, N_det_generators) - integer, intent(out) :: index - integer, intent(out) :: N, ntask, task_id(*) - integer :: rc, rn, i - - rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0) - if(rc /= 4) stop "pull" - - rc = f77_zmq_recv( zmq_socket_pull, index, 4, 0) - if(rc /= 4*N) stop "pull" - - rc = f77_zmq_recv( zmq_socket_pull, pt2_detail, N_states*8*N, 0) - if(rc /= 8*N_states*N) stop "pull" - - rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, 0) - if(rc /= 4) stop "pull" - - rc = f77_zmq_recv( zmq_socket_pull, task_id, ntask*4, 0) - if(rc /= 4*ntask) stop "pull" - -! Activate is zmq_socket_pull is a REP - rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0) - - do i=N+1,N_det_generators - pt2_detail(1:N_states,i) = 0.d0 - enddo -end subroutine - - -BEGIN_PROVIDER [ double precision, pt2_workload, (N_det_generators) ] - integer :: i - do i=1,N_det_generators - pt2_workload(i) = dfloat(N_det_generators - i + 1)**2 - end do - pt2_workload = pt2_workload / sum(pt2_workload) -END_PROVIDER - diff --git a/plugins/Full_CI_ZMQ/run_selection_slave.irp.f b/plugins/Full_CI_ZMQ/run_selection_slave.irp.f index 85b52c30..dfaee629 100644 --- a/plugins/Full_CI_ZMQ/run_selection_slave.irp.f +++ b/plugins/Full_CI_ZMQ/run_selection_slave.irp.f @@ -26,6 +26,7 @@ subroutine run_selection_slave(thread,iproc,energy) call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) if(worker_id == -1) then print *, "WORKER -1" + !call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_push_socket(zmq_socket_push,thread) return @@ -40,8 +41,8 @@ subroutine run_selection_slave(thread,iproc,energy) if (done) then ctask = ctask - 1 else - integer :: i_generator, N - read(task,*) i_generator, N + integer :: i_generator, i_generator_start, i_generator_max, step, N + read (task,*) i_generator_start, i_generator_max, step, N if(buf%N == 0) then ! Only first time call create_selection_buffer(N, N*2, buf) @@ -49,7 +50,11 @@ subroutine run_selection_slave(thread,iproc,energy) else if(N /= buf%N) stop "N changed... wtf man??" end if - call select_connected(i_generator,energy,pt2,buf,0) + !print *, "psi_selectors_coef ", psi_selectors_coef(N_det_selectors-5:N_det_selectors, 1) + !call debug_det(psi_selectors(1,1,N_det_selectors), N_int) + do i_generator=i_generator_start,i_generator_max,step + call select_connected(i_generator,energy,pt2,buf) + enddo endif if(done .or. ctask == size(task_id)) then @@ -110,7 +115,7 @@ subroutine push_selection_results(zmq_socket_push, pt2, b, task_id, ntask) if(rc /= 4*ntask) stop "push" ! Activate is zmq_socket_push is a REQ - rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0) +! rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0) end subroutine @@ -144,7 +149,7 @@ subroutine pull_selection_results(zmq_socket_pull, pt2, val, det, N, task_id, nt if(rc /= 4*ntask) stop "pull" ! Activate is zmq_socket_pull is a REP - rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0) +! rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0) end subroutine diff --git a/plugins/Full_CI_ZMQ/selection.irp.f b/plugins/Full_CI_ZMQ/selection.irp.f index 6fd4fd5e..b0078b18 100644 --- a/plugins/Full_CI_ZMQ/selection.irp.f +++ b/plugins/Full_CI_ZMQ/selection.irp.f @@ -1,1126 +1,5 @@ -use bitmasks - -BEGIN_PROVIDER [ integer, fragment_count ] - implicit none - BEGIN_DOC - ! Number of fragments for the deterministic part - END_DOC - fragment_count = (elec_alpha_num-n_core_orb)**2 -END_PROVIDER - - -double precision function integral8(i,j,k,l) - implicit none - - integer, intent(in) :: i,j,k,l - double precision, external :: get_mo_bielec_integral - integer :: ii - ii = l-mo_integrals_cache_min - ii = ior(ii, k-mo_integrals_cache_min) - ii = ior(ii, j-mo_integrals_cache_min) - ii = ior(ii, i-mo_integrals_cache_min) - if (iand(ii, -64) /= 0) then - integral8 = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) - else - ii = l-mo_integrals_cache_min - ii = ior( ishft(ii,6), k-mo_integrals_cache_min) - ii = ior( ishft(ii,6), j-mo_integrals_cache_min) - ii = ior( ishft(ii,6), i-mo_integrals_cache_min) - integral8 = mo_integrals_cache(ii) - endif -end function - - -BEGIN_PROVIDER [ integer(1), psi_phasemask, (N_int*bit_kind_size, 2, N_det)] - use bitmasks - implicit none - - integer :: i - do i=1, N_det - call get_mask_phase(psi_det_sorted(1,1,i), psi_phasemask(1,1,i)) - end do -END_PROVIDER - - -subroutine assert(cond, msg) - character(*), intent(in) :: msg - logical, intent(in) :: cond - - if(.not. cond) then - print *, "assert failed: "//msg - stop - end if -end - - -subroutine get_mask_phase(det, phasemask) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: det(N_int, 2) - integer(1), intent(out) :: phasemask(2,N_int*bit_kind_size) - integer :: s, ni, i - logical :: change - - phasemask = 0_1 - do s=1,2 - change = .false. - do ni=1,N_int - do i=0,bit_kind_size-1 - if(BTEST(det(ni, s), i)) change = .not. change - if(change) phasemask(s, (ni-1)*bit_kind_size + i + 1) = 1_1 - end do - end do - end do -end - - -subroutine select_connected(i_generator,E0,pt2,b,subset) - use bitmasks - use selection_types - implicit none - integer, intent(in) :: i_generator, subset - type(selection_buffer), intent(inout) :: b - double precision, intent(inout) :: pt2(N_states) - integer :: k,l - double precision, intent(in) :: E0(N_states) - - integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2) - double precision :: fock_diag_tmp(2,mo_tot_num+1) - - call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int) - - do l=1,N_generators_bitmask - do k=1,N_int - hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator)) - hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator)) - particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) ) - particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) ) - - enddo - call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b,subset) - enddo -end - - -double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2) - use bitmasks - implicit none - - integer(1), intent(in) :: phasemask(2,*) - integer, intent(in) :: s1, s2, h1, h2, p1, p2 - logical :: change - integer(1) :: np1 - integer :: np - double precision, save :: res(0:1) = (/1d0, -1d0/) - - np1 = phasemask(s1,h1) + phasemask(s1,p1) + phasemask(s2,h2) + phasemask(s2,p2) - np = np1 - if(p1 < h1) np = np + 1 - if(p2 < h2) np = np + 1 - - if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1 - get_phase_bi = res(iand(np,1)) -end - - - -subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size) - logical, intent(in) :: bannedOrb(mo_tot_num) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: vect(N_states, mo_tot_num) - integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) - integer :: i, j, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti - double precision :: hij - double precision, external :: get_phase_bi, integral8 - - integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) - integer, parameter :: turn2(2) = (/2,1/) - - if(h(0,sp) == 2) then - h1 = h(1, sp) - h2 = h(2, sp) - do i=1,3 - puti = p(i, sp) - if(bannedOrb(puti)) cycle - p1 = p(turn3_2(1,i), sp) - p2 = p(turn3_2(2,i), sp) - hij = integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2) - hij *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2) - vect(:, puti) += hij * coefs - end do - else if(h(0,sp) == 1) then - sfix = turn2(sp) - hfix = h(1,sfix) - pfix = p(1,sfix) - hmob = h(1,sp) - do j=1,2 - puti = p(j, sp) - if(bannedOrb(puti)) cycle - pmob = p(turn2(j), sp) - hij = integral8(pfix, pmob, hfix, hmob) - hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix) - vect(:, puti) += hij * coefs - end do - else - puti = p(1,sp) - if(.not. bannedOrb(puti)) then - sfix = turn2(sp) - p1 = p(1,sfix) - p2 = p(2,sfix) - h1 = h(1,sfix) - h2 = h(2,sfix) - hij = (integral8(p1,p2,h1,h2) - integral8(p2,p1,h1,h2)) - hij *= get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2) - vect(:, puti) += hij * coefs - end if - end if -end - - - -subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size) - logical, intent(in) :: bannedOrb(mo_tot_num) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: vect(N_states, mo_tot_num) - integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) - integer :: i, hole, p1, p2, sh - logical :: ok, lbanned(mo_tot_num) - integer(bit_kind) :: det(N_int, 2) - double precision :: hij - double precision, external :: get_phase_bi, integral8 - - lbanned = bannedOrb - sh = 1 - if(h(0,2) == 1) sh = 2 - hole = h(1, sh) - lbanned(p(1,sp)) = .true. - if(p(0,sp) == 2) lbanned(p(2,sp)) = .true. - !print *, "SPm1", sp, sh - - p1 = p(1, sp) - - if(sp == sh) then - p2 = p(2, sp) - lbanned(p2) = .true. - - do i=1,hole-1 - if(lbanned(i)) cycle - hij = (integral8(p1, p2, i, hole) - integral8(p2, p1, i, hole)) - hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2) - vect(:,i) += hij * coefs - end do - do i=hole+1,mo_tot_num - if(lbanned(i)) cycle - hij = (integral8(p1, p2, hole, i) - integral8(p2, p1, hole, i)) - hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2) - vect(:,i) += hij * coefs - end do - - call apply_particle(mask, sp, p2, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - vect(:, p2) += hij * coefs - else - p2 = p(1, sh) - do i=1,mo_tot_num - if(lbanned(i)) cycle - hij = integral8(p1, p2, i, hole) - hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2) - vect(:,i) += hij * coefs - end do - end if - - call apply_particle(mask, sp, p1, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - vect(:, p1) += hij * coefs -end - - -subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size) - logical, intent(in) :: bannedOrb(mo_tot_num) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: vect(N_states, mo_tot_num) - integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) - integer :: i - logical :: ok, lbanned(mo_tot_num) - integer(bit_kind) :: det(N_int, 2) - double precision :: hij - - lbanned = bannedOrb - lbanned(p(1,sp)) = .true. - do i=1,mo_tot_num - if(lbanned(i)) cycle - call apply_particle(mask, sp, i, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - vect(:, i) += hij * coefs - end do -end - -subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf,subset) - use bitmasks - use selection_types - implicit none - - integer, intent(in) :: i_generator, subset - integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) - double precision, intent(in) :: fock_diag_tmp(mo_tot_num) - double precision, intent(in) :: E0(N_states) - double precision, intent(inout) :: pt2(N_states) - type(selection_buffer), intent(inout) :: buf - - double precision :: mat(N_states, mo_tot_num, mo_tot_num) - integer :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii - integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2), pmask(N_int, 2) - logical :: fullMatch, ok - - integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2) - integer,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:) - integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :) - - logical :: monoAdo, monoBdo; - integer :: maskInd - - PROVIDE fragment_count - - monoAdo = .true. - monoBdo = .true. - - allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det)) - allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), interesting(0:N_det_selectors), fullinteresting(0:N_det)) - - do k=1,N_int - hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1)) - hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2)) - particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1)) - particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2)) - enddo - - integer :: N_holes(2), N_particles(2) - integer :: hole_list(N_int*bit_kind_size,2) - integer :: particle_list(N_int*bit_kind_size,2) - - call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) - call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) - -! ! ====== -! ! If the subset doesn't exist, return -! logical :: will_compute -! will_compute = subset == 0 -! -! if (.not.will_compute) then -! maskInd = N_holes(1)*N_holes(2) + N_holes(2)*((N_holes(2)-1)/2) + N_holes(1)*((N_holes(1)-1)/2) -! will_compute = (maskInd >= subset) -! if (.not.will_compute) then -! return -! endif -! endif -! ! ====== - - - integer(bit_kind), allocatable:: preinteresting_det(:,:,:) - allocate (preinteresting_det(N_int,2,N_det)) - - preinteresting(0) = 0 - prefullinteresting(0) = 0 - - do i=1,N_int - negMask(i,1) = not(psi_det_generators(i,1,i_generator)) - negMask(i,2) = not(psi_det_generators(i,2,i_generator)) - end do - - do i=1,N_det - mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i)) - mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i)) - nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) - do j=2,N_int - mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i)) - nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt <= 4) then - if(i <= N_det_selectors) then - preinteresting(0) += 1 - preinteresting(preinteresting(0)) = i - do j=1,N_int - preinteresting_det(j,1,preinteresting(0)) = psi_det_sorted(j,1,i) - preinteresting_det(j,2,preinteresting(0)) = psi_det_sorted(j,2,i) - enddo - else if(nt <= 2) then - prefullinteresting(0) += 1 - prefullinteresting(prefullinteresting(0)) = i - end if - end if - end do - - - maskInd = -1 - integer :: nb_count - do s1=1,2 - do i1=N_holes(s1),1,-1 ! Generate low excitations first - - h1 = hole_list(i1,s1) - call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int) - - negMask = not(pmask) - - interesting(0) = 0 - fullinteresting(0) = 0 - - do ii=1,preinteresting(0) - i = preinteresting(ii) - mobMask(1,1) = iand(negMask(1,1), preinteresting_det(1,1,ii)) - mobMask(1,2) = iand(negMask(1,2), preinteresting_det(1,2,ii)) - nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) - do j=2,N_int - mobMask(j,1) = iand(negMask(j,1), preinteresting_det(j,1,ii)) - mobMask(j,2) = iand(negMask(j,2), preinteresting_det(j,2,ii)) - nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt <= 4) then - interesting(0) += 1 - interesting(interesting(0)) = i - minilist(1,1,interesting(0)) = preinteresting_det(1,1,ii) - minilist(1,2,interesting(0)) = preinteresting_det(1,2,ii) - do j=2,N_int - minilist(j,1,interesting(0)) = preinteresting_det(j,1,ii) - minilist(j,2,interesting(0)) = preinteresting_det(j,2,ii) - enddo - if(nt <= 2) then - fullinteresting(0) += 1 - fullinteresting(fullinteresting(0)) = i - fullminilist(1,1,fullinteresting(0)) = preinteresting_det(1,1,ii) - fullminilist(1,2,fullinteresting(0)) = preinteresting_det(1,2,ii) - do j=2,N_int - fullminilist(j,1,fullinteresting(0)) = preinteresting_det(j,1,ii) - fullminilist(j,2,fullinteresting(0)) = preinteresting_det(j,2,ii) - enddo - end if - end if - end do - - do ii=1,prefullinteresting(0) - i = prefullinteresting(ii) - nt = 0 - mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i)) - mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i)) - nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) - do j=2,N_int - mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i)) - nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt <= 2) then - fullinteresting(0) += 1 - fullinteresting(fullinteresting(0)) = i - fullminilist(1,1,fullinteresting(0)) = psi_det_sorted(1,1,i) - fullminilist(1,2,fullinteresting(0)) = psi_det_sorted(1,2,i) - do j=2,N_int - fullminilist(j,1,fullinteresting(0)) = psi_det_sorted(j,1,i) - fullminilist(j,2,fullinteresting(0)) = psi_det_sorted(j,2,i) - enddo - end if - end do - - - - do s2=s1,2 - sp = s1 - - if(s1 /= s2) sp = 3 - - ib = 1 - if(s1 == s2) ib = i1+1 - monoAdo = .true. - do i2=N_holes(s2),ib,-1 ! Generate low excitations first - logical :: banned(mo_tot_num, mo_tot_num,2) - logical :: bannedOrb(mo_tot_num, 2) - - h2 = hole_list(i2,s2) - call apply_hole(pmask, s2,h2, mask, ok, N_int) - banned = .false. - do j=1,mo_tot_num - bannedOrb(j, 1) = .true. - bannedOrb(j, 2) = .true. - enddo - do s3=1,2 - do i=1,N_particles(s3) - bannedOrb(particle_list(i,s3), s3) = .false. - enddo - enddo - if(s1 /= s2) then - if(monoBdo) then - bannedOrb(h1,s1) = .false. - end if - if(monoAdo) then - bannedOrb(h2,s2) = .false. - monoAdo = .false. - end if - end if - - maskInd += 1 - if(subset == 0 .or. mod(maskInd, fragment_count) == (subset-1)) then - - call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) - if(fullMatch) cycle - - mat = 0d0 - call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting) - - call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) - end if - enddo - if(s1 /= s2) monoBdo = .false. - enddo - enddo - enddo -end - - - -subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) - use bitmasks - use selection_types - implicit none - - integer, intent(in) :: i_generator, sp, h1, h2 - double precision, intent(in) :: mat(N_states, mo_tot_num, mo_tot_num) - logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num) - double precision, intent(in) :: fock_diag_tmp(mo_tot_num) - double precision, intent(in) :: E0(N_states) - double precision, intent(inout) :: pt2(N_states) - type(selection_buffer), intent(inout) :: buf - logical :: ok - integer :: s1, s2, p1, p2, ib, j, istate - integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) - double precision :: e_pert, delta_E, val, Hii, max_e_pert,tmp - double precision, external :: diag_H_mat_elem_fock - - logical, external :: detEq - - - if(sp == 3) then - s1 = 1 - s2 = 2 - else - s1 = sp - s2 = sp - end if - - call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int) - - do p1=1,mo_tot_num - if(bannedOrb(p1, s1)) cycle - ib = 1 - if(sp /= 3) ib = p1+1 - do p2=ib,mo_tot_num - if(bannedOrb(p2, s2)) cycle - if(banned(p1,p2)) cycle - if(mat(1, p1, p2) == 0d0) cycle - call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) - - Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) - max_e_pert = 0d0 - - do istate=1,N_states - delta_E = E0(istate) - Hii - val = mat(istate, p1, p2) + mat(istate, p1, p2) - tmp = dsqrt(delta_E * delta_E + val * val) - if (delta_E < 0.d0) then - tmp = -tmp - endif - e_pert = 0.5d0 * ( tmp - delta_E) - pt2(istate) = pt2(istate) + e_pert - max_e_pert = min(e_pert,max_e_pert) -! ci(istate) = e_pert / mat(istate, p1, p2) - end do - - if(dabs(max_e_pert) > buf%mini) then - call add_to_selection_buffer(buf, det, max_e_pert) - end if - end do - end do -end - - -subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting) - use bitmasks - implicit none - - integer, intent(in) :: interesting(0:N_sel) - - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel) - integer, intent(in) :: sp, i_gen, N_sel - logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2) - double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) - - integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt - integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) -! logical :: bandon -! -! bandon = .false. - PROVIDE psi_phasemask psi_selectors_coef_transp - mat = 0d0 - - do i=1,N_int - negMask(i,1) = not(mask(i,1)) - negMask(i,2) = not(mask(i,2)) - end do - - do i=1, N_sel ! interesting(0) - !i = interesting(ii) - if (interesting(i) < 0) then - stop 'prefetch interesting(i)' - endif - - - mobMask(1,1) = iand(negMask(1,1), det(1,1,i)) - mobMask(1,2) = iand(negMask(1,2), det(1,2,i)) - nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) - - if(nt > 4) cycle - - do j=2,N_int - mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) - nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt > 4) cycle - - if (interesting(i) == i_gen) then - if(sp == 3) then - do j=1,mo_tot_num - do k=1,mo_tot_num - banned(j,k,2) = banned(k,j,1) - enddo - enddo - else - do k=1,mo_tot_num - do l=k+1,mo_tot_num - banned(l,k,1) = banned(k,l,1) - end do - end do - end if - end if - - call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int) - call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int) - - perMask(1,1) = iand(mask(1,1), not(det(1,1,i))) - perMask(1,2) = iand(mask(1,2), not(det(1,2,i))) - do j=2,N_int - perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) - perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) - end do - - call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int) - call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int) - - if (interesting(i) >= i_gen) then - if(nt == 4) then - call get_d2(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) - else if(nt == 3) then - call get_d1(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) - else - call get_d0(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) - end if - else - if(nt == 4) call past_d2(banned, p, sp) - if(nt == 3) call past_d1(bannedOrb, p) - end if - end do -end - - -subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) - integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size) - logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) - integer, intent(in) :: h(0:2,2), p(0:4,2), sp - - double precision, external :: get_phase_bi, integral8 - - integer :: i, j, tip, ma, mi, puti, putj - integer :: h1, h2, p1, p2, i1, i2 - double precision :: hij, phase - - integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/)) - integer, parameter :: turn2(2) = (/2, 1/) - integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) - - integer :: bant - bant = 1 - - tip = p(0,1) * p(0,2) - - ma = sp - if(p(0,1) > p(0,2)) ma = 1 - if(p(0,1) < p(0,2)) ma = 2 - mi = mod(ma, 2) + 1 - - if(sp == 3) then - if(ma == 2) bant = 2 - - if(tip == 3) then - puti = p(1, mi) - do i = 1, 3 - putj = p(i, ma) - if(banned(putj,puti,bant)) cycle - i1 = turn3(1,i) - i2 = turn3(2,i) - p1 = p(i1, ma) - p2 = p(i2, ma) - h1 = h(1, ma) - h2 = h(2, ma) - - hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) - if(ma == 1) then - mat(:, putj, puti) += coefs * hij - else - mat(:, puti, putj) += coefs * hij - end if - end do - else - h1 = h(1,1) - h2 = h(1,2) - do j = 1,2 - putj = p(j, 2) - p2 = p(turn2(j), 2) - do i = 1,2 - puti = p(i, 1) - - if(banned(puti,putj,bant)) cycle - p1 = p(turn2(i), 1) - - hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) - mat(:, puti, putj) += coefs * hij - end do - end do - end if - - else - if(tip == 0) then - h1 = h(1, ma) - h2 = h(2, ma) - do i=1,3 - puti = p(i, ma) - do j=i+1,4 - putj = p(j, ma) - if(banned(puti,putj,1)) cycle - - i1 = turn2d(1, i, j) - i2 = turn2d(2, i, j) - p1 = p(i1, ma) - p2 = p(i2, ma) - hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) - mat(:, puti, putj) += coefs * hij - end do - end do - else if(tip == 3) then - h1 = h(1, mi) - h2 = h(1, ma) - p1 = p(1, mi) - do i=1,3 - puti = p(turn3(1,i), ma) - putj = p(turn3(2,i), ma) - if(banned(puti,putj,1)) cycle - p2 = p(i, ma) - - hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2) - mat(:, min(puti, putj), max(puti, putj)) += coefs * hij - end do - else ! tip == 4 - puti = p(1, sp) - putj = p(2, sp) - if(.not. banned(puti,putj,1)) then - p1 = p(1, mi) - p2 = p(2, mi) - h1 = h(1, mi) - h2 = h(2, mi) - hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2) - mat(:, puti, putj) += coefs * hij - end if - end if - end if -end - - -subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) - integer(1),intent(in) :: phasemask(2,N_int*bit_kind_size) - logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) - integer(bit_kind) :: det(N_int, 2) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) - double precision :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num) - double precision, external :: get_phase_bi, integral8 - - logical :: lbanned(mo_tot_num, 2), ok - integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, hfix, pfix, h1, h2, p1, p2, ib - - integer, intent(in) :: h(0:2,2), p(0:4,2), sp - - integer, parameter :: turn2(2) = (/2,1/) - integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) - - integer :: bant - - - lbanned = bannedOrb - - do i=1, p(0,1) - lbanned(p(i,1), 1) = .true. - end do - do i=1, p(0,2) - lbanned(p(i,2), 2) = .true. - end do - - ma = 1 - if(p(0,2) >= 2) ma = 2 - mi = turn2(ma) - - bant = 1 - - if(sp == 3) then - !move MA - if(ma == 2) bant = 2 - puti = p(1,mi) - hfix = h(1,ma) - p1 = p(1,ma) - p2 = p(2,ma) - if(.not. bannedOrb(puti, mi)) then - tmp_row = 0d0 - do putj=1, hfix-1 - if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle - hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) - tmp_row(1:N_states,putj) += hij * coefs(1:N_states) - end do - do putj=hfix+1, mo_tot_num - if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle - hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) - tmp_row(1:N_states,putj) += hij * coefs(1:N_states) - end do - - if(ma == 1) then - mat(1:N_states,1:mo_tot_num,puti) += tmp_row(1:N_states,1:mo_tot_num) - else - mat(1:N_states,puti,1:mo_tot_num) += tmp_row(1:N_states,1:mo_tot_num) - end if - end if - - !MOVE MI - pfix = p(1,mi) - tmp_row = 0d0 - tmp_row2 = 0d0 - do puti=1,mo_tot_num - if(lbanned(puti,mi)) cycle - !p1 fixed - putj = p1 - if(.not. banned(putj,puti,bant)) then - hij = integral8(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix) - tmp_row(:,puti) += hij * coefs - end if - - putj = p2 - if(.not. banned(putj,puti,bant)) then - hij = integral8(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix) - tmp_row2(:,puti) += hij * coefs - end if - end do - - if(mi == 1) then - mat(:,:,p1) += tmp_row(:,:) - mat(:,:,p2) += tmp_row2(:,:) - else - mat(:,p1,:) += tmp_row(:,:) - mat(:,p2,:) += tmp_row2(:,:) - end if - else - if(p(0,ma) == 3) then - do i=1,3 - hfix = h(1,ma) - puti = p(i, ma) - p1 = p(turn3(1,i), ma) - p2 = p(turn3(2,i), ma) - tmp_row = 0d0 - do putj=1,hfix-1 - if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle - hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) - tmp_row(:,putj) += hij * coefs - end do - do putj=hfix+1,mo_tot_num - if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle - hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) - tmp_row(:,putj) += hij * coefs - end do - - mat(:, :puti-1, puti) += tmp_row(:,:puti-1) - mat(:, puti, puti:) += tmp_row(:,puti:) - end do - else - hfix = h(1,mi) - pfix = p(1,mi) - p1 = p(1,ma) - p2 = p(2,ma) - tmp_row = 0d0 - tmp_row2 = 0d0 - do puti=1,mo_tot_num - if(lbanned(puti,ma)) cycle - putj = p2 - if(.not. banned(puti,putj,1)) then - hij = integral8(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1) - tmp_row(:,puti) += hij * coefs - end if - - putj = p1 - if(.not. banned(puti,putj,1)) then - hij = integral8(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2) - tmp_row2(:,puti) += hij * coefs - end if - end do - mat(:,:p2-1,p2) += tmp_row(:,:p2-1) - mat(:,p2,p2:) += tmp_row(:,p2:) - mat(:,:p1-1,p1) += tmp_row2(:,:p1-1) - mat(:,p1,p1:) += tmp_row2(:,p1:) - end if - end if - - !! MONO - if(sp == 3) then - s1 = 1 - s2 = 2 - else - s1 = sp - s2 = sp - end if - - do i1=1,p(0,s1) - ib = 1 - if(s1 == s2) ib = i1+1 - do i2=ib,p(0,s2) - p1 = p(i1,s1) - p2 = p(i2,s2) - if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle - call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - mat(:, p1, p2) += coefs * hij - end do - end do -end - - - - -subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size) - logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) - integer(bit_kind) :: det(N_int, 2) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) - integer, intent(in) :: h(0:2,2), p(0:4,2), sp - - integer :: i, j, s, h1, h2, p1, p2, puti, putj - double precision :: hij, phase - double precision, external :: get_phase_bi, integral8 - logical :: ok - - integer :: bant - bant = 1 - - - if(sp == 3) then ! AB - h1 = p(1,1) - h2 = p(1,2) - do p1=1, mo_tot_num - if(bannedOrb(p1, 1)) cycle - do p2=1, mo_tot_num - if(bannedOrb(p2,2)) cycle - if(banned(p1, p2, bant)) cycle ! rentable? - if(p1 == h1 .or. p2 == h2) then - call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - else - phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) - hij = integral8(p1, p2, h1, h2) * phase - end if - mat(:, p1, p2) += coefs(:) * hij - end do - end do - else ! AA BB - p1 = p(1,sp) - p2 = p(2,sp) - do puti=1, mo_tot_num - if(bannedOrb(puti, sp)) cycle - do putj=puti+1, mo_tot_num - if(bannedOrb(putj, sp)) cycle - if(banned(puti, putj, bant)) cycle ! rentable? - if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then - call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - else - hij = (integral8(p1, p2, puti, putj) - integral8(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2) - end if - mat(:, puti, putj) += coefs(:) * hij - end do - end do - end if -end - - -subroutine past_d1(bannedOrb, p) - use bitmasks - implicit none - - logical, intent(inout) :: bannedOrb(mo_tot_num, 2) - integer, intent(in) :: p(0:4, 2) - integer :: i,s - - do s = 1, 2 - do i = 1, p(0, s) - bannedOrb(p(i, s), s) = .true. - end do - end do -end - - -subroutine past_d2(banned, p, sp) - use bitmasks - implicit none - - logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) - integer, intent(in) :: p(0:4, 2), sp - integer :: i,j - - if(sp == 3) then - do i=1,p(0,1) - do j=1,p(0,2) - banned(p(i,1), p(j,2)) = .true. - end do - end do - else - do i=1,p(0, sp) - do j=1,i-1 - banned(p(j,sp), p(i,sp)) = .true. - banned(p(i,sp), p(j,sp)) = .true. - end do - end do - end if -end - - - -subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting) - use bitmasks - implicit none - - integer, intent(in) :: interesting(0:N) - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) - integer, intent(in) :: i_gen, N - logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) - logical, intent(out) :: fullMatch - - - integer :: i, j, na, nb, list(3) - integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) - - fullMatch = .false. - - do i=1,N_int - negMask(i,1) = not(mask(i,1)) - negMask(i,2) = not(mask(i,2)) - end do - - genl : do i=1, N - do j=1, N_int - if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl - if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl - end do - - if(interesting(i) < i_gen) then - fullMatch = .true. - return - end if - - do j=1, N_int - myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) - myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) - end do - - call bitstring_to_list_in_selection(myMask(1,1), list(1), na, N_int) - call bitstring_to_list_in_selection(myMask(1,2), list(na+1), nb, N_int) - banned(list(1), list(2)) = .true. - end do genl -end - - -subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint) - use bitmasks - implicit none - BEGIN_DOC - ! Gives the inidices(+1) of the bits set to 1 in the bit string - END_DOC - integer, intent(in) :: Nint - integer(bit_kind), intent(in) :: string(Nint) - integer, intent(out) :: list(Nint*bit_kind_size) - integer, intent(out) :: n_elements - - integer :: i, ishift - integer(bit_kind) :: l - - n_elements = 0 - ishift = 2 - do i=1,Nint - l = string(i) - do while (l /= 0_bit_kind) - n_elements = n_elements+1 - list(n_elements) = ishift+popcnt(l-1_bit_kind) - popcnt(l) - l = iand(l,l-1_bit_kind) - enddo - ishift = ishift + bit_kind_size - enddo - -end -======= use bitmasks -BEGIN_PROVIDER [ integer, fragment_count ] - implicit none - BEGIN_DOC - ! Number of fragments for the deterministic part - END_DOC - fragment_count = (elec_alpha_num-n_core_orb)**2 -END_PROVIDER - double precision function integral8(i,j,k,l) implicit none @@ -1160,10 +39,10 @@ subroutine assert(cond, msg) logical, intent(in) :: cond if(.not. cond) then - print *, "assert failed: "//msg + print *, "assert fail: "//msg stop end if -end +end subroutine subroutine get_mask_phase(det, phasemask) @@ -1171,7 +50,7 @@ subroutine get_mask_phase(det, phasemask) implicit none integer(bit_kind), intent(in) :: det(N_int, 2) - integer(1), intent(out) :: phasemask(2,N_int*bit_kind_size) + integer(1), intent(out) :: phasemask(N_int*bit_kind_size, 2) integer :: s, ni, i logical :: change @@ -1181,18 +60,18 @@ subroutine get_mask_phase(det, phasemask) do ni=1,N_int do i=0,bit_kind_size-1 if(BTEST(det(ni, s), i)) change = .not. change - if(change) phasemask(s, (ni-1)*bit_kind_size + i + 1) = 1_1 + if(change) phasemask((ni-1)*bit_kind_size + i + 1, s) = 1_1 end do end do end do -end +end subroutine -subroutine select_connected(i_generator,E0,pt2,b,subset) +subroutine select_connected(i_generator,E0,pt2,b) use bitmasks use selection_types implicit none - integer, intent(in) :: i_generator, subset + integer, intent(in) :: i_generator type(selection_buffer), intent(inout) :: b double precision, intent(inout) :: pt2(N_states) integer :: k,l @@ -1211,39 +90,196 @@ subroutine select_connected(i_generator,E0,pt2,b,subset) particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) ) enddo - call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b,subset) + call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b) + call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b) enddo -end +end subroutine double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2) use bitmasks implicit none - integer(1), intent(in) :: phasemask(2,*) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) integer, intent(in) :: s1, s2, h1, h2, p1, p2 logical :: change - integer(1) :: np1 - integer :: np - double precision, save :: res(0:1) = (/1d0, -1d0/) + integer(1) :: np + double precision, parameter :: res(0:1) = (/1d0, -1d0/) - np1 = phasemask(s1,h1) + phasemask(s1,p1) + phasemask(s2,h2) + phasemask(s2,p2) - np = np1 - if(p1 < h1) np = np + 1 - if(p2 < h2) np = np + 1 + np = phasemask(h1,s1) + phasemask(p1,s1) + phasemask(h2,s2) + phasemask(p2,s2) + if(p1 < h1) np = np + 1_1 + if(p2 < h2) np = np + 1_1 - if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1 - get_phase_bi = res(iand(np,1)) -end + if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1 + get_phase_bi = res(iand(np,1_1)) +end function +! Selection single +! ---------------- + +subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) + use bitmasks + use selection_types + implicit none + BEGIN_DOC +! Select determinants connected to i_det by H + END_DOC + integer, intent(in) :: i_gen + integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) + double precision, intent(in) :: fock_diag_tmp(mo_tot_num) + double precision, intent(in) :: E0(N_states) + double precision, intent(inout) :: pt2(N_states) + type(selection_buffer), intent(inout) :: buf + + double precision :: vect(N_states, mo_tot_num) + logical :: bannedOrb(mo_tot_num) + integer :: i, j, k + integer :: h1,h2,s1,s2,i1,i2,ib,sp + integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2) + logical :: fullMatch, ok + + + do k=1,N_int + hole (k,1) = iand(psi_det_generators(k,1,i_gen), hole_mask(k,1)) + hole (k,2) = iand(psi_det_generators(k,2,i_gen), hole_mask(k,2)) + particle(k,1) = iand(not(psi_det_generators(k,1,i_gen)), particle_mask(k,1)) + particle(k,2) = iand(not(psi_det_generators(k,2,i_gen)), particle_mask(k,2)) + enddo + + ! Create lists of holes and particles + ! ----------------------------------- + + integer :: N_holes(2), N_particles(2) + integer :: hole_list(N_int*bit_kind_size,2) + integer :: particle_list(N_int*bit_kind_size,2) + + call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) + call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) + + do sp=1,2 + do i=1, N_holes(sp) + h1 = hole_list(i,sp) + call apply_hole(psi_det_generators(1,1,i_gen), sp, h1, mask, ok, N_int) + bannedOrb = .true. + do j=1,N_particles(sp) + bannedOrb(particle_list(j, sp)) = .false. + end do + call spot_hasBeen(mask, sp, psi_det_sorted, i_gen, N_det, bannedOrb, fullMatch) + if(fullMatch) cycle + vect = 0d0 + call splash_p(mask, sp, psi_selectors(1,1,i_gen), psi_phasemask(1,1,i_gen), psi_selectors_coef_transp(1,i_gen), N_det_selectors - i_gen + 1, bannedOrb, vect) + call fill_buffer_single(i_gen, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf) + end do + enddo +end subroutine + + +subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf) + use bitmasks + use selection_types + implicit none + + integer, intent(in) :: i_generator, sp, h1 + double precision, intent(in) :: vect(N_states, mo_tot_num) + logical, intent(in) :: bannedOrb(mo_tot_num) + double precision, intent(in) :: fock_diag_tmp(mo_tot_num) + double precision, intent(in) :: E0(N_states) + double precision, intent(inout) :: pt2(N_states) + type(selection_buffer), intent(inout) :: buf + logical :: ok + integer :: s1, s2, p1, p2, ib, istate + integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) + double precision :: e_pert, delta_E, val, Hii, max_e_pert, tmp + double precision, external :: diag_H_mat_elem_fock + + + call apply_hole(psi_det_generators(1,1,i_generator), sp, h1, mask, ok, N_int) + + do p1=1,mo_tot_num + if(bannedOrb(p1)) cycle + if(vect(1, p1) == 0d0) cycle + call apply_particle(mask, sp, p1, det, ok, N_int) + + + Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) + max_e_pert = 0d0 + + do istate=1,N_states + val = vect(istate, p1) + vect(istate, p1) + delta_E = E0(istate) - Hii + tmp = dsqrt(delta_E * delta_E + val * val) + if (delta_E < 0.d0) then + tmp = -tmp + endif + e_pert = 0.5d0 * ( tmp - delta_E) + pt2(istate) += e_pert + if(dabs(e_pert) > dabs(max_e_pert)) max_e_pert = e_pert + end do + + if(dabs(max_e_pert) > buf%mini) call add_to_selection_buffer(buf, det, max_e_pert) + end do +end subroutine + + +subroutine splash_p(mask, sp, det, phasemask, coefs, N_sel, bannedOrb, vect) + use bitmasks + implicit none + + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int,2,N_sel) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2, N_sel) + double precision, intent(in) :: coefs(N_states, N_sel) + integer, intent(in) :: sp, N_sel + logical, intent(inout) :: bannedOrb(mo_tot_num) + double precision, intent(inout) :: vect(N_states, mo_tot_num) + + integer :: i, j, h(0:2,2), p(0:3,2), nt + integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + do i=1, N_sel + nt = 0 + do j=1,N_int + mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) + nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt > 3) cycle + + do j=1,N_int + perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) + perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) + end do + + call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int) + call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int) + + call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int) + call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int) + + if(nt == 3) then + call get_m2(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) + else if(nt == 2) then + call get_m1(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) + else + call get_m0(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) + end if + end do +end subroutine + + subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) use bitmasks implicit none integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) logical, intent(in) :: bannedOrb(mo_tot_num) double precision, intent(in) :: coefs(N_states) double precision, intent(inout) :: vect(N_states, mo_tot_num) @@ -1293,7 +329,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) vect(:, puti) += hij * coefs end if end if -end +end subroutine @@ -1302,7 +338,7 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) implicit none integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) logical, intent(in) :: bannedOrb(mo_tot_num) double precision, intent(in) :: coefs(N_states) double precision, intent(inout) :: vect(N_states, mo_tot_num) @@ -1356,7 +392,7 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) call apply_particle(mask, sp, p1, det, ok, N_int) call i_h_j(gen, det, N_int, hij) vect(:, p1) += hij * coefs -end +end subroutine subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) @@ -1364,7 +400,7 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) implicit none integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) logical, intent(in) :: bannedOrb(mo_tot_num) double precision, intent(in) :: coefs(N_states) double precision, intent(inout) :: vect(N_states, mo_tot_num) @@ -1382,14 +418,69 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) call i_h_j(gen, det, N_int, hij) vect(:, i) += hij * coefs end do -end +end subroutine -subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf,subset) + +subroutine spot_hasBeen(mask, sp, det, i_gen, N, banned, fullMatch) + use bitmasks + implicit none + + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) + integer, intent(in) :: i_gen, N, sp + logical, intent(inout) :: banned(mo_tot_num) + logical, intent(out) :: fullMatch + + + integer :: i, j, na, nb, list(3), nt + integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) + + fullMatch = .false. + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + genl : do i=1, N + nt = 0 + + do j=1, N_int + myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) + myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) + nt += popcnt(myMask(j, 1)) + popcnt(myMask(j, 2)) + end do + + if(nt > 3) cycle + + if(nt <= 2 .and. i < i_gen) then + fullMatch = .true. + return + end if + + call bitstring_to_list(myMask(1,sp), list(1), na, N_int) + + if(nt == 3 .and. i < i_gen) then + do j=1,na + banned(list(j)) = .true. + end do + else if(nt == 1 .and. na == 1) then + banned(list(1)) = .true. + end if + end do genl +end subroutine + + + + +! Selection double +! ---------------- + +subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) use bitmasks use selection_types implicit none - integer, intent(in) :: i_generator, subset + integer, intent(in) :: i_generator integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) double precision, intent(in) :: fock_diag_tmp(mo_tot_num) double precision, intent(in) :: E0(N_states) @@ -1405,14 +496,6 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p integer,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:) integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :) - logical :: monoAdo, monoBdo; - integer :: maskInd - - PROVIDE fragment_count - - monoAdo = .true. - monoBdo = .true. - allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det)) allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), interesting(0:N_det_selectors), fullinteresting(0:N_det)) @@ -1430,24 +513,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) -! ! ====== -! ! If the subset doesn't exist, return -! logical :: will_compute -! will_compute = subset == 0 -! -! if (.not.will_compute) then -! maskInd = N_holes(1)*N_holes(2) + N_holes(2)*((N_holes(2)-1)/2) + N_holes(1)*((N_holes(1)-1)/2) -! will_compute = (maskInd >= subset) -! if (.not.will_compute) then -! return -! endif -! endif -! ! ====== - - integer(bit_kind), allocatable:: preinteresting_det(:,:,:) - allocate (preinteresting_det(N_int,2,N_det)) - preinteresting(0) = 0 prefullinteresting(0) = 0 @@ -1457,23 +523,17 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p end do do i=1,N_det - mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i)) - mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i)) - nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) - do j=2,N_int + nt = 0 + do j=1,N_int mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i)) mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i)) - nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) end do if(nt <= 4) then if(i <= N_det_selectors) then preinteresting(0) += 1 preinteresting(preinteresting(0)) = i - do j=1,N_int - preinteresting_det(j,1,preinteresting(0)) = psi_det_sorted(j,1,i) - preinteresting_det(j,2,preinteresting(0)) = psi_det_sorted(j,2,i) - enddo else if(nt <= 2) then prefullinteresting(0) += 1 prefullinteresting(prefullinteresting(0)) = i @@ -1481,49 +541,37 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p end if end do - - maskInd = -1 - integer :: nb_count + do s1=1,2 do i1=N_holes(s1),1,-1 ! Generate low excitations first - h1 = hole_list(i1,s1) call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int) - negMask = not(pmask) + do i=1,N_int + negMask(i,1) = not(pmask(i,1)) + negMask(i,2) = not(pmask(i,2)) + end do interesting(0) = 0 fullinteresting(0) = 0 do ii=1,preinteresting(0) i = preinteresting(ii) - mobMask(1,1) = iand(negMask(1,1), preinteresting_det(1,1,ii)) - mobMask(1,2) = iand(negMask(1,2), preinteresting_det(1,2,ii)) - nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) - do j=2,N_int - mobMask(j,1) = iand(negMask(j,1), preinteresting_det(j,1,ii)) - mobMask(j,2) = iand(negMask(j,2), preinteresting_det(j,2,ii)) - nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + nt = 0 + do j=1,N_int + mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i)) + nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) end do if(nt <= 4) then interesting(0) += 1 interesting(interesting(0)) = i - minilist(1,1,interesting(0)) = preinteresting_det(1,1,ii) - minilist(1,2,interesting(0)) = preinteresting_det(1,2,ii) - do j=2,N_int - minilist(j,1,interesting(0)) = preinteresting_det(j,1,ii) - minilist(j,2,interesting(0)) = preinteresting_det(j,2,ii) - enddo + minilist(:,:,interesting(0)) = psi_det_sorted(:,:,i) if(nt <= 2) then fullinteresting(0) += 1 fullinteresting(fullinteresting(0)) = i - fullminilist(1,1,fullinteresting(0)) = preinteresting_det(1,1,ii) - fullminilist(1,2,fullinteresting(0)) = preinteresting_det(1,2,ii) - do j=2,N_int - fullminilist(j,1,fullinteresting(0)) = preinteresting_det(j,1,ii) - fullminilist(j,2,fullinteresting(0)) = preinteresting_det(j,2,ii) - enddo + fullminilist(:,:,fullinteresting(0)) = psi_det_sorted(:,:,i) end if end if end do @@ -1531,81 +579,54 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p do ii=1,prefullinteresting(0) i = prefullinteresting(ii) nt = 0 - mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i)) - mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i)) - nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) - do j=2,N_int + do j=1,N_int mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i)) mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i)) - nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) end do if(nt <= 2) then fullinteresting(0) += 1 fullinteresting(fullinteresting(0)) = i - fullminilist(1,1,fullinteresting(0)) = psi_det_sorted(1,1,i) - fullminilist(1,2,fullinteresting(0)) = psi_det_sorted(1,2,i) - do j=2,N_int - fullminilist(j,1,fullinteresting(0)) = psi_det_sorted(j,1,i) - fullminilist(j,2,fullinteresting(0)) = psi_det_sorted(j,2,i) - enddo + fullminilist(:,:,fullinteresting(0)) = psi_det_sorted(:,:,i) end if end do - - do s2=s1,2 sp = s1 - if(s1 /= s2) sp = 3 ib = 1 if(s1 == s2) ib = i1+1 - monoAdo = .true. do i2=N_holes(s2),ib,-1 ! Generate low excitations first - logical :: banned(mo_tot_num, mo_tot_num,2) - logical :: bannedOrb(mo_tot_num, 2) h2 = hole_list(i2,s2) call apply_hole(pmask, s2,h2, mask, ok, N_int) + + logical :: banned(mo_tot_num, mo_tot_num,2) + logical :: bannedOrb(mo_tot_num, 2) + banned = .false. - do j=1,mo_tot_num - bannedOrb(j, 1) = .true. - bannedOrb(j, 2) = .true. - enddo + + call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) + + if(fullMatch) cycle + + bannedOrb(1:mo_tot_num, 1:2) = .true. do s3=1,2 do i=1,N_particles(s3) bannedOrb(particle_list(i,s3), s3) = .false. enddo enddo - if(s1 /= s2) then - if(monoBdo) then - bannedOrb(h1,s1) = .false. - end if - if(monoAdo) then - bannedOrb(h2,s2) = .false. - monoAdo = .false. - end if - end if - - maskInd += 1 - if(subset == 0 .or. mod(maskInd, fragment_count) == (subset-1)) then - - call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) - if(fullMatch) cycle - - mat = 0d0 - call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting) - - call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) - end if + + mat = 0d0 + call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting) + call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) enddo - if(s1 /= s2) monoBdo = .false. enddo enddo enddo -end - +end subroutine subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) @@ -1649,6 +670,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d if(mat(1, p1, p2) == 0d0) cycle call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) + Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) max_e_pert = 0d0 @@ -1657,12 +679,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d val = mat(istate, p1, p2) + mat(istate, p1, p2) tmp = dsqrt(delta_E * delta_E + val * val) if (delta_E < 0.d0) then - tmp = -tmp + tmp = -tmp endif e_pert = 0.5d0 * ( tmp - delta_E) pt2(istate) = pt2(istate) + e_pert max_e_pert = min(e_pert,max_e_pert) -! ci(istate) = e_pert / mat(istate, p1, p2) end do if(dabs(max_e_pert) > buf%mini) then @@ -1670,17 +691,18 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d end if end do end do -end +end subroutine subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting) use bitmasks implicit none - integer, intent(in) :: sp, i_gen, N_sel - integer, intent(in) :: interesting(0:N_sel) - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel) - logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2) + integer, intent(in) :: interesting(0:N_sel) + + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel) + integer, intent(in) :: sp, i_gen, N_sel + logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2) double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt @@ -1688,7 +710,6 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere ! logical :: bandon ! ! bandon = .false. - PROVIDE psi_phasemask psi_selectors_coef_transp mat = 0d0 do i=1,N_int @@ -1698,32 +719,35 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere do i=1, N_sel ! interesting(0) !i = interesting(ii) - if (interesting(i) < 0) then - stop 'prefetch interesting(i)' - endif - - mobMask(1,1) = iand(negMask(1,1), det(1,1,i)) - mobMask(1,2) = iand(negMask(1,2), det(1,2,i)) - nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) - - if(nt > 4) cycle - - do j=2,N_int + nt = 0 + do j=1,N_int mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) - nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) end do if(nt > 4) cycle - if (interesting(i) == i_gen) then + do j=1,N_int + perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) + perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) + end do + + call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int) + call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int) + + call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int) + call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int) + + if(interesting(i) < i_gen) then + if(nt == 4) call past_d2(banned, p, sp) + if(nt == 3) call past_d1(bannedOrb, p) + else + if(interesting(i) == i_gen) then +! bandon = .true. if(sp == 3) then - do j=1,mo_tot_num - do k=1,mo_tot_num - banned(j,k,2) = banned(k,j,1) - enddo - enddo + banned(:,:,2) = transpose(banned(:,:,1)) else do k=1,mo_tot_num do l=k+1,mo_tot_num @@ -1731,35 +755,17 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere end do end do end if - end if - - call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int) - call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int) - - perMask(1,1) = iand(mask(1,1), not(det(1,1,i))) - perMask(1,2) = iand(mask(1,2), not(det(1,2,i))) - do j=2,N_int - perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) - perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) - end do - - call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int) - call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int) - - if (interesting(i) >= i_gen) then - if(nt == 4) then - call get_d2(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) - else if(nt == 3) then - call get_d1(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) - else - call get_d0(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) - end if - else - if(nt == 4) call past_d2(banned, p, sp) - if(nt == 3) call past_d1(bannedOrb, p) + end if + if(nt == 4) then + call get_d2(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) + else if(nt == 3) then + call get_d1(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) + else + call get_d0(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) + end if end if end do -end +end subroutine subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) @@ -1767,7 +773,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) implicit none integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) - integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) double precision, intent(in) :: coefs(N_states) double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) @@ -1816,20 +822,20 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) end if end do else - h1 = h(1,1) - h2 = h(1,2) + do i = 1,2 do j = 1,2 + puti = p(i, 1) putj = p(j, 2) + + if(banned(puti,putj,bant)) cycle + p1 = p(turn2(i), 1) p2 = p(turn2(j), 2) - do i = 1,2 - puti = p(i, 1) - - if(banned(puti,putj,bant)) cycle - p1 = p(turn2(i), 1) - - hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) - mat(:, puti, putj) += coefs * hij - end do + h1 = h(1,1) + h2 = h(1,2) + + hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) + mat(:, puti, putj) += coefs * hij + end do end do end if @@ -1877,7 +883,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) end if end if end if -end +end subroutine subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) @@ -1885,7 +891,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) implicit none integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) - integer(1),intent(in) :: phasemask(2,N_int*bit_kind_size) + integer(1),intent(in) :: phasemask(N_int*bit_kind_size, 2) logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) integer(bit_kind) :: det(N_int, 2) double precision, intent(in) :: coefs(N_states) @@ -2044,7 +1050,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) mat(:, p1, p2) += coefs * hij end do end do -end +end subroutine @@ -2054,7 +1060,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) implicit none integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) integer(bit_kind) :: det(N_int, 2) double precision, intent(in) :: coefs(N_states) @@ -2082,8 +1088,8 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) call i_h_j(gen, det, N_int, hij) else + hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) - hij = integral8(p1, p2, h1, h2) * phase end if mat(:, p1, p2) += coefs(:) * hij end do @@ -2106,7 +1112,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) end do end do end if -end +end subroutine subroutine past_d1(bannedOrb, p) @@ -2122,7 +1128,7 @@ subroutine past_d1(bannedOrb, p) bannedOrb(p(i, s), s) = .true. end do end do -end +end subroutine subroutine past_d2(banned, p, sp) @@ -2147,7 +1153,7 @@ subroutine past_d2(banned, p, sp) end do end do end if -end +end subroutine @@ -2155,9 +1161,9 @@ subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting) use bitmasks implicit none - integer, intent(in) :: i_gen, N integer, intent(in) :: interesting(0:N) integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) + integer, intent(in) :: i_gen, N logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) logical, intent(out) :: fullMatch @@ -2188,37 +1194,9 @@ subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting) myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) end do - call bitstring_to_list_in_selection(myMask(1,1), list(1), na, N_int) - call bitstring_to_list_in_selection(myMask(1,2), list(na+1), nb, N_int) + call bitstring_to_list(myMask(1,1), list(1), na, N_int) + call bitstring_to_list(myMask(1,2), list(na+1), nb, N_int) banned(list(1), list(2)) = .true. end do genl -end +end subroutine - -subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint) - use bitmasks - implicit none - BEGIN_DOC - ! Gives the inidices(+1) of the bits set to 1 in the bit string - END_DOC - integer, intent(in) :: Nint - integer(bit_kind), intent(in) :: string(Nint) - integer, intent(out) :: list(Nint*bit_kind_size) - integer, intent(out) :: n_elements - - integer :: i, ishift - integer(bit_kind) :: l - - n_elements = 0 - ishift = 2 - do i=1,Nint - l = string(i) - do while (l /= 0_bit_kind) - n_elements = n_elements+1 - list(n_elements) = ishift+popcnt(l-1_bit_kind) - popcnt(l) - l = iand(l,l-1_bit_kind) - enddo - ishift = ishift + bit_kind_size - enddo - -end diff --git a/plugins/Full_CI_ZMQ/selection_buffer.irp.f b/plugins/Full_CI_ZMQ/selection_buffer.irp.f index 8a47cb9d..2bcb11d3 100644 --- a/plugins/Full_CI_ZMQ/selection_buffer.irp.f +++ b/plugins/Full_CI_ZMQ/selection_buffer.irp.f @@ -27,7 +27,7 @@ subroutine add_to_selection_buffer(b, det, val) if(dabs(val) >= b%mini) then b%cur += 1 - b%det(1:N_int,1:2,b%cur) = det(1:N_int,1:2) + b%det(:,:,b%cur) = det(:,:) b%val(b%cur) = val if(b%cur == size(b%val)) then call sort_selection_buffer(b) @@ -41,33 +41,29 @@ subroutine sort_selection_buffer(b) implicit none type(selection_buffer), intent(inout) :: b - double precision, allocatable:: absval(:) + double precision, allocatable :: vals(:), absval(:) integer, allocatable :: iorder(:) - double precision, pointer :: vals(:) - integer(bit_kind), pointer :: detmp(:,:,:) + integer(bit_kind), allocatable :: detmp(:,:,:) integer :: i, nmwen logical, external :: detEq nmwen = min(b%N, b%cur) - allocate(iorder(b%cur), detmp(N_int, 2, size(b%det,3)), absval(b%cur), vals(size(b%val))) + allocate(iorder(b%cur), detmp(N_int, 2, nmwen), absval(b%cur), vals(nmwen)) absval = -dabs(b%val(:b%cur)) do i=1,b%cur iorder(i) = i end do - ! Optimal for almost sorted data - call insertion_dsort(absval, iorder, b%cur) + call dsort(absval, iorder, b%cur) + do i=1, nmwen - detmp(1:N_int,1,i) = b%det(1:N_int,1,iorder(i)) - detmp(1:N_int,2,i) = b%det(1:N_int,2,iorder(i)) + detmp(:,:,i) = b%det(:,:,iorder(i)) vals(i) = b%val(iorder(i)) end do - do i=nmwen+1, size(vals) - vals(i) = 0.d0 - enddo - deallocate(b%det, b%val) - b%det => detmp - b%val => vals + b%det(:,:,:nmwen) = detmp(:,:,:) + b%det(:,:,nmwen+1:) = 0_bit_kind + b%val(:nmwen) = vals(:) + b%val(nmwen+1:) = 0d0 b%mini = max(b%mini,dabs(b%val(b%N))) b%cur = nmwen end subroutine diff --git a/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f b/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f index a1e365a4..d6204cc3 100644 --- a/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f +++ b/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f @@ -12,8 +12,8 @@ program selection_slave end subroutine provide_everything - PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context - PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count + PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context mo_mono_elec_integral +! PROVIDE pt2_e0_denominator mo_tot_num N_int end subroutine run_wf @@ -23,19 +23,16 @@ subroutine run_wf integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket integer(ZMQ_PTR) :: zmq_to_qp_run_socket double precision :: energy(N_states) - character*(64) :: states(4) + character*(64) :: states(2) integer :: rc, i - logical :: force_update call provide_everything zmq_context = f77_zmq_ctx_new () states(1) = 'selection' states(2) = 'davidson' - states(3) = 'pt2' zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - force_update = .True. do @@ -55,7 +52,7 @@ subroutine run_wf !$OMP PARALLEL PRIVATE(i) i = omp_get_thread_num() - call run_selection_slave(0,i,energy) + call selection_slave_tcp(i, energy) !$OMP END PARALLEL print *, 'Selection done' @@ -65,34 +62,46 @@ subroutine run_wf ! -------- print *, 'Davidson' - call davidson_miniserver_get(force_update) - force_update = .False. + call davidson_miniserver_get() !$OMP PARALLEL PRIVATE(i) i = omp_get_thread_num() call davidson_slave_tcp(i) !$OMP END PARALLEL print *, 'Davidson done' - else if (trim(zmq_state) == 'pt2') then - - ! PT2 - ! --- - - print *, 'PT2' - call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states) - - logical :: lstop - lstop = .False. - !$OMP PARALLEL PRIVATE(i) - i = omp_get_thread_num() - call run_pt2_slave(0,i,energy,lstop) - !$OMP END PARALLEL - print *, 'PT2 done' - endif end do end +subroutine update_energy(energy) + implicit none + double precision, intent(in) :: energy(N_states) + BEGIN_DOC +! Update energy when it is received from ZMQ + END_DOC + integer :: j,k + do j=1,N_states + do k=1,N_det + CI_eigenvectors(k,j) = psi_coef(k,j) + enddo + enddo + call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int) + if (.True.) then + do k=1,N_states + ci_electronic_energy(k) = energy(k) + enddo + TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors + endif + call write_double(6,ci_energy,'Energy') +end + +subroutine selection_slave_tcp(i,energy) + implicit none + double precision, intent(in) :: energy(N_states) + integer, intent(in) :: i + + call run_selection_slave(0,i,energy) +end diff --git a/plugins/Full_CI_ZMQ/selection_slave.irp.f b/plugins/Full_CI_ZMQ/selection_slave.irp.f index 92c6b775..657ad63c 100644 --- a/plugins/Full_CI_ZMQ/selection_slave.irp.f +++ b/plugins/Full_CI_ZMQ/selection_slave.irp.f @@ -13,7 +13,7 @@ end subroutine provide_everything PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context - PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count + PROVIDE pt2_e0_denominator mo_tot_num N_int end subroutine run_wf @@ -60,6 +60,28 @@ subroutine run_wf end do end +subroutine update_energy(energy) + implicit none + double precision, intent(in) :: energy(N_states) + BEGIN_DOC +! Update energy when it is received from ZMQ + END_DOC + integer :: j,k + do j=1,N_states + do k=1,N_det + CI_eigenvectors(k,j) = psi_coef(k,j) + enddo + enddo + call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int) + if (.True.) then + do k=1,N_states + ci_electronic_energy(k) = energy(k) + enddo + TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors + endif + + call write_double(6,ci_energy,'Energy') +end subroutine selection_slave_tcp(i,energy) implicit none diff --git a/plugins/Full_CI_ZMQ/selection_types.f90 b/plugins/Full_CI_ZMQ/selection_types.f90 index 29e48524..9506629c 100644 --- a/plugins/Full_CI_ZMQ/selection_types.f90 +++ b/plugins/Full_CI_ZMQ/selection_types.f90 @@ -1,9 +1,9 @@ module selection_types type selection_buffer integer :: N, cur - integer(8) , pointer :: det(:,:,:) - double precision, pointer :: val(:) - double precision :: mini + integer(8), allocatable :: det(:,:,:) + double precision, allocatable :: val(:) + double precision :: mini endtype end module diff --git a/plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f b/plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f deleted file mode 100644 index 04a1d9d4..00000000 --- a/plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f +++ /dev/null @@ -1,109 +0,0 @@ -program fci_zmq - implicit none - integer :: i,j,k - logical, external :: detEq - - double precision, allocatable :: pt2(:) - integer :: Nmin, Nmax - integer :: n_det_before, to_select - double precision :: threshold_davidson_in, ratio, E_ref - - double precision, allocatable :: psi_coef_ref(:,:) - integer(bit_kind), allocatable :: psi_det_ref(:,:,:) - - - allocate (pt2(N_states)) - - pt2 = 1.d0 - threshold_davidson_in = threshold_davidson - threshold_davidson = threshold_davidson_in * 100.d0 - SOFT_TOUCH threshold_davidson - - ! Stopping criterion is the PT2max - - double precision :: E_CI_before(N_states) - do while (dabs(pt2(1)) > pt2_max) - print *, 'N_det = ', N_det - print *, 'N_states = ', N_states - do k=1, N_states - print*,'State ',k - print *, 'PT2 = ', pt2(k) - print *, 'E = ', CI_energy(k) - print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k) - enddo - print *, '-----' - E_CI_before(1:N_states) = CI_energy(1:N_states) - call ezfio_set_full_ci_zmq_energy(CI_energy(1)) - - n_det_before = N_det - to_select = N_det - to_select = max(64-to_select, to_select) - call ZMQ_selection(to_select, pt2) - - PROVIDE psi_coef - PROVIDE psi_det - PROVIDE psi_det_sorted - - call diagonalize_CI - call save_wavefunction - call ezfio_set_full_ci_zmq_energy(CI_energy(1)) - enddo - - threshold_selectors = max(threshold_selectors,threshold_selectors_pt2) - threshold_generators = max(threshold_generators,threshold_generators_pt2) - threshold_davidson = threshold_davidson_in - TOUCH threshold_selectors threshold_generators threshold_davidson - call diagonalize_CI - call ZMQ_selection(0, pt2) - - E_ref = CI_energy(1) + pt2(1) - print *, 'Est FCI = ', E_ref - - Nmax = N_det - Nmin = 2 - allocate (psi_coef_ref(size(psi_coef_sorted,1),size(psi_coef_sorted,2))) - allocate (psi_det_ref(N_int,2,size(psi_det_sorted,3))) - psi_coef_ref = psi_coef_sorted - psi_det_ref = psi_det_sorted - psi_det = psi_det_sorted - psi_coef = psi_coef_sorted - TOUCH psi_coef psi_det - do while (Nmax-Nmin > 1) - psi_coef = psi_coef_ref - psi_det = psi_det_ref - TOUCH psi_det psi_coef - call diagonalize_CI - ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy) - if (ratio < var_pt2_ratio) then - Nmin = N_det - else - Nmax = N_det - psi_coef_ref = psi_coef - psi_det_ref = psi_det - TOUCH psi_det psi_coef - endif - N_det = Nmin + (Nmax-Nmin)/2 - print *, '-----' - print *, 'Det min, Det max: ', Nmin, Nmax - print *, 'Ratio : ', ratio, ' ~ ', var_pt2_ratio - print *, 'N_det = ', N_det - print *, 'E = ', CI_energy(1) - call save_wavefunction - enddo - call ZMQ_selection(0, pt2) - print *, '------' - print *, 'HF_energy = ', HF_energy - print *, 'Est FCI = ', E_ref - print *, 'E = ', CI_energy(1) - print *, 'PT2 = ', pt2(1) - print *, 'E+PT2 = ', CI_energy(1)+pt2(1) - - E_CI_before(1:N_states) = CI_energy(1:N_states) - call save_wavefunction - call ezfio_set_full_ci_zmq_energy(CI_energy(1)) - call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1)) -end - - - - diff --git a/plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f b/plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f deleted file mode 100644 index 52f825f1..00000000 --- a/plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f +++ /dev/null @@ -1,95 +0,0 @@ -program fci_zmq - implicit none - integer :: i,j,k - logical, external :: detEq - - double precision, allocatable :: pt2(:) - integer :: Nmin, Nmax - integer :: n_det_before, to_select - double precision :: threshold_davidson_in, ratio, E_ref, pt2_ratio - - allocate (pt2(N_states)) - - pt2 = 1.d0 - threshold_davidson_in = threshold_davidson - threshold_davidson = threshold_davidson_in * 100.d0 - SOFT_TOUCH threshold_davidson - - double precision :: E_CI_before(N_states) - do while (dabs(pt2(1)) > pt2_max) - print *, 'N_det = ', N_det - print *, 'N_states = ', N_states - do k=1, N_states - print*,'State ',k - print *, 'PT2 = ', pt2(k) - print *, 'E = ', CI_energy(k) - print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k) - enddo - print *, '-----' - E_CI_before(1:N_states) = CI_energy(1:N_states) - call ezfio_set_full_ci_zmq_energy(CI_energy(1)) - - n_det_before = N_det - to_select = N_det - to_select = max(64-to_select, to_select) - call ZMQ_selection(to_select, pt2) - - PROVIDE psi_coef - PROVIDE psi_det - PROVIDE psi_det_sorted - - call diagonalize_CI - call save_wavefunction - call ezfio_set_full_ci_zmq_energy(CI_energy(1)) - enddo - - threshold_selectors = max(threshold_selectors,threshold_selectors_pt2) - threshold_generators = max(threshold_generators,threshold_generators_pt2) - threshold_davidson = threshold_davidson_in - TOUCH threshold_selectors threshold_generators threshold_davidson - call diagonalize_CI - call ZMQ_selection(0, pt2) - - E_ref = CI_energy(1) + pt2(1) - pt2_ratio = (E_ref + pt2_max - HF_energy) / (E_ref - HF_energy) - print *, 'Est FCI = ', E_ref - - Nmax = N_det - Nmin = N_det/8 - do while (Nmax-Nmin > 1) - call diagonalize_CI - ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy) - psi_det = psi_det_sorted - psi_coef = psi_coef_sorted - TOUCH psi_coef psi_det - if (ratio < pt2_ratio) then - Nmin = N_det - to_select = (Nmax-Nmin)/2 - call ZMQ_selection(to_select, pt2) - else - Nmax = N_det - N_det = Nmin + (Nmax-Nmin)/2 - endif - print *, '-----' - print *, 'Det min, Det max: ', Nmin, Nmax - print *, 'Ratio : ', ratio, ' ~ ', pt2_ratio - print *, 'HF_energy = ', HF_energy - print *, 'Est FCI = ', E_ref - print *, 'N_det = ', N_det - print *, 'E = ', CI_energy(1) - print *, 'PT2 = ', pt2(1) - enddo - call ZMQ_selection(0, pt2) - print *, '------' - print *, 'E = ', CI_energy(1) - print *, 'PT2 = ', pt2(1) - - E_CI_before(1:N_states) = CI_energy(1:N_states) - call save_wavefunction - call ezfio_set_full_ci_zmq_energy(CI_energy(1)) - call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1)) -end - - - - diff --git a/plugins/Full_CI_ZMQ/zmq_selection.irp.f b/plugins/Full_CI_ZMQ/zmq_selection.irp.f deleted file mode 100644 index 62703a43..00000000 --- a/plugins/Full_CI_ZMQ/zmq_selection.irp.f +++ /dev/null @@ -1,127 +0,0 @@ -subroutine ZMQ_selection(N_in, pt2) - use f77_zmq - use selection_types - - implicit none - - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - integer, intent(in) :: N_in - type(selection_buffer) :: b - integer :: i, N - integer, external :: omp_get_thread_num - double precision, intent(out) :: pt2(N_states) - integer, parameter :: maxtasks=10000 - - - PROVIDE fragment_count - - N = max(N_in,1) - if (.True.) then - PROVIDE pt2_e0_denominator - provide nproc - call new_parallel_job(zmq_to_qp_run_socket,"selection") - call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator)) - call create_selection_buffer(N, N*2, b) - endif - - character*(20*maxtasks) :: task - task = ' ' - - integer :: k - k=0 - do i= 1, N_det_generators - k = k+1 - write(task(20*(k-1)+1:20*k),'(I9,1X,I9,''|'')') i, N - k = k+20 - if (k>20*maxtasks) then - k=0 - call add_task_to_taskserver(zmq_to_qp_run_socket,task) - endif - end do - if (k > 0) then - call add_task_to_taskserver(zmq_to_qp_run_socket,task) - endif - call zmq_set_running(zmq_to_qp_run_socket) - - !$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1) - i = omp_get_thread_num() - if (i==0) then - call selection_collector(b, pt2) - else - call selection_slave_inproc(i) - endif - !$OMP END PARALLEL - call end_parallel_job(zmq_to_qp_run_socket, 'selection') - if (N_in > 0) then - call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) - call copy_H_apply_buffer_to_wf() - if (s2_eig) then - call make_s2_eigenfunction - endif - call save_wavefunction - endif - -end subroutine - - -subroutine selection_slave_inproc(i) - implicit none - integer, intent(in) :: i - - call run_selection_slave(1,i,pt2_e0_denominator) -end - -subroutine selection_collector(b, pt2) - use f77_zmq - use selection_types - use bitmasks - implicit none - - - type(selection_buffer), intent(inout) :: b - double precision, intent(out) :: pt2(N_states) - double precision :: pt2_mwen(N_states) - integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - - integer(ZMQ_PTR), external :: new_zmq_pull_socket - integer(ZMQ_PTR) :: zmq_socket_pull - - integer :: msg_size, rc, more - integer :: acc, i, j, robin, N, ntask - double precision, allocatable :: val(:) - integer(bit_kind), allocatable :: det(:,:,:) - integer, allocatable :: task_id(:) - integer :: done - real :: time, time0 - zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - zmq_socket_pull = new_zmq_pull_socket() - allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det_generators)) - done = 0 - more = 1 - pt2(:) = 0d0 - call CPU_TIME(time0) - do while (more == 1) - call pull_selection_results(zmq_socket_pull, pt2_mwen, val(1), det(1,1,1), N, task_id, ntask) - pt2 += pt2_mwen - do i=1, N - call add_to_selection_buffer(b, det(1,1,i), val(i)) - end do - - do i=1, ntask - if(task_id(i) == 0) then - print *, "Error in collector" - endif - call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more) - end do - done += ntask - call CPU_TIME(time) -! print *, "DONE" , done, time - time0 - end do - - - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - call end_zmq_pull_socket(zmq_socket_pull) - call sort_selection_buffer(b) -end subroutine - diff --git a/plugins/Generators_CAS/Generators_full/.gitignore b/plugins/Generators_CAS/Generators_full/.gitignore deleted file mode 100644 index 8d85dede..00000000 --- a/plugins/Generators_CAS/Generators_full/.gitignore +++ /dev/null @@ -1,25 +0,0 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -build.ninja -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Ezfio_files -Determinants -Integrals_Monoelec -MO_Basis -Utils -Pseudo -Bitmask -AO_Basis -Electrons -MOGuess -Nuclei -Hartree_Fock -Integrals_Bielec \ No newline at end of file diff --git a/plugins/Generators_CAS/Generators_full/NEEDED_CHILDREN_MODULES b/plugins/Generators_CAS/Generators_full/NEEDED_CHILDREN_MODULES deleted file mode 100644 index 54f54203..00000000 --- a/plugins/Generators_CAS/Generators_full/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ -Determinants Hartree_Fock diff --git a/plugins/Generators_CAS/Generators_full/README.rst b/plugins/Generators_CAS/Generators_full/README.rst deleted file mode 100644 index c30193a2..00000000 --- a/plugins/Generators_CAS/Generators_full/README.rst +++ /dev/null @@ -1,61 +0,0 @@ -====================== -Generators_full Module -====================== - -All the determinants of the wave function are generators. In this way, the Full CI -space is explored. - -Needed Modules -============== - -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. - -.. image:: tree_dependency.png - -* `Determinants `_ -* `Hartree_Fock `_ - -Needed Modules -============== -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. - - -.. image:: tree_dependency.png - -* `Determinants `_ -* `Hartree_Fock `_ - -Documentation -============= -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. - - -`degree_max_generators `_ - Max degree of excitation (respect to HF) of the generators - - -`n_det_generators `_ - For Single reference wave functions, the number of generators is 1 : the - Hartree-Fock determinant - - -`psi_coef_generators `_ - For Single reference wave functions, the generator is the - Hartree-Fock determinant - - -`psi_det_generators `_ - For Single reference wave functions, the generator is the - Hartree-Fock determinant - - -`select_max `_ - Memo to skip useless selectors - - -`size_select_max `_ - Size of the select_max array - diff --git a/plugins/Generators_CAS/Generators_full/generators.irp.f b/plugins/Generators_CAS/Generators_full/generators.irp.f deleted file mode 100644 index eea5821b..00000000 --- a/plugins/Generators_CAS/Generators_full/generators.irp.f +++ /dev/null @@ -1,75 +0,0 @@ -use bitmasks - -BEGIN_PROVIDER [ integer, N_det_generators ] - implicit none - BEGIN_DOC - ! For Single reference wave functions, the number of generators is 1 : the - ! Hartree-Fock determinant - END_DOC - integer :: i - double precision :: norm - call write_time(output_determinants) - norm = 0.d0 - N_det_generators = N_det - do i=1,N_det - norm = norm + psi_average_norm_contrib_sorted(i) - if (norm >= threshold_generators) then - N_det_generators = i - exit - endif - enddo - N_det_generators = max(N_det_generators,1) - call write_int(output_determinants,N_det_generators,'Number of generators') -END_PROVIDER - - BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ] -&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ] - implicit none - BEGIN_DOC - ! For Single reference wave functions, the generator is the - ! Hartree-Fock determinant - END_DOC - integer :: i, k - psi_coef_generators = 0.d0 - psi_det_generators = 0_bit_kind - do i=1,N_det_generators - do k=1,N_int - psi_det_generators(k,1,i) = psi_det_sorted(k,1,i) - psi_det_generators(k,2,i) = psi_det_sorted(k,2,i) - enddo - psi_coef_generators(i,:) = psi_coef_sorted(i,:) - enddo - -END_PROVIDER - -BEGIN_PROVIDER [integer, degree_max_generators] - implicit none - BEGIN_DOC -! Max degree of excitation (respect to HF) of the generators - END_DOC - integer :: i,degree - degree_max_generators = 0 - do i = 1, N_det_generators - call get_excitation_degree(HF_bitmask,psi_det_generators(1,1,i),degree,N_int) - if(degree .gt. degree_max_generators)then - degree_max_generators = degree - endif - enddo -END_PROVIDER - -BEGIN_PROVIDER [ integer, size_select_max] - implicit none - BEGIN_DOC - ! Size of the select_max array - END_DOC - size_select_max = 10000 -END_PROVIDER - -BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ] - implicit none - BEGIN_DOC - ! Memo to skip useless selectors - END_DOC - select_max = huge(1.d0) -END_PROVIDER - diff --git a/plugins/Generators_CAS/Generators_full/tree_dependency.png b/plugins/Generators_CAS/Generators_full/tree_dependency.png deleted file mode 100644 index eed768663d7f287bfec3d9b93f170370955e4983..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 82663 zcmXtA2RxO3`#$#GlB^^N$x6s3t5A|qWLH!oSsB?YJ1t7cuFOgyD?7Ak` zYU#NjOUwCQJ}cn(ULNJ{>EF7f>62Sg+Uq^$muB4KeZu(5lA8LLDw@AZWE%4;8&U^j z#%YdBGhhLC>|K@kf&kw#+DV~fxLHvXue(E5hol3nVYRu&7%(B+BA;e#Z+$Y^d z9h7$DW`H|^nLLj%s^ONd;PCLUZSnoK^K_waA3fshr}0vzj(ghz__KmUn1gzbU$}5VM@Q$vg}vc*HqZOFG18W1^$&RUg~w z|GO3!7mara%CwA+ZA)jCNtaA|pPilk_3Kx>_V)HJEqTZcrgzvxY6_%`baWUVCtmF} zH33Jn9@jZoc6N7ncXlQiXgQF5Xl|yCYdV={Od4oyZ7tatu!ofU1K6UNBN&24_> z%o#JYwCWc7Uz~Pf{OtOH%prkGOG^U-1IfwBtE;Pxjg1&CUhm$$+t{c*b6uA;(*FGU z^B0NN(Tq;q<@@*V9b}T{iZGX@`yPuqWIO+NIXQh-9U2%AP3i0FGfQU7fA&mFOl;0F 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z$zguEmKh!*(YC8@NW}oX$&)i|BFyf8QvD>)tB*Ue*asAsnN(lJ>gi6QHq sc#wT$c;qqK2KHb#9;}4H|NgksR9Y=3??aU2C=s8D<2{^<9sOhe4`JvAZ~y=R diff --git a/plugins/Generators_CAS/generators.irp.f b/plugins/Generators_CAS/generators.irp.f index 10fbfaee..f47341de 100644 --- a/plugins/Generators_CAS/generators.irp.f +++ b/plugins/Generators_CAS/generators.irp.f @@ -9,14 +9,14 @@ BEGIN_PROVIDER [ integer, N_det_generators ] logical :: good call write_time(output_determinants) N_det_generators = 0 - do i=1,N_det_ref + do i=1,N_det do l=1,n_cas_bitmask good = .True. do k=1,N_int good = good .and. ( & - iand(not(cas_bitmask(k,1,l)), psi_ref(k,1,i)) == & + iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == & iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) ) .and. ( & - iand(not(cas_bitmask(k,2,l)), psi_ref(k,2,i)) == & + iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == & iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2)) ) enddo if (good) then @@ -41,14 +41,14 @@ END_PROVIDER integer :: i, k, l, m logical :: good m=0 - do i=1,N_det_ref + do i=1,N_det do l=1,n_cas_bitmask good = .True. do k=1,N_int good = good .and. ( & - iand(not(cas_bitmask(k,1,l)), psi_ref(k,1,i)) == & + iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == & iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) .and. ( & - iand(not(cas_bitmask(k,2,l)), psi_ref(k,2,i)) == & + iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == & iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2) )) ) enddo if (good) then @@ -58,8 +58,8 @@ END_PROVIDER if (good) then m = m+1 do k=1,N_int - psi_det_generators(k,1,m) = psi_ref(k,1,i) - psi_det_generators(k,2,m) = psi_ref(k,2,i) + psi_det_generators(k,1,m) = psi_det(k,1,i) + psi_det_generators(k,2,m) = psi_det(k,2,i) enddo psi_coef_generators(m,:) = psi_coef(m,:) endif diff --git a/plugins/Hartree_Fock/localize_mos.irp.f b/plugins/Hartree_Fock/localize_mos.irp.f deleted file mode 100644 index 8a665c64..00000000 --- a/plugins/Hartree_Fock/localize_mos.irp.f +++ /dev/null @@ -1,75 +0,0 @@ -program localize_mos - implicit none - integer :: rank, i,j,k - double precision, allocatable :: W(:,:) - double precision :: f, f_incr - - allocate (W(ao_num,ao_num)) - - W = 0.d0 - do k=1,elec_beta_num - do j=1,ao_num - do i=1,ao_num - W(i,j) = W(i,j) + mo_coef(i,k) * mo_coef(j,k) - enddo - enddo - enddo - -! call svd_mo(ao_num,elec_beta_num,W, size(W,1), & -! mo_coef(1,1),size(mo_coef,1)) - call cholesky_mo(ao_num,elec_beta_num,W, size(W,1), & - mo_coef(1,1),size(mo_coef,1),1.d-6,rank) - print *, rank - - if (elec_alpha_num>elec_alpha_num) then - W = 0.d0 - do k=elec_beta_num+1,elec_alpha_num - do j=1,ao_num - do i=1,ao_num - W(i,j) = W(i,j) + mo_coef(i,k) * mo_coef(j,k) - enddo - enddo - enddo - -! call svd_mo(ao_num,elec_alpha_num-elec_beta_num,W, size(W,1), & -! mo_coef(1,1),size(mo_coef,1)) - call cholesky_mo(ao_num,elec_alpha_num-elec_beta_num,W, size(W,1), & - mo_coef(1,elec_beta_num+1),size(mo_coef,1),1.d-6,rank) - print *, rank - endif - - W = 0.d0 - do k=elec_alpha_num+1,mo_tot_num - do j=1,ao_num - do i=1,ao_num - W(i,j) = W(i,j) + mo_coef(i,k) * mo_coef(j,k) - enddo - enddo - enddo - -! call svd_mo(ao_num,mo_tot_num-elec_alpha_num,W, size(W,1), & -! mo_coef(1,1),size(mo_coef,1)) - call cholesky_mo(ao_num,mo_tot_num-elec_alpha_num,W, size(W,1), & - mo_coef(1,elec_alpha_num+1),size(mo_coef,1),1.d-6,rank) - print *, rank - mo_label = "Localized" - - TOUCH mo_coef - - W(1:ao_num,1:mo_tot_num) = mo_coef(1:ao_num,1:mo_tot_num) - integer :: iorder(mo_tot_num) - double precision :: s(mo_tot_num), swap(ao_num) - do k=1,mo_tot_num - iorder(k) = k - s(k) = Fock_matrix_diag_mo(k) - enddo - call dsort(s(1),iorder(1),elec_beta_num) - call dsort(s(elec_beta_num+1),iorder(elec_beta_num+1),elec_alpha_num-elec_beta_num) - call dsort(s(elec_alpha_num+1),iorder(elec_alpha_num+1),mo_tot_num-elec_alpha_num) - do k=1,mo_tot_num - mo_coef(1:ao_num,k) = W(1:ao_num,iorder(k)) - print *, k, s(k) - enddo - call save_mos - -end diff --git a/plugins/Integrals_erf/EZFIO.cfg b/plugins/Integrals_erf/EZFIO.cfg deleted file mode 100644 index 916bcd34..00000000 --- a/plugins/Integrals_erf/EZFIO.cfg +++ /dev/null @@ -1,34 +0,0 @@ -[disk_access_ao_integrals_erf] -type: Disk_access -doc: Read/Write AO integrals with the long range interaction from/to disk [ Write | Read | None ] -interface: ezfio,provider,ocaml -default: None - - -[disk_access_mo_integrals_erf] -type: Disk_access -doc: Read/Write MO integrals with the long range interaction from/to disk [ Write | Read | None ] -interface: ezfio,provider,ocaml -default: None - -[ao_integrals_threshold] -type: Threshold -doc: If || < ao_integrals_threshold then is zero -interface: ezfio,provider,ocaml -default: 1.e-15 -ezfio_name: threshold_ao - -[mo_integrals_threshold] -type: Threshold -doc: If || < ao_integrals_threshold then is zero -interface: ezfio,provider,ocaml -default: 1.e-15 -ezfio_name: threshold_mo - -[mu_erf] -type: double precision -doc: cutting of the interaction in the range separated model -interface: ezfio,provider,ocaml -default: 0.5 -ezfio_name: mu_erf - diff --git a/plugins/Integrals_erf/NEEDED_CHILDREN_MODULES b/plugins/Integrals_erf/NEEDED_CHILDREN_MODULES deleted file mode 100644 index 8361b2eb..00000000 --- a/plugins/Integrals_erf/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ -Pseudo Bitmask ZMQ Integrals_Bielec diff --git a/plugins/Integrals_erf/ao_bi_integrals_erf.irp.f b/plugins/Integrals_erf/ao_bi_integrals_erf.irp.f deleted file mode 100644 index 2b4b2fad..00000000 --- a/plugins/Integrals_erf/ao_bi_integrals_erf.irp.f +++ /dev/null @@ -1,570 +0,0 @@ -double precision function ao_bielec_integral_erf(i,j,k,l) - implicit none - BEGIN_DOC - ! integral of the AO basis or (ij|kl) - ! i(r1) j(r1) 1/r12 k(r2) l(r2) - END_DOC - - integer,intent(in) :: i,j,k,l - integer :: p,q,r,s - double precision :: I_center(3),J_center(3),K_center(3),L_center(3) - integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3) - double precision :: integral - include 'Utils/constants.include.F' - double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp - double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq - integer :: iorder_p(3), iorder_q(3) - double precision :: ao_bielec_integral_schwartz_accel_erf - - if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then - ao_bielec_integral_erf = ao_bielec_integral_schwartz_accel_erf(i,j,k,l) - return - endif - - dim1 = n_pt_max_integrals - - num_i = ao_nucl(i) - num_j = ao_nucl(j) - num_k = ao_nucl(k) - num_l = ao_nucl(l) - ao_bielec_integral_erf = 0.d0 - - if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then - do p = 1, 3 - I_power(p) = ao_power(i,p) - J_power(p) = ao_power(j,p) - K_power(p) = ao_power(k,p) - L_power(p) = ao_power(l,p) - I_center(p) = nucl_coord(num_i,p) - J_center(p) = nucl_coord(num_j,p) - K_center(p) = nucl_coord(num_k,p) - L_center(p) = nucl_coord(num_l,p) - enddo - - double precision :: coef1, coef2, coef3, coef4 - double precision :: p_inv,q_inv - double precision :: general_primitive_integral_erf - - do p = 1, ao_prim_num(i) - coef1 = ao_coef_normalized_ordered_transp(p,i) - do q = 1, ao_prim_num(j) - coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) - call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,& - ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), & - I_power,J_power,I_center,J_center,dim1) - p_inv = 1.d0/pp - do r = 1, ao_prim_num(k) - coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) - do s = 1, ao_prim_num(l) - coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) - call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& - ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & - K_power,L_power,K_center,L_center,dim1) - q_inv = 1.d0/qq - integral = general_primitive_integral_erf(dim1, & - P_new,P_center,fact_p,pp,p_inv,iorder_p, & - Q_new,Q_center,fact_q,qq,q_inv,iorder_q) - ao_bielec_integral_erf = ao_bielec_integral_erf + coef4 * integral - enddo ! s - enddo ! r - enddo ! q - enddo ! p - - else - - do p = 1, 3 - I_power(p) = ao_power(i,p) - J_power(p) = ao_power(j,p) - K_power(p) = ao_power(k,p) - L_power(p) = ao_power(l,p) - enddo - double precision :: ERI_erf - - do p = 1, ao_prim_num(i) - coef1 = ao_coef_normalized_ordered_transp(p,i) - do q = 1, ao_prim_num(j) - coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) - do r = 1, ao_prim_num(k) - coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) - do s = 1, ao_prim_num(l) - coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) - integral = ERI_erf( & - ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& - I_power(1),J_power(1),K_power(1),L_power(1), & - I_power(2),J_power(2),K_power(2),L_power(2), & - I_power(3),J_power(3),K_power(3),L_power(3)) - ao_bielec_integral_erf = ao_bielec_integral_erf + coef4 * integral - enddo ! s - enddo ! r - enddo ! q - enddo ! p - - endif - -end - -double precision function ao_bielec_integral_schwartz_accel_erf(i,j,k,l) - implicit none - BEGIN_DOC - ! integral of the AO basis or (ij|kl) - ! i(r1) j(r1) 1/r12 k(r2) l(r2) - END_DOC - integer,intent(in) :: i,j,k,l - integer :: p,q,r,s - double precision :: I_center(3),J_center(3),K_center(3),L_center(3) - integer :: num_i,num_j,num_k,num_l,dim1,I_power(3),J_power(3),K_power(3),L_power(3) - double precision :: integral - include 'Utils/constants.include.F' - double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp - double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq - integer :: iorder_p(3), iorder_q(3) - double precision, allocatable :: schwartz_kl(:,:) - double precision :: schwartz_ij - - dim1 = n_pt_max_integrals - - num_i = ao_nucl(i) - num_j = ao_nucl(j) - num_k = ao_nucl(k) - num_l = ao_nucl(l) - ao_bielec_integral_schwartz_accel_erf = 0.d0 - double precision :: thr - thr = ao_integrals_threshold*ao_integrals_threshold - - allocate(schwartz_kl(0:ao_prim_num(l),0:ao_prim_num(k))) - - - if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then - do p = 1, 3 - I_power(p) = ao_power(i,p) - J_power(p) = ao_power(j,p) - K_power(p) = ao_power(k,p) - L_power(p) = ao_power(l,p) - I_center(p) = nucl_coord(num_i,p) - J_center(p) = nucl_coord(num_j,p) - K_center(p) = nucl_coord(num_k,p) - L_center(p) = nucl_coord(num_l,p) - enddo - - schwartz_kl(0,0) = 0.d0 - do r = 1, ao_prim_num(k) - coef1 = ao_coef_normalized_ordered_transp(r,k)*ao_coef_normalized_ordered_transp(r,k) - schwartz_kl(0,r) = 0.d0 - do s = 1, ao_prim_num(l) - coef2 = coef1 * ao_coef_normalized_ordered_transp(s,l) * ao_coef_normalized_ordered_transp(s,l) - call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& - ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & - K_power,L_power,K_center,L_center,dim1) - q_inv = 1.d0/qq - schwartz_kl(s,r) = general_primitive_integral_erf(dim1, & - Q_new,Q_center,fact_q,qq,q_inv,iorder_q, & - Q_new,Q_center,fact_q,qq,q_inv,iorder_q) & - * coef2 - schwartz_kl(0,r) = max(schwartz_kl(0,r),schwartz_kl(s,r)) - enddo - schwartz_kl(0,0) = max(schwartz_kl(0,r),schwartz_kl(0,0)) - enddo - - do p = 1, ao_prim_num(i) - double precision :: coef1 - coef1 = ao_coef_normalized_ordered_transp(p,i) - do q = 1, ao_prim_num(j) - double precision :: coef2 - coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) - double precision :: p_inv,q_inv - call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,& - ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), & - I_power,J_power,I_center,J_center,dim1) - p_inv = 1.d0/pp - schwartz_ij = general_primitive_integral_erf(dim1, & - P_new,P_center,fact_p,pp,p_inv,iorder_p, & - P_new,P_center,fact_p,pp,p_inv,iorder_p) * & - coef2*coef2 - if (schwartz_kl(0,0)*schwartz_ij < thr) then - cycle - endif - do r = 1, ao_prim_num(k) - if (schwartz_kl(0,r)*schwartz_ij < thr) then - cycle - endif - double precision :: coef3 - coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) - do s = 1, ao_prim_num(l) - double precision :: coef4 - if (schwartz_kl(s,r)*schwartz_ij < thr) then - cycle - endif - coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) - double precision :: general_primitive_integral_erf - call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& - ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & - K_power,L_power,K_center,L_center,dim1) - q_inv = 1.d0/qq - integral = general_primitive_integral_erf(dim1, & - P_new,P_center,fact_p,pp,p_inv,iorder_p, & - Q_new,Q_center,fact_q,qq,q_inv,iorder_q) - ao_bielec_integral_schwartz_accel_erf = ao_bielec_integral_schwartz_accel_erf + coef4 * integral - enddo ! s - enddo ! r - enddo ! q - enddo ! p - - else - - do p = 1, 3 - I_power(p) = ao_power(i,p) - J_power(p) = ao_power(j,p) - K_power(p) = ao_power(k,p) - L_power(p) = ao_power(l,p) - enddo - double precision :: ERI_erf - - schwartz_kl(0,0) = 0.d0 - do r = 1, ao_prim_num(k) - coef1 = ao_coef_normalized_ordered_transp(r,k)*ao_coef_normalized_ordered_transp(r,k) - schwartz_kl(0,r) = 0.d0 - do s = 1, ao_prim_num(l) - coef2 = coef1*ao_coef_normalized_ordered_transp(s,l)*ao_coef_normalized_ordered_transp(s,l) - schwartz_kl(s,r) = ERI_erf( & - ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& - K_power(1),L_power(1),K_power(1),L_power(1), & - K_power(2),L_power(2),K_power(2),L_power(2), & - K_power(3),L_power(3),K_power(3),L_power(3)) * & - coef2 - schwartz_kl(0,r) = max(schwartz_kl(0,r),schwartz_kl(s,r)) - enddo - schwartz_kl(0,0) = max(schwartz_kl(0,r),schwartz_kl(0,0)) - enddo - - do p = 1, ao_prim_num(i) - coef1 = ao_coef_normalized_ordered_transp(p,i) - do q = 1, ao_prim_num(j) - coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) - schwartz_ij = ERI_erf( & - ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),& - I_power(1),J_power(1),I_power(1),J_power(1), & - I_power(2),J_power(2),I_power(2),J_power(2), & - I_power(3),J_power(3),I_power(3),J_power(3))*coef2*coef2 - if (schwartz_kl(0,0)*schwartz_ij < thr) then - cycle - endif - do r = 1, ao_prim_num(k) - if (schwartz_kl(0,r)*schwartz_ij < thr) then - cycle - endif - coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) - do s = 1, ao_prim_num(l) - if (schwartz_kl(s,r)*schwartz_ij < thr) then - cycle - endif - coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) - integral = ERI_erf( & - ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& - I_power(1),J_power(1),K_power(1),L_power(1), & - I_power(2),J_power(2),K_power(2),L_power(2), & - I_power(3),J_power(3),K_power(3),L_power(3)) - ao_bielec_integral_schwartz_accel_erf = ao_bielec_integral_schwartz_accel_erf + coef4 * integral - enddo ! s - enddo ! r - enddo ! q - enddo ! p - - endif - deallocate (schwartz_kl) - -end - - -subroutine compute_ao_bielec_integrals_erf(j,k,l,sze,buffer_value) - implicit none - use map_module - - BEGIN_DOC - ! Compute AO 1/r12 integrals for all i and fixed j,k,l - END_DOC - - include 'Utils/constants.include.F' - integer, intent(in) :: j,k,l,sze - real(integral_kind), intent(out) :: buffer_value(sze) - double precision :: ao_bielec_integral_erf - - integer :: i - - if (ao_overlap_abs(j,l) < thresh) then - buffer_value = 0._integral_kind - return - endif - if (ao_bielec_integral_erf_schwartz(j,l) < thresh ) then - buffer_value = 0._integral_kind - return - endif - - do i = 1, ao_num - if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then - buffer_value(i) = 0._integral_kind - cycle - endif - if (ao_bielec_integral_erf_schwartz(i,k)*ao_bielec_integral_erf_schwartz(j,l) < thresh ) then - buffer_value(i) = 0._integral_kind - cycle - endif - !DIR$ FORCEINLINE - buffer_value(i) = ao_bielec_integral_erf(i,k,j,l) - enddo - -end - -double precision function general_primitive_integral_erf(dim, & - P_new,P_center,fact_p,p,p_inv,iorder_p, & - Q_new,Q_center,fact_q,q,q_inv,iorder_q) - implicit none - BEGIN_DOC - ! Computes the integral where p,q,r,s are Gaussian primitives - END_DOC - integer,intent(in) :: dim - include 'Utils/constants.include.F' - double precision, intent(in) :: P_new(0:max_dim,3),P_center(3),fact_p,p,p_inv - double precision, intent(in) :: Q_new(0:max_dim,3),Q_center(3),fact_q,q,q_inv - integer, intent(in) :: iorder_p(3) - integer, intent(in) :: iorder_q(3) - - double precision :: r_cut,gama_r_cut,rho,dist - double precision :: dx(0:max_dim),Ix_pol(0:max_dim),dy(0:max_dim),Iy_pol(0:max_dim),dz(0:max_dim),Iz_pol(0:max_dim) - integer :: n_Ix,n_Iy,n_Iz,nx,ny,nz - double precision :: bla - integer :: ix,iy,iz,jx,jy,jz,i - double precision :: a,b,c,d,e,f,accu,pq,const - double precision :: pq_inv, p10_1, p10_2, p01_1, p01_2,pq_inv_2 - integer :: n_pt_tmp,n_pt_out, iorder - double precision :: d1(0:max_dim),d_poly(0:max_dim),rint,d1_screened(0:max_dim) - - general_primitive_integral_erf = 0.d0 - - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: dx,Ix_pol,dy,Iy_pol,dz,Iz_pol - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: d1, d_poly - - ! Gaussian Product - ! ---------------- - double precision :: p_plus_q - p_plus_q = (p+q) * ((p*q)/(p+q) + mu_erf*mu_erf)/(mu_erf*mu_erf) - pq = p_inv*0.5d0*q_inv - - pq_inv = 0.5d0/p_plus_q - p10_1 = q*pq ! 1/(2p) - p01_1 = p*pq ! 1/(2q) - pq_inv_2 = pq_inv+pq_inv - p10_2 = pq_inv_2 * p10_1*q !0.5d0*q/(pq + p*p) - p01_2 = pq_inv_2 * p01_1*p !0.5d0*p/(q*q + pq) - - - accu = 0.d0 - iorder = iorder_p(1)+iorder_q(1)+iorder_p(1)+iorder_q(1) - !DIR$ VECTOR ALIGNED - do ix=0,iorder - Ix_pol(ix) = 0.d0 - enddo - n_Ix = 0 - do ix = 0, iorder_p(1) - if (abs(P_new(ix,1)) < thresh) cycle - a = P_new(ix,1) - do jx = 0, iorder_q(1) - d = a*Q_new(jx,1) - if (abs(d) < thresh) cycle - !DEC$ FORCEINLINE - call give_polynom_mult_center_x(P_center(1),Q_center(1),ix,jx,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dx,nx) - !DEC$ FORCEINLINE - call add_poly_multiply(dx,nx,d,Ix_pol,n_Ix) - enddo - enddo - if (n_Ix == -1) then - return - endif - iorder = iorder_p(2)+iorder_q(2)+iorder_p(2)+iorder_q(2) - !DIR$ VECTOR ALIGNED - do ix=0, iorder - Iy_pol(ix) = 0.d0 - enddo - n_Iy = 0 - do iy = 0, iorder_p(2) - if (abs(P_new(iy,2)) > thresh) then - b = P_new(iy,2) - do jy = 0, iorder_q(2) - e = b*Q_new(jy,2) - if (abs(e) < thresh) cycle - !DEC$ FORCEINLINE - call give_polynom_mult_center_x(P_center(2),Q_center(2),iy,jy,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dy,ny) - !DEC$ FORCEINLINE - call add_poly_multiply(dy,ny,e,Iy_pol,n_Iy) - enddo - endif - enddo - if (n_Iy == -1) then - return - endif - - iorder = iorder_p(3)+iorder_q(3)+iorder_p(3)+iorder_q(3) - do ix=0,iorder - Iz_pol(ix) = 0.d0 - enddo - n_Iz = 0 - do iz = 0, iorder_p(3) - if (abs(P_new(iz,3)) > thresh) then - c = P_new(iz,3) - do jz = 0, iorder_q(3) - f = c*Q_new(jz,3) - if (abs(f) < thresh) cycle - !DEC$ FORCEINLINE - call give_polynom_mult_center_x(P_center(3),Q_center(3),iz,jz,p,q,iorder,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,dz,nz) - !DEC$ FORCEINLINE - call add_poly_multiply(dz,nz,f,Iz_pol,n_Iz) - enddo - endif - enddo - if (n_Iz == -1) then - return - endif - - rho = p*q *pq_inv_2 ! le rho qui va bien - dist = (P_center(1) - Q_center(1))*(P_center(1) - Q_center(1)) + & - (P_center(2) - Q_center(2))*(P_center(2) - Q_center(2)) + & - (P_center(3) - Q_center(3))*(P_center(3) - Q_center(3)) - const = dist*rho - - n_pt_tmp = n_Ix+n_Iy - do i=0,n_pt_tmp - d_poly(i)=0.d0 - enddo - - !DEC$ FORCEINLINE - call multiply_poly(Ix_pol,n_Ix,Iy_pol,n_Iy,d_poly,n_pt_tmp) - if (n_pt_tmp == -1) then - return - endif - n_pt_out = n_pt_tmp+n_Iz - do i=0,n_pt_out - d1(i)=0.d0 - enddo - - !DEC$ FORCEINLINE - call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out) - double precision :: rint_sum - accu = accu + rint_sum(n_pt_out,const,d1) - - ! change p+q in dsqrt - general_primitive_integral_erf = fact_p * fact_q * accu *pi_5_2*p_inv*q_inv/dsqrt(p_plus_q) -end - - -double precision function ERI_erf(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z) - implicit none - BEGIN_DOC - ! ATOMIC PRIMTIVE bielectronic integral between the 4 primitives :: - ! primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) - ! primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) - ! primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) - ! primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2) - END_DOC - double precision, intent(in) :: delta,gama,alpha,beta - integer, intent(in) :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z - integer :: a_x_2,b_x_2,c_x_2,d_x_2,a_y_2,b_y_2,c_y_2,d_y_2,a_z_2,b_z_2,c_z_2,d_z_2 - integer :: i,j,k,l,n_pt - integer :: n_pt_sup - double precision :: p,q,denom,coeff - double precision :: I_f - integer :: nx,ny,nz - include 'Utils/constants.include.F' - nx = a_x+b_x+c_x+d_x - if(iand(nx,1) == 1) then - ERI_erf = 0.d0 - return - endif - - ny = a_y+b_y+c_y+d_y - if(iand(ny,1) == 1) then - ERI_erf = 0.d0 - return - endif - - nz = a_z+b_z+c_z+d_z - if(iand(nz,1) == 1) then - ERI_erf = 0.d0 - return - endif - - ASSERT (alpha >= 0.d0) - ASSERT (beta >= 0.d0) - ASSERT (delta >= 0.d0) - ASSERT (gama >= 0.d0) - p = alpha + beta - q = delta + gama - double precision :: p_plus_q - p_plus_q = (p+q) * ((p*q)/(p+q) + mu_erf*mu_erf)/(mu_erf*mu_erf) - ASSERT (p+q >= 0.d0) - n_pt = ishft( nx+ny+nz,1 ) - - coeff = pi_5_2 / (p * q * dsqrt(p_plus_q)) - if (n_pt == 0) then - ERI_erf = coeff - return - endif - - call integrale_new(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt) - - ERI_erf = I_f * coeff -end - - - - -subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value) - implicit none - use map_module - BEGIN_DOC - ! Parallel client for AO integrals - END_DOC - - integer, intent(in) :: j,l - integer,intent(out) :: n_integrals - integer(key_kind),intent(out) :: buffer_i(ao_num*ao_num) - real(integral_kind),intent(out) :: buffer_value(ao_num*ao_num) - - integer :: i,k - double precision :: ao_bielec_integral_erf,cpu_1,cpu_2, wall_1, wall_2 - double precision :: integral, wall_0 - double precision :: thr - integer :: kk, m, j1, i1 - - thr = ao_integrals_threshold - - n_integrals = 0 - - j1 = j+ishft(l*l-l,-1) - do k = 1, ao_num ! r1 - i1 = ishft(k*k-k,-1) - if (i1 > j1) then - exit - endif - do i = 1, k - i1 += 1 - if (i1 > j1) then - exit - endif - if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then - cycle - endif - if (ao_bielec_integral_erf_schwartz(i,k)*ao_bielec_integral_erf_schwartz(j,l) < thr ) then - cycle - endif - !DIR$ FORCEINLINE - integral = ao_bielec_integral_erf(i,k,j,l) ! i,k : r1 j,l : r2 - if (abs(integral) < thr) then - cycle - endif - n_integrals += 1 - !DIR$ FORCEINLINE - call bielec_integrals_index(i,j,k,l,buffer_i(n_integrals)) - buffer_value(n_integrals) = integral - enddo - enddo - -end diff --git a/plugins/Integrals_erf/ao_bielec_integrals_erf_in_map_slave.irp.f b/plugins/Integrals_erf/ao_bielec_integrals_erf_in_map_slave.irp.f deleted file mode 100644 index 36f0e492..00000000 --- a/plugins/Integrals_erf/ao_bielec_integrals_erf_in_map_slave.irp.f +++ /dev/null @@ -1,175 +0,0 @@ -subroutine ao_bielec_integrals_erf_in_map_slave_tcp(i) - implicit none - integer, intent(in) :: i - BEGIN_DOC -! Computes a buffer of integrals. i is the ID of the current thread. - END_DOC - call ao_bielec_integrals_erf_in_map_slave(0,i) -end - - -subroutine ao_bielec_integrals_erf_in_map_slave_inproc(i) - implicit none - integer, intent(in) :: i - BEGIN_DOC -! Computes a buffer of integrals. i is the ID of the current thread. - END_DOC - call ao_bielec_integrals_erf_in_map_slave(1,i) -end - - - -subroutine ao_bielec_integrals_erf_in_map_slave(thread,iproc) - use map_module - use f77_zmq - implicit none - BEGIN_DOC -! Computes a buffer of integrals - END_DOC - - integer, intent(in) :: thread, iproc - - integer :: j,l,n_integrals - integer :: rc - real(integral_kind), allocatable :: buffer_value(:) - integer(key_kind), allocatable :: buffer_i(:) - - integer :: worker_id, task_id - character*(512) :: task - - integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - - integer(ZMQ_PTR), external :: new_zmq_push_socket - integer(ZMQ_PTR) :: zmq_socket_push - - character*(64) :: state - - zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - zmq_socket_push = new_zmq_push_socket(thread) - - allocate ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) ) - - call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) - - do - call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) - if (task_id == 0) exit - read(task,*) j, l - call compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value) - call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) - call push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, task_id) - enddo - - - call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) - deallocate( buffer_i, buffer_value ) - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - call end_zmq_push_socket(zmq_socket_push,thread) - -end - - -subroutine ao_bielec_integrals_erf_in_map_collector - use map_module - use f77_zmq - implicit none - BEGIN_DOC -! Collects results from the AO integral calculation - END_DOC - - integer :: j,l,n_integrals - integer :: rc - - real(integral_kind), allocatable :: buffer_value(:) - integer(key_kind), allocatable :: buffer_i(:) - - integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - - integer(ZMQ_PTR), external :: new_zmq_pull_socket - integer(ZMQ_PTR) :: zmq_socket_pull - - integer*8 :: control, accu - integer :: task_id, more, sze - - zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - zmq_socket_pull = new_zmq_pull_socket() - - sze = ao_num*ao_num - allocate ( buffer_i(sze), buffer_value(sze) ) - - accu = 0_8 - more = 1 - do while (more == 1) - - rc = f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0) - if (rc == -1) then - n_integrals = 0 - return - endif - if (rc /= 4) then - print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)' - stop 'error' - endif - - if (n_integrals >= 0) then - - if (n_integrals > sze) then - deallocate (buffer_value, buffer_i) - sze = n_integrals - allocate (buffer_value(sze), buffer_i(sze)) - endif - - rc = f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0) - if (rc /= key_kind*n_integrals) then - print *, rc, key_kind, n_integrals - print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)' - stop 'error' - endif - - rc = f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0) - if (rc /= integral_kind*n_integrals) then - print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)' - stop 'error' - endif - - rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) - -! Activate if zmq_socket_pull is a REP - rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) - if (rc /= 4) then - print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...' - stop 'error' - endif - - - call insert_into_ao_integrals_erf_map(n_integrals,buffer_i,buffer_value) - accu += n_integrals - if (task_id /= 0) then - call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) - endif - endif - - enddo - - deallocate( buffer_i, buffer_value ) - - integer (map_size_kind) :: get_ao_erf_map_size - control = get_ao_erf_map_size(ao_integrals_erf_map) - - if (control /= accu) then - print *, '' - print *, irp_here - print *, 'Control : ', control - print *, 'Accu : ', accu - print *, 'Some integrals were lost during the parallel computation.' - print *, 'Try to reduce the number of threads.' - stop - endif - - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - call end_zmq_pull_socket(zmq_socket_pull) - -end - diff --git a/plugins/Integrals_erf/integrals_3_index_erf.irp.f b/plugins/Integrals_erf/integrals_3_index_erf.irp.f deleted file mode 100644 index d9b1e9f7..00000000 --- a/plugins/Integrals_erf/integrals_3_index_erf.irp.f +++ /dev/null @@ -1,22 +0,0 @@ - BEGIN_PROVIDER [double precision, big_array_coulomb_integrals_erf, (mo_tot_num_align,mo_tot_num, mo_tot_num)] -&BEGIN_PROVIDER [double precision, big_array_exchange_integrals_erf,(mo_tot_num_align,mo_tot_num, mo_tot_num)] - implicit none - integer :: i,j,k,l - double precision :: get_mo_bielec_integral_erf - double precision :: integral - - do k = 1, mo_tot_num - do i = 1, mo_tot_num - do j = 1, mo_tot_num - l = j - integral = get_mo_bielec_integral_erf(i,j,k,l,mo_integrals_erf_map) - big_array_coulomb_integrals_erf(j,i,k) = integral - l = j - integral = get_mo_bielec_integral_erf(i,j,l,k,mo_integrals_erf_map) - big_array_exchange_integrals_erf(j,i,k) = integral - enddo - enddo - enddo - - -END_PROVIDER diff --git a/plugins/Integrals_erf/map_integrals_erf.irp.f b/plugins/Integrals_erf/map_integrals_erf.irp.f deleted file mode 100644 index ecf72282..00000000 --- a/plugins/Integrals_erf/map_integrals_erf.irp.f +++ /dev/null @@ -1,626 +0,0 @@ -use map_module - -!! AO Map -!! ====== - -BEGIN_PROVIDER [ type(map_type), ao_integrals_erf_map ] - implicit none - BEGIN_DOC - ! AO integrals - END_DOC - integer(key_kind) :: key_max - integer(map_size_kind) :: sze - call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max) - sze = key_max - call map_init(ao_integrals_erf_map,sze) - print*, 'AO map initialized : ', sze -END_PROVIDER - - BEGIN_PROVIDER [ integer, ao_integrals_erf_cache_min ] -&BEGIN_PROVIDER [ integer, ao_integrals_erf_cache_max ] - implicit none - BEGIN_DOC - ! Min and max values of the AOs for which the integrals are in the cache - END_DOC - ao_integrals_erf_cache_min = max(1,ao_num - 63) - ao_integrals_erf_cache_max = ao_num - -END_PROVIDER - -BEGIN_PROVIDER [ double precision, ao_integrals_erf_cache, (0:64*64*64*64) ] - use map_module - implicit none - BEGIN_DOC - ! Cache of AO integrals for fast access - END_DOC - PROVIDE ao_bielec_integrals_erf_in_map - integer :: i,j,k,l,ii - integer(key_kind) :: idx - real(integral_kind) :: integral - !$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral) - do l=ao_integrals_erf_cache_min,ao_integrals_erf_cache_max - do k=ao_integrals_erf_cache_min,ao_integrals_erf_cache_max - do j=ao_integrals_erf_cache_min,ao_integrals_erf_cache_max - do i=ao_integrals_erf_cache_min,ao_integrals_erf_cache_max - !DIR$ FORCEINLINE - call bielec_integrals_index(i,j,k,l,idx) - !DIR$ FORCEINLINE - call map_get(ao_integrals_erf_map,idx,integral) - ii = l-ao_integrals_erf_cache_min - ii = ior( ishft(ii,6), k-ao_integrals_erf_cache_min) - ii = ior( ishft(ii,6), j-ao_integrals_erf_cache_min) - ii = ior( ishft(ii,6), i-ao_integrals_erf_cache_min) - ao_integrals_erf_cache(ii) = integral - enddo - enddo - enddo - enddo - !$OMP END PARALLEL DO - -END_PROVIDER - - -double precision function get_ao_bielec_integral_erf(i,j,k,l,map) result(result) - use map_module - implicit none - BEGIN_DOC - ! Gets one AO bi-electronic integral from the AO map - END_DOC - integer, intent(in) :: i,j,k,l - integer(key_kind) :: idx - type(map_type), intent(inout) :: map - integer :: ii - real(integral_kind) :: tmp - PROVIDE ao_bielec_integrals_erf_in_map ao_integrals_erf_cache ao_integrals_erf_cache_min - !DIR$ FORCEINLINE - if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then - tmp = 0.d0 - else if (ao_bielec_integral_erf_schwartz(i,k)*ao_bielec_integral_erf_schwartz(j,l) < ao_integrals_threshold) then - tmp = 0.d0 - else - ii = l-ao_integrals_erf_cache_min - ii = ior(ii, k-ao_integrals_erf_cache_min) - ii = ior(ii, j-ao_integrals_erf_cache_min) - ii = ior(ii, i-ao_integrals_erf_cache_min) - if (iand(ii, -64) /= 0) then - !DIR$ FORCEINLINE - call bielec_integrals_index(i,j,k,l,idx) - !DIR$ FORCEINLINE - call map_get(map,idx,tmp) - tmp = tmp - else - ii = l-ao_integrals_erf_cache_min - ii = ior( ishft(ii,6), k-ao_integrals_erf_cache_min) - ii = ior( ishft(ii,6), j-ao_integrals_erf_cache_min) - ii = ior( ishft(ii,6), i-ao_integrals_erf_cache_min) - tmp = ao_integrals_erf_cache(ii) - endif - endif - result = tmp -end - - -subroutine get_ao_bielec_integrals_erf(j,k,l,sze,out_val) - use map_module - BEGIN_DOC - ! Gets multiple AO bi-electronic integral from the AO map . - ! All i are retrieved for j,k,l fixed. - END_DOC - implicit none - integer, intent(in) :: j,k,l, sze - real(integral_kind), intent(out) :: out_val(sze) - - integer :: i - integer(key_kind) :: hash - double precision :: thresh - PROVIDE ao_bielec_integrals_erf_in_map ao_integrals_erf_map - thresh = ao_integrals_threshold - - if (ao_overlap_abs(j,l) < thresh) then - out_val = 0.d0 - return - endif - - double precision :: get_ao_bielec_integral_erf - do i=1,sze - out_val(i) = get_ao_bielec_integral_erf(i,j,k,l,ao_integrals_erf_map) - enddo - -end - -subroutine get_ao_bielec_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int) - use map_module - implicit none - BEGIN_DOC - ! Gets multiple AO bi-electronic integral from the AO map . - ! All non-zero i are retrieved for j,k,l fixed. - END_DOC - integer, intent(in) :: j,k,l, sze - real(integral_kind), intent(out) :: out_val(sze) - integer, intent(out) :: out_val_index(sze),non_zero_int - - integer :: i - integer(key_kind) :: hash - double precision :: thresh,tmp - PROVIDE ao_bielec_integrals_erf_in_map - thresh = ao_integrals_threshold - - non_zero_int = 0 - if (ao_overlap_abs(j,l) < thresh) then - out_val = 0.d0 - return - endif - - non_zero_int = 0 - do i=1,sze - integer, external :: ao_l4 - double precision, external :: ao_bielec_integral_erf - !DIR$ FORCEINLINE - if (ao_bielec_integral_erf_schwartz(i,k)*ao_bielec_integral_erf_schwartz(j,l) < thresh) then - cycle - endif - call bielec_integrals_index(i,j,k,l,hash) - call map_get(ao_integrals_erf_map, hash,tmp) - if (dabs(tmp) < thresh ) cycle - non_zero_int = non_zero_int+1 - out_val_index(non_zero_int) = i - out_val(non_zero_int) = tmp - enddo - -end - - -function get_ao_erf_map_size() - implicit none - integer (map_size_kind) :: get_ao_erf_map_size - BEGIN_DOC - ! Returns the number of elements in the AO map - END_DOC - get_ao_erf_map_size = ao_integrals_erf_map % n_elements -end - -subroutine clear_ao_erf_map - implicit none - BEGIN_DOC - ! Frees the memory of the AO map - END_DOC - call map_deinit(ao_integrals_erf_map) - FREE ao_integrals_erf_map -end - - - -BEGIN_TEMPLATE - -subroutine dump_$ao_integrals(filename) - use map_module - implicit none - BEGIN_DOC - ! Save to disk the $ao integrals - END_DOC - character*(*), intent(in) :: filename - integer(cache_key_kind), pointer :: key(:) - real(integral_kind), pointer :: val(:) - integer*8 :: i,j, n - call ezfio_set_work_empty(.False.) - open(unit=66,file=filename,FORM='unformatted') - write(66) integral_kind, key_kind - write(66) $ao_integrals_map%sorted, $ao_integrals_map%map_size, & - $ao_integrals_map%n_elements - do i=0_8,$ao_integrals_map%map_size - write(66) $ao_integrals_map%map(i)%sorted, $ao_integrals_map%map(i)%map_size,& - $ao_integrals_map%map(i)%n_elements - enddo - do i=0_8,$ao_integrals_map%map_size - key => $ao_integrals_map%map(i)%key - val => $ao_integrals_map%map(i)%value - n = $ao_integrals_map%map(i)%n_elements - write(66) (key(j), j=1,n), (val(j), j=1,n) - enddo - close(66) - -end - -IRP_IF COARRAY -subroutine communicate_$ao_integrals() - use map_module - implicit none - BEGIN_DOC - ! Communicate the $ao integrals with co-array - END_DOC - integer(cache_key_kind), pointer :: key(:) - real(integral_kind), pointer :: val(:) - integer*8 :: i,j, k, nmax - integer*8, save :: n[*] - integer :: copy_n - - real(integral_kind), allocatable :: buffer_val(:)[:] - integer(cache_key_kind), allocatable :: buffer_key(:)[:] - real(integral_kind), allocatable :: copy_val(:) - integer(key_kind), allocatable :: copy_key(:) - - n = 0_8 - do i=0_8,$ao_integrals_map%map_size - n = max(n,$ao_integrals_map%map(i)%n_elements) - enddo - sync all - nmax = 0_8 - do j=1,num_images() - nmax = max(nmax,n[j]) - enddo - allocate( buffer_key(nmax)[*], buffer_val(nmax)[*]) - allocate( copy_key(nmax), copy_val(nmax)) - do i=0_8,$ao_integrals_map%map_size - key => $ao_integrals_map%map(i)%key - val => $ao_integrals_map%map(i)%value - n = $ao_integrals_map%map(i)%n_elements - do j=1,n - buffer_key(j) = key(j) - buffer_val(j) = val(j) - enddo - sync all - do j=1,num_images() - if (j /= this_image()) then - copy_n = n[j] - do k=1,copy_n - copy_val(k) = buffer_val(k)[j] - copy_key(k) = buffer_key(k)[j] - copy_key(k) = copy_key(k)+ishft(i,-map_shift) - enddo - call map_append($ao_integrals_map, copy_key, copy_val, copy_n ) - endif - enddo - sync all - enddo - deallocate( buffer_key, buffer_val, copy_val, copy_key) - -end -IRP_ENDIF - - -integer function load_$ao_integrals(filename) - implicit none - BEGIN_DOC - ! Read from disk the $ao integrals - END_DOC - character*(*), intent(in) :: filename - integer*8 :: i - integer(cache_key_kind), pointer :: key(:) - real(integral_kind), pointer :: val(:) - integer :: iknd, kknd - integer*8 :: n, j - load_$ao_integrals = 1 - open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN') - read(66,err=98,end=98) iknd, kknd - if (iknd /= integral_kind) then - print *, 'Wrong integrals kind in file :', iknd - stop 1 - endif - if (kknd /= key_kind) then - print *, 'Wrong key kind in file :', kknd - stop 1 - endif - read(66,err=98,end=98) $ao_integrals_map%sorted, $ao_integrals_map%map_size,& - $ao_integrals_map%n_elements - do i=0_8, $ao_integrals_map%map_size - read(66,err=99,end=99) $ao_integrals_map%map(i)%sorted, & - $ao_integrals_map%map(i)%map_size, $ao_integrals_map%map(i)%n_elements - call cache_map_reallocate($ao_integrals_map%map(i),$ao_integrals_map%map(i)%map_size) - enddo - do i=0_8, $ao_integrals_map%map_size - key => $ao_integrals_map%map(i)%key - val => $ao_integrals_map%map(i)%value - n = $ao_integrals_map%map(i)%n_elements - read(66,err=99,end=99) (key(j), j=1,n), (val(j), j=1,n) - enddo - call map_sort($ao_integrals_map) - load_$ao_integrals = 0 - return - 99 continue - call map_deinit($ao_integrals_map) - 98 continue - stop 'Problem reading $ao_integrals_map file in work/' - -end - -SUBST [ ao_integrals_map, ao_integrals, ao_num ] -ao_integrals_erf_map ; ao_integrals_erf ; ao_num ;; -mo_integrals_erf_map ; mo_integrals_erf ; mo_tot_num;; -END_TEMPLATE - - - - -BEGIN_PROVIDER [ type(map_type), mo_integrals_erf_map ] - implicit none - BEGIN_DOC - ! MO integrals - END_DOC - integer(key_kind) :: key_max - integer(map_size_kind) :: sze - call bielec_integrals_index(mo_tot_num,mo_tot_num,mo_tot_num,mo_tot_num,key_max) - sze = key_max - call map_init(mo_integrals_erf_map,sze) - print*, 'MO map initialized' -END_PROVIDER - -subroutine insert_into_ao_integrals_erf_map(n_integrals,buffer_i, buffer_values) - use map_module - implicit none - BEGIN_DOC - ! Create new entry into AO map - END_DOC - - integer, intent(in) :: n_integrals - integer(key_kind), intent(inout) :: buffer_i(n_integrals) - real(integral_kind), intent(inout) :: buffer_values(n_integrals) - - call map_append(ao_integrals_erf_map, buffer_i, buffer_values, n_integrals) -end - -subroutine insert_into_mo_integrals_erf_map(n_integrals, & - buffer_i, buffer_values, thr) - use map_module - implicit none - - BEGIN_DOC - ! Create new entry into MO map, or accumulate in an existing entry - END_DOC - - integer, intent(in) :: n_integrals - integer(key_kind), intent(inout) :: buffer_i(n_integrals) - real(integral_kind), intent(inout) :: buffer_values(n_integrals) - real(integral_kind), intent(in) :: thr - call map_update(mo_integrals_erf_map, buffer_i, buffer_values, n_integrals, thr) -end - - BEGIN_PROVIDER [ integer, mo_integrals_erf_cache_min ] -&BEGIN_PROVIDER [ integer, mo_integrals_erf_cache_max ] - implicit none - BEGIN_DOC - ! Min and max values of the MOs for which the integrals are in the cache - END_DOC - mo_integrals_erf_cache_min = max(1,elec_alpha_num - 31) - mo_integrals_erf_cache_max = min(mo_tot_num,mo_integrals_erf_cache_min+63) - -END_PROVIDER - -BEGIN_PROVIDER [ double precision, mo_integrals_erf_cache, (0:64*64*64*64) ] - implicit none - BEGIN_DOC - ! Cache of MO integrals for fast access - END_DOC - PROVIDE mo_bielec_integrals_erf_in_map - integer :: i,j,k,l - integer :: ii - integer(key_kind) :: idx - real(integral_kind) :: integral - FREE ao_integrals_erf_cache - !$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral) - do l=mo_integrals_erf_cache_min,mo_integrals_erf_cache_max - do k=mo_integrals_erf_cache_min,mo_integrals_erf_cache_max - do j=mo_integrals_erf_cache_min,mo_integrals_erf_cache_max - do i=mo_integrals_erf_cache_min,mo_integrals_erf_cache_max - !DIR$ FORCEINLINE - call bielec_integrals_index(i,j,k,l,idx) - !DIR$ FORCEINLINE - call map_get(mo_integrals_erf_map,idx,integral) - ii = l-mo_integrals_erf_cache_min - ii = ior( ishft(ii,6), k-mo_integrals_erf_cache_min) - ii = ior( ishft(ii,6), j-mo_integrals_erf_cache_min) - ii = ior( ishft(ii,6), i-mo_integrals_erf_cache_min) - mo_integrals_erf_cache(ii) = integral - enddo - enddo - enddo - enddo - !$OMP END PARALLEL DO - -END_PROVIDER - - -double precision function get_mo_bielec_integral_erf(i,j,k,l,map) - use map_module - implicit none - BEGIN_DOC - ! Returns one integral in the MO basis - END_DOC - integer, intent(in) :: i,j,k,l - integer(key_kind) :: idx - integer :: ii - type(map_type), intent(inout) :: map - real(integral_kind) :: tmp - PROVIDE mo_bielec_integrals_erf_in_map mo_integrals_erf_cache - ii = l-mo_integrals_erf_cache_min - ii = ior(ii, k-mo_integrals_erf_cache_min) - ii = ior(ii, j-mo_integrals_erf_cache_min) - ii = ior(ii, i-mo_integrals_erf_cache_min) - if (iand(ii, -64) /= 0) then - !DIR$ FORCEINLINE - call bielec_integrals_index(i,j,k,l,idx) - !DIR$ FORCEINLINE - call map_get(map,idx,tmp) - get_mo_bielec_integral_erf = dble(tmp) - else - ii = l-mo_integrals_erf_cache_min - ii = ior( ishft(ii,6), k-mo_integrals_erf_cache_min) - ii = ior( ishft(ii,6), j-mo_integrals_erf_cache_min) - ii = ior( ishft(ii,6), i-mo_integrals_erf_cache_min) - get_mo_bielec_integral_erf = mo_integrals_erf_cache(ii) - endif -end - - -double precision function mo_bielec_integral_erf(i,j,k,l) - implicit none - BEGIN_DOC - ! Returns one integral in the MO basis - END_DOC - integer, intent(in) :: i,j,k,l - double precision :: get_mo_bielec_integral_erf - PROVIDE mo_bielec_integrals_erf_in_map mo_integrals_erf_cache - !DIR$ FORCEINLINE - PROVIDE mo_bielec_integrals_erf_in_map - mo_bielec_integral_erf = get_mo_bielec_integral_erf(i,j,k,l,mo_integrals_erf_map) - return -end - -subroutine get_mo_bielec_integrals_erf(j,k,l,sze,out_val,map) - use map_module - implicit none - BEGIN_DOC - ! Returns multiple integrals in the MO basis, all - ! i for j,k,l fixed. - END_DOC - integer, intent(in) :: j,k,l, sze - double precision, intent(out) :: out_val(sze) - type(map_type), intent(inout) :: map - integer :: i - integer(key_kind) :: hash(sze) - real(integral_kind) :: tmp_val(sze) - PROVIDE mo_bielec_integrals_erf_in_map - - do i=1,sze - !DIR$ FORCEINLINE - call bielec_integrals_index(i,j,k,l,hash(i)) - enddo - - if (key_kind == 8) then - call map_get_many(map, hash, out_val, sze) - else - call map_get_many(map, hash, tmp_val, sze) - ! Conversion to double precision - do i=1,sze - out_val(i) = dble(tmp_val(i)) - enddo - endif -end - -subroutine get_mo_bielec_integrals_erf_ij(k,l,sze,out_array,map) - use map_module - implicit none - BEGIN_DOC - ! Returns multiple integrals in the MO basis, all - ! i(1)j(2) 1/r12 k(1)l(2) - ! i, j for k,l fixed. - END_DOC - integer, intent(in) :: k,l, sze - double precision, intent(out) :: out_array(sze,sze) - type(map_type), intent(inout) :: map - integer :: i,j,kk,ll,m - integer(key_kind),allocatable :: hash(:) - integer ,allocatable :: pairs(:,:), iorder(:) - real(integral_kind), allocatable :: tmp_val(:) - - PROVIDE mo_bielec_integrals_erf_in_map - allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), & - tmp_val(sze*sze)) - - kk=0 - out_array = 0.d0 - do j=1,sze - do i=1,sze - kk += 1 - !DIR$ FORCEINLINE - call bielec_integrals_index(i,j,k,l,hash(kk)) - pairs(1,kk) = i - pairs(2,kk) = j - iorder(kk) = kk - enddo - enddo - - logical :: integral_is_in_map - if (key_kind == 8) then - call i8radix_sort(hash,iorder,kk,-1) - else if (key_kind == 4) then - call iradix_sort(hash,iorder,kk,-1) - else if (key_kind == 2) then - call i2radix_sort(hash,iorder,kk,-1) - endif - - call map_get_many(mo_integrals_erf_map, hash, tmp_val, kk) - - do ll=1,kk - m = iorder(ll) - i=pairs(1,m) - j=pairs(2,m) - out_array(i,j) = tmp_val(ll) - enddo - - deallocate(pairs,hash,iorder,tmp_val) -end - -subroutine get_mo_bielec_integrals_erf_coulomb_ii(k,l,sze,out_val,map) - use map_module - implicit none - BEGIN_DOC - ! Returns multiple integrals - ! k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) - ! for k,l fixed. - END_DOC - integer, intent(in) :: k,l, sze - double precision, intent(out) :: out_val(sze) - type(map_type), intent(inout) :: map - integer :: i - integer(key_kind) :: hash(sze) - real(integral_kind) :: tmp_val(sze) - PROVIDE mo_bielec_integrals_erf_in_map - - integer :: kk - do i=1,sze - !DIR$ FORCEINLINE - call bielec_integrals_index(k,i,l,i,hash(i)) - enddo - - if (key_kind == 8) then - call map_get_many(map, hash, out_val, sze) - else - call map_get_many(map, hash, tmp_val, sze) - ! Conversion to double precision - do i=1,sze - out_val(i) = dble(tmp_val(i)) - enddo - endif -end - -subroutine get_mo_bielec_integrals_erf_exch_ii(k,l,sze,out_val,map) - use map_module - implicit none - BEGIN_DOC - ! Returns multiple integrals - ! k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1) - ! for k,l fixed. - END_DOC - integer, intent(in) :: k,l, sze - double precision, intent(out) :: out_val(sze) - type(map_type), intent(inout) :: map - integer :: i - integer(key_kind) :: hash(sze) - real(integral_kind) :: tmp_val(sze) - PROVIDE mo_bielec_integrals_erf_in_map - - integer :: kk - do i=1,sze - !DIR$ FORCEINLINE - call bielec_integrals_index(k,i,i,l,hash(i)) - enddo - - if (key_kind == 8) then - call map_get_many(map, hash, out_val, sze) - else - call map_get_many(map, hash, tmp_val, sze) - ! Conversion to double precision - do i=1,sze - out_val(i) = dble(tmp_val(i)) - enddo - endif -end - - -integer*8 function get_mo_erf_map_size() - implicit none - BEGIN_DOC - ! Return the number of elements in the MO map - END_DOC - get_mo_erf_map_size = mo_integrals_erf_map % n_elements -end diff --git a/plugins/Integrals_erf/mo_bi_integrals_erf.irp.f b/plugins/Integrals_erf/mo_bi_integrals_erf.irp.f deleted file mode 100644 index b0c954c1..00000000 --- a/plugins/Integrals_erf/mo_bi_integrals_erf.irp.f +++ /dev/null @@ -1,616 +0,0 @@ -subroutine mo_bielec_integrals_erf_index(i,j,k,l,i1) - use map_module - implicit none - BEGIN_DOC - ! Computes an unique index for i,j,k,l integrals - END_DOC - integer, intent(in) :: i,j,k,l - integer(key_kind), intent(out) :: i1 - integer(key_kind) :: p,q,r,s,i2 - p = min(i,k) - r = max(i,k) - p = p+ishft(r*r-r,-1) - q = min(j,l) - s = max(j,l) - q = q+ishft(s*s-s,-1) - i1 = min(p,q) - i2 = max(p,q) - i1 = i1+ishft(i2*i2-i2,-1) -end - - -BEGIN_PROVIDER [ logical, mo_bielec_integrals_erf_in_map ] - use map_module - implicit none - integer(bit_kind) :: mask_ijkl(N_int,4) - integer(bit_kind) :: mask_ijk(N_int,3) - - BEGIN_DOC - ! If True, the map of MO bielectronic integrals is provided - END_DOC - - mo_bielec_integrals_erf_in_map = .True. - if (read_mo_integrals_erf) then - print*,'Reading the MO integrals_erf' - call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map) - print*, 'MO integrals_erf provided' - return - else - PROVIDE ao_bielec_integrals_erf_in_map - endif - - !if(no_vvvv_integrals)then - ! integer :: i,j,k,l - ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I I !!!!!!!!!!!!!!!!!!!! - ! ! (core+inact+act) ^ 4 - ! ! - ! print*, '' - ! print*, '' - ! do i = 1,N_int - ! mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) - ! mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1) - ! mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1) - ! mask_ijkl(i,4) = core_inact_act_bitmask_4(i,1) - ! enddo - ! call add_integrals_to_map(mask_ijkl) - ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I V V !!!!!!!!!!!!!!!!!!!! - ! ! (core+inact+act) ^ 2 (virt) ^2 - ! ! = J_iv - ! print*, '' - ! print*, '' - ! do i = 1,N_int - ! mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) - ! mask_ijkl(i,2) = virt_bitmask(i,1) - ! mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1) - ! mask_ijkl(i,4) = virt_bitmask(i,1) - ! enddo - ! call add_integrals_to_map(mask_ijkl) - ! - ! ! (core+inact+act) ^ 2 (virt) ^2 - ! ! = (iv|iv) - ! print*, '' - ! print*, '' - ! do i = 1,N_int - ! mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) - ! mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1) - ! mask_ijkl(i,3) = virt_bitmask(i,1) - ! mask_ijkl(i,4) = virt_bitmask(i,1) - ! enddo - ! call add_integrals_to_map(mask_ijkl) - ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! V V V !!!!!!!!!!!!!!!!!!!!!!! - ! if(.not.no_vvv_integrals)then - ! print*, '' - ! print*, ' and ' - ! do i = 1,N_int - ! mask_ijk(i,1) = virt_bitmask(i,1) - ! mask_ijk(i,2) = virt_bitmask(i,1) - ! mask_ijk(i,3) = virt_bitmask(i,1) - ! enddo - ! call add_integrals_to_map_three_indices(mask_ijk) - ! endif - ! - ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I V !!!!!!!!!!!!!!!!!!!! - ! ! (core+inact+act) ^ 3 (virt) ^1 - ! ! - ! print*, '' - ! print*, '' - ! do i = 1,N_int - ! mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) - ! mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1) - ! mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1) - ! mask_ijkl(i,4) = virt_bitmask(i,1) - ! enddo - ! call add_integrals_to_map(mask_ijkl) - ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I V V V !!!!!!!!!!!!!!!!!!!! - ! ! (core+inact+act) ^ 1 (virt) ^3 - ! ! - ! if(.not.no_ivvv_integrals)then - ! print*, '' - ! print*, '' - ! do i = 1,N_int - ! mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1) - ! mask_ijkl(i,2) = virt_bitmask(i,1) - ! mask_ijkl(i,3) = virt_bitmask(i,1) - ! mask_ijkl(i,4) = virt_bitmask(i,1) - ! enddo - ! call add_integrals_to_map_no_exit_34(mask_ijkl) - ! endif - ! - !else - call add_integrals_erf_to_map(full_ijkl_bitmask_4) - !endif - if (write_mo_integrals_erf) then - call ezfio_set_work_empty(.False.) - call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map) - call ezfio_set_integrals_erf_disk_access_mo_integrals_erf("Read") - endif - -END_PROVIDER - -subroutine add_integrals_erf_to_map(mask_ijkl) - use bitmasks - implicit none - - BEGIN_DOC - ! Adds integrals to tha MO map according to some bitmask - END_DOC - - integer(bit_kind), intent(in) :: mask_ijkl(N_int,4) - - integer :: i,j,k,l - integer :: i0,j0,k0,l0 - double precision :: c, cpu_1, cpu_2, wall_1, wall_2, wall_0 - - integer, allocatable :: list_ijkl(:,:) - integer :: n_i, n_j, n_k, n_l - integer, allocatable :: bielec_tmp_0_idx(:) - real(integral_kind), allocatable :: bielec_tmp_0(:,:) - double precision, allocatable :: bielec_tmp_1(:) - double precision, allocatable :: bielec_tmp_2(:,:) - double precision, allocatable :: bielec_tmp_3(:,:,:) - !DEC$ ATTRIBUTES ALIGN : 64 :: bielec_tmp_1, bielec_tmp_2, bielec_tmp_3 - - integer :: n_integrals - integer :: size_buffer - integer(key_kind),allocatable :: buffer_i(:) - real(integral_kind),allocatable :: buffer_value(:) - real :: map_mb - - integer :: i1,j1,k1,l1, ii1, kmax, thread_num - integer :: i2,i3,i4 - double precision,parameter :: thr_coef = 1.d-10 - - PROVIDE ao_bielec_integrals_erf_in_map mo_coef - - !Get list of MOs for i,j,k and l - !------------------------------- - - allocate(list_ijkl(mo_tot_num,4)) - call bitstring_to_list( mask_ijkl(1,1), list_ijkl(1,1), n_i, N_int ) - call bitstring_to_list( mask_ijkl(1,2), list_ijkl(1,2), n_j, N_int ) - call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int ) - call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int ) - character*(2048) :: output(1) - print*, 'i' - call bitstring_to_str( output(1), mask_ijkl(1,1), N_int ) - print *, trim(output(1)) - j = 0 - do i = 1, N_int - j += popcnt(mask_ijkl(i,1)) - enddo - if(j==0)then - return - endif - - print*, 'j' - call bitstring_to_str( output(1), mask_ijkl(1,2), N_int ) - print *, trim(output(1)) - j = 0 - do i = 1, N_int - j += popcnt(mask_ijkl(i,2)) - enddo - if(j==0)then - return - endif - - print*, 'k' - call bitstring_to_str( output(1), mask_ijkl(1,3), N_int ) - print *, trim(output(1)) - j = 0 - do i = 1, N_int - j += popcnt(mask_ijkl(i,3)) - enddo - if(j==0)then - return - endif - - print*, 'l' - call bitstring_to_str( output(1), mask_ijkl(1,4), N_int ) - print *, trim(output(1)) - j = 0 - do i = 1, N_int - j += popcnt(mask_ijkl(i,4)) - enddo - if(j==0)then - return - endif - - size_buffer = min(ao_num*ao_num*ao_num,16000000) - print*, 'Providing the molecular integrals ' - print*, 'Buffers : ', 8.*(mo_tot_num_align*(n_j)*(n_k+1) + mo_tot_num_align +& - ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core' - - call wall_time(wall_1) - call cpu_time(cpu_1) - double precision :: accu_bis - accu_bis = 0.d0 - - !$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, & - !$OMP bielec_tmp_0_idx, bielec_tmp_0, bielec_tmp_1,bielec_tmp_2,bielec_tmp_3,& - !$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, & - !$OMP wall_0,thread_num,accu_bis) & - !$OMP DEFAULT(NONE) & - !$OMP SHARED(size_buffer,ao_num,mo_tot_num,n_i,n_j,n_k,n_l,mo_tot_num_align,& - !$OMP mo_coef_transp, & - !$OMP mo_coef_transp_is_built, list_ijkl, & - !$OMP mo_coef_is_built, wall_1, & - !$OMP mo_coef,mo_integrals_threshold,mo_integrals_erf_map) - n_integrals = 0 - wall_0 = wall_1 - allocate(bielec_tmp_3(mo_tot_num_align, n_j, n_k), & - bielec_tmp_1(mo_tot_num_align), & - bielec_tmp_0(ao_num,ao_num), & - bielec_tmp_0_idx(ao_num), & - bielec_tmp_2(mo_tot_num_align, n_j), & - buffer_i(size_buffer), & - buffer_value(size_buffer) ) - - thread_num = 0 - !$ thread_num = omp_get_thread_num() - !$OMP DO SCHEDULE(guided) - do l1 = 1,ao_num - !DEC$ VECTOR ALIGNED - bielec_tmp_3 = 0.d0 - do k1 = 1,ao_num - !DEC$ VECTOR ALIGNED - bielec_tmp_2 = 0.d0 - do j1 = 1,ao_num - call get_ao_bielec_integrals_erf(j1,k1,l1,ao_num,bielec_tmp_0(1,j1)) - ! call compute_ao_bielec_integrals(j1,k1,l1,ao_num,bielec_tmp_0(1,j1)) - enddo - do j1 = 1,ao_num - kmax = 0 - do i1 = 1,ao_num - c = bielec_tmp_0(i1,j1) - if (c == 0.d0) then - cycle - endif - kmax += 1 - bielec_tmp_0(kmax,j1) = c - bielec_tmp_0_idx(kmax) = i1 - enddo - - if (kmax==0) then - cycle - endif - - !DEC$ VECTOR ALIGNED - bielec_tmp_1 = 0.d0 - ii1=1 - do ii1 = 1,kmax-4,4 - i1 = bielec_tmp_0_idx(ii1) - i2 = bielec_tmp_0_idx(ii1+1) - i3 = bielec_tmp_0_idx(ii1+2) - i4 = bielec_tmp_0_idx(ii1+3) - do i = list_ijkl(1,1), list_ijkl(n_i,1) - bielec_tmp_1(i) = bielec_tmp_1(i) + & - mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) + & - mo_coef_transp(i,i2) * bielec_tmp_0(ii1+1,j1) + & - mo_coef_transp(i,i3) * bielec_tmp_0(ii1+2,j1) + & - mo_coef_transp(i,i4) * bielec_tmp_0(ii1+3,j1) - enddo ! i - enddo ! ii1 - - i2 = ii1 - do ii1 = i2,kmax - i1 = bielec_tmp_0_idx(ii1) - do i = list_ijkl(1,1), list_ijkl(n_i,1) - bielec_tmp_1(i) = bielec_tmp_1(i) + mo_coef_transp(i,i1) * bielec_tmp_0(ii1,j1) - enddo ! i - enddo ! ii1 - c = 0.d0 - - do i = list_ijkl(1,1), list_ijkl(n_i,1) - c = max(c,abs(bielec_tmp_1(i))) - if (c>mo_integrals_threshold) exit - enddo - if ( c < mo_integrals_threshold ) then - cycle - endif - - do j0 = 1, n_j - j = list_ijkl(j0,2) - c = mo_coef_transp(j,j1) - if (abs(c) < thr_coef) then - cycle - endif - do i = list_ijkl(1,1), list_ijkl(n_i,1) - bielec_tmp_2(i,j0) = bielec_tmp_2(i,j0) + c * bielec_tmp_1(i) - enddo ! i - enddo ! j - enddo !j1 - if ( maxval(abs(bielec_tmp_2)) < mo_integrals_threshold ) then - cycle - endif - - - do k0 = 1, n_k - k = list_ijkl(k0,3) - c = mo_coef_transp(k,k1) - if (abs(c) < thr_coef) then - cycle - endif - - do j0 = 1, n_j - j = list_ijkl(j0,2) - do i = list_ijkl(1,1), k - bielec_tmp_3(i,j0,k0) = bielec_tmp_3(i,j0,k0) + c* bielec_tmp_2(i,j0) - enddo!i - enddo !j - - enddo !k - enddo !k1 - - - - do l0 = 1,n_l - l = list_ijkl(l0,4) - c = mo_coef_transp(l,l1) - if (abs(c) < thr_coef) then - cycle - endif - j1 = ishft((l*l-l),-1) - do j0 = 1, n_j - j = list_ijkl(j0,2) - if (j > l) then - exit - endif - j1 += 1 - do k0 = 1, n_k - k = list_ijkl(k0,3) - i1 = ishft((k*k-k),-1) - if (i1<=j1) then - continue - else - exit - endif - bielec_tmp_1 = 0.d0 - do i0 = 1, n_i - i = list_ijkl(i0,1) - if (i>k) then - exit - endif - bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0) - ! i1+=1 - enddo - - do i0 = 1, n_i - i = list_ijkl(i0,1) - if(i> min(k,j1-i1+list_ijkl(1,1)-1))then - exit - endif - if (abs(bielec_tmp_1(i)) < mo_integrals_threshold) then - cycle - endif - n_integrals += 1 - buffer_value(n_integrals) = bielec_tmp_1(i) - !DEC$ FORCEINLINE - call mo_bielec_integrals_erf_index(i,j,k,l,buffer_i(n_integrals)) - if (n_integrals == size_buffer) then - call insert_into_mo_integrals_erf_map(n_integrals,buffer_i,buffer_value,& - real(mo_integrals_threshold,integral_kind)) - n_integrals = 0 - endif - enddo - enddo - enddo - enddo - - call wall_time(wall_2) - if (thread_num == 0) then - if (wall_2 - wall_0 > 1.d0) then - wall_0 = wall_2 - print*, 100.*float(l1)/float(ao_num), '% in ', & - wall_2-wall_1, 's', map_mb(mo_integrals_erf_map) ,'MB' - endif - endif - enddo - !$OMP END DO NOWAIT - deallocate (bielec_tmp_1,bielec_tmp_2,bielec_tmp_3) - - integer :: index_needed - - call insert_into_mo_integrals_erf_map(n_integrals,buffer_i,buffer_value,& - real(mo_integrals_threshold,integral_kind)) - deallocate(buffer_i, buffer_value) - !$OMP END PARALLEL - call map_unique(mo_integrals_erf_map) - - call wall_time(wall_2) - call cpu_time(cpu_2) - integer*8 :: get_mo_erf_map_size, mo_erf_map_size - mo_erf_map_size = get_mo_erf_map_size() - - deallocate(list_ijkl) - - - print*,'Molecular integrals provided:' - print*,' Size of MO map ', map_mb(mo_integrals_erf_map) ,'MB' - print*,' Number of MO integrals: ', mo_erf_map_size - print*,' cpu time :',cpu_2 - cpu_1, 's' - print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')' - -end - - - - BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj_from_ao, (mo_tot_num_align,mo_tot_num) ] -&BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj_exchange_from_ao, (mo_tot_num_align,mo_tot_num) ] -&BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj_anti_from_ao, (mo_tot_num_align,mo_tot_num) ] - BEGIN_DOC - ! mo_bielec_integral_jj_from_ao(i,j) = J_ij - ! mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij - ! mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij - END_DOC - implicit none - integer :: i,j,p,q,r,s - double precision :: c - real(integral_kind) :: integral - integer :: n, pp - real(integral_kind), allocatable :: int_value(:) - integer, allocatable :: int_idx(:) - - double precision, allocatable :: iqrs(:,:), iqsr(:,:), iqis(:), iqri(:) - - if (.not.do_direct_integrals) then - PROVIDE ao_bielec_integrals_erf_in_map mo_coef - endif - - mo_bielec_integral_erf_jj_from_ao = 0.d0 - mo_bielec_integral_erf_jj_exchange_from_ao = 0.d0 - - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: iqrs, iqsr - - - !$OMP PARALLEL DEFAULT(NONE) & - !$OMP PRIVATE (i,j,p,q,r,s,integral,c,n,pp,int_value,int_idx, & - !$OMP iqrs, iqsr,iqri,iqis) & - !$OMP SHARED(mo_tot_num,mo_coef_transp,mo_tot_num_align,ao_num,& - !$OMP ao_integrals_threshold,do_direct_integrals) & - !$OMP REDUCTION(+:mo_bielec_integral_erf_jj_from_ao,mo_bielec_integral_erf_jj_exchange_from_ao) - - allocate( int_value(ao_num), int_idx(ao_num), & - iqrs(mo_tot_num_align,ao_num), iqis(mo_tot_num), iqri(mo_tot_num),& - iqsr(mo_tot_num_align,ao_num) ) - - !$OMP DO SCHEDULE (guided) - do s=1,ao_num - do q=1,ao_num - - do j=1,ao_num - !DIR$ VECTOR ALIGNED - do i=1,mo_tot_num - iqrs(i,j) = 0.d0 - iqsr(i,j) = 0.d0 - enddo - enddo - - if (do_direct_integrals) then - double precision :: ao_bielec_integral_erf - do r=1,ao_num - call compute_ao_bielec_integrals_erf(q,r,s,ao_num,int_value) - do p=1,ao_num - integral = int_value(p) - if (abs(integral) > ao_integrals_threshold) then - !DIR$ VECTOR ALIGNED - do i=1,mo_tot_num - iqrs(i,r) += mo_coef_transp(i,p) * integral - enddo - endif - enddo - call compute_ao_bielec_integrals_erf(q,s,r,ao_num,int_value) - do p=1,ao_num - integral = int_value(p) - if (abs(integral) > ao_integrals_threshold) then - !DIR$ VECTOR ALIGNED - do i=1,mo_tot_num - iqsr(i,r) += mo_coef_transp(i,p) * integral - enddo - endif - enddo - enddo - - else - - do r=1,ao_num - call get_ao_bielec_integrals_erf_non_zero(q,r,s,ao_num,int_value,int_idx,n) - do pp=1,n - p = int_idx(pp) - integral = int_value(pp) - if (abs(integral) > ao_integrals_threshold) then - !DIR$ VECTOR ALIGNED - do i=1,mo_tot_num - iqrs(i,r) += mo_coef_transp(i,p) * integral - enddo - endif - enddo - call get_ao_bielec_integrals_erf_non_zero(q,s,r,ao_num,int_value,int_idx,n) - do pp=1,n - p = int_idx(pp) - integral = int_value(pp) - if (abs(integral) > ao_integrals_threshold) then - !DIR$ VECTOR ALIGNED - do i=1,mo_tot_num - iqsr(i,r) += mo_coef_transp(i,p) * integral - enddo - endif - enddo - enddo - endif - iqis = 0.d0 - iqri = 0.d0 - do r=1,ao_num - !DIR$ VECTOR ALIGNED - do i=1,mo_tot_num - iqis(i) += mo_coef_transp(i,r) * iqrs(i,r) - iqri(i) += mo_coef_transp(i,r) * iqsr(i,r) - enddo - enddo - do i=1,mo_tot_num - !DIR$ VECTOR ALIGNED - do j=1,mo_tot_num - c = mo_coef_transp(j,q)*mo_coef_transp(j,s) - mo_bielec_integral_erf_jj_from_ao(j,i) += c * iqis(i) - mo_bielec_integral_erf_jj_exchange_from_ao(j,i) += c * iqri(i) - enddo - enddo - - enddo - enddo - !$OMP END DO NOWAIT - deallocate(iqrs,iqsr,int_value,int_idx) - !$OMP END PARALLEL - - mo_bielec_integral_erf_jj_anti_from_ao = mo_bielec_integral_erf_jj_from_ao - mo_bielec_integral_erf_jj_exchange_from_ao - - -! end -END_PROVIDER - - - BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj, (mo_tot_num_align,mo_tot_num) ] -&BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj_exchange, (mo_tot_num_align,mo_tot_num) ] -&BEGIN_PROVIDER [ double precision, mo_bielec_integral_erf_jj_anti, (mo_tot_num_align,mo_tot_num) ] - implicit none - BEGIN_DOC - ! mo_bielec_integral_jj(i,j) = J_ij - ! mo_bielec_integral_jj_exchange(i,j) = K_ij - ! mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij - END_DOC - - integer :: i,j - double precision :: get_mo_bielec_integral_erf - - PROVIDE mo_bielec_integrals_erf_in_map - mo_bielec_integral_erf_jj = 0.d0 - mo_bielec_integral_erf_jj_exchange = 0.d0 - - do j=1,mo_tot_num - do i=1,mo_tot_num - mo_bielec_integral_erf_jj(i,j) = get_mo_bielec_integral_erf(i,j,i,j,mo_integrals_erf_map) - mo_bielec_integral_erf_jj_exchange(i,j) = get_mo_bielec_integral_erf(i,j,j,i,mo_integrals_erf_map) - mo_bielec_integral_erf_jj_anti(i,j) = mo_bielec_integral_erf_jj(i,j) - mo_bielec_integral_erf_jj_exchange(i,j) - enddo - enddo - -END_PROVIDER - - -subroutine clear_mo_erf_map - implicit none - BEGIN_DOC - ! Frees the memory of the MO map - END_DOC - call map_deinit(mo_integrals_erf_map) - FREE mo_integrals_erf_map mo_bielec_integral_erf_jj mo_bielec_integral_erf_jj_anti - FREE mo_bielec_integral_Erf_jj_exchange mo_bielec_integrals_erf_in_map - - -end - -subroutine provide_all_mo_integrals_erf - implicit none - provide mo_integrals_erf_map mo_bielec_integral_erf_jj mo_bielec_integral_erf_jj_anti - provide mo_bielec_integral_erf_jj_exchange mo_bielec_integrals_erf_in_map - -end diff --git a/plugins/Integrals_erf/providers_ao_erf.irp.f b/plugins/Integrals_erf/providers_ao_erf.irp.f deleted file mode 100644 index 1507d1be..00000000 --- a/plugins/Integrals_erf/providers_ao_erf.irp.f +++ /dev/null @@ -1,119 +0,0 @@ - -BEGIN_PROVIDER [ logical, ao_bielec_integrals_erf_in_map ] - implicit none - use f77_zmq - use map_module - BEGIN_DOC - ! Map of Atomic integrals - ! i(r1) j(r2) 1/r12 k(r1) l(r2) - END_DOC - - integer :: i,j,k,l - double precision :: ao_bielec_integral_erf,cpu_1,cpu_2, wall_1, wall_2 - double precision :: integral, wall_0 - include 'Utils/constants.include.F' - - ! For integrals file - integer(key_kind),allocatable :: buffer_i(:) - integer,parameter :: size_buffer = 1024*64 - real(integral_kind),allocatable :: buffer_value(:) - - integer :: n_integrals, rc - integer :: kk, m, j1, i1, lmax - character*(64) :: fmt - - integral = ao_bielec_integral_erf(1,1,1,1) - - real :: map_mb - PROVIDE read_ao_integrals_erf disk_access_ao_integrals_erf - if (read_ao_integrals_erf) then - print*,'Reading the AO integrals_erf' - call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map) - print*, 'AO integrals_erf provided' - ao_bielec_integrals_erf_in_map = .True. - return - endif - - print*, 'Providing the AO integrals_erf' - call wall_time(wall_0) - call wall_time(wall_1) - call cpu_time(cpu_1) - - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals_erf') - - character(len=:), allocatable :: task - allocate(character(len=ao_num*12) :: task) - write(fmt,*) '(', ao_num, '(I5,X,I5,''|''))' - do l=1,ao_num - write(task,fmt) (i,l, i=1,l) - call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) - enddo - deallocate(task) - - call zmq_set_running(zmq_to_qp_run_socket) - - PROVIDE nproc - !$OMP PARALLEL DEFAULT(private) num_threads(nproc+1) - i = omp_get_thread_num() - if (i==0) then - call ao_bielec_integrals_erf_in_map_collector(i) - else - call ao_bielec_integrals_erf_in_map_slave_inproc(i) - endif - !$OMP END PARALLEL - - call end_parallel_job(zmq_to_qp_run_socket, 'ao_integrals_erf') - - - print*, 'Sorting the map' - call map_sort(ao_integrals_erf_map) - call cpu_time(cpu_2) - call wall_time(wall_2) - integer(map_size_kind) :: get_ao_erf_map_size, ao_erf_map_size - ao_erf_map_size = get_ao_erf_map_size() - - print*, 'AO integrals provided:' - print*, ' Size of AO map : ', map_mb(ao_integrals_erf_map) ,'MB' - print*, ' Number of AO integrals :', ao_erf_map_size - print*, ' cpu time :',cpu_2 - cpu_1, 's' - print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )' - - ao_bielec_integrals_erf_in_map = .True. - - if (write_ao_integrals_erf) then - call ezfio_set_work_empty(.False.) - call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map) - call ezfio_set_integrals_erf_disk_access_ao_integrals_erf("Read") - endif - -END_PROVIDER - - - - -BEGIN_PROVIDER [ double precision, ao_bielec_integral_erf_schwartz,(ao_num,ao_num) ] - implicit none - BEGIN_DOC - ! Needed to compute Schwartz inequalities - END_DOC - - integer :: i,k - double precision :: ao_bielec_integral_erf,cpu_1,cpu_2, wall_1, wall_2 - - ao_bielec_integral_erf_schwartz(1,1) = ao_bielec_integral_erf(1,1,1,1) - !$OMP PARALLEL DO PRIVATE(i,k) & - !$OMP DEFAULT(NONE) & - !$OMP SHARED (ao_num,ao_bielec_integral_erf_schwartz) & - !$OMP SCHEDULE(dynamic) - do i=1,ao_num - do k=1,i - ao_bielec_integral_erf_schwartz(i,k) = dsqrt(ao_bielec_integral_erf(i,k,i,k)) - ao_bielec_integral_erf_schwartz(k,i) = ao_bielec_integral_erf_schwartz(i,k) - enddo - enddo - !$OMP END PARALLEL DO - -END_PROVIDER - - diff --git a/plugins/Integrals_erf/qp_ao_erf_ints.irp.f b/plugins/Integrals_erf/qp_ao_erf_ints.irp.f deleted file mode 100644 index df6d8d16..00000000 --- a/plugins/Integrals_erf/qp_ao_erf_ints.irp.f +++ /dev/null @@ -1,32 +0,0 @@ -program qp_ao_ints - use omp_lib - implicit none - BEGIN_DOC -! Increments a running calculation to compute AO integral_erfs - END_DOC - integer :: i - - call switch_qp_run_to_master - - zmq_context = f77_zmq_ctx_new () - - ! Set the state of the ZMQ - zmq_state = 'ao_integral_erfs' - - ! Provide everything needed - double precision :: integral_erf, ao_bielec_integral_erf - integral_erf = ao_bielec_integral_erf(1,1,1,1) - - character*(64) :: state - call wait_for_state(zmq_state,state) - do while (state /= 'Stopped') - !$OMP PARALLEL DEFAULT(PRIVATE) PRIVATE(i) - i = omp_get_thread_num() - call ao_bielec_integrals_erf_in_map_slave_tcp(i) - !$OMP END PARALLEL - call wait_for_state(zmq_state,state) - enddo - - print *, 'Done' -end - diff --git a/plugins/Integrals_erf/read_write.irp.f b/plugins/Integrals_erf/read_write.irp.f deleted file mode 100644 index 12bbf0bc..00000000 --- a/plugins/Integrals_erf/read_write.irp.f +++ /dev/null @@ -1,47 +0,0 @@ -BEGIN_PROVIDER [ logical, read_ao_integrals_erf ] -&BEGIN_PROVIDER [ logical, read_mo_integrals_erf ] -&BEGIN_PROVIDER [ logical, write_ao_integrals_erf ] -&BEGIN_PROVIDER [ logical, write_mo_integrals_erf ] - - BEGIN_DOC -! One level of abstraction for disk_access_ao_integrals_erf and disk_access_mo_integrals_erf - END_DOC -implicit none - - if (disk_access_ao_integrals_erf.EQ.'Read') then - read_ao_integrals_erf = .True. - write_ao_integrals_erf = .False. - - else if (disk_access_ao_integrals_erf.EQ.'Write') then - read_ao_integrals_erf = .False. - write_ao_integrals_erf = .True. - - else if (disk_access_ao_integrals_erf.EQ.'None') then - read_ao_integrals_erf = .False. - write_ao_integrals_erf = .False. - - else - print *, 'bielec_integrals_erf/disk_access_ao_integrals_erf has a wrong type' - stop 1 - - endif - - if (disk_access_mo_integrals_erf.EQ.'Read') then - read_mo_integrals_erf = .True. - write_mo_integrals_erf = .False. - - else if (disk_access_mo_integrals_erf.EQ.'Write') then - read_mo_integrals_erf = .False. - write_mo_integrals_erf = .True. - - else if (disk_access_mo_integrals_erf.EQ.'None') then - read_mo_integrals_erf = .False. - write_mo_integrals_erf = .False. - - else - print *, 'bielec_integrals_erf/disk_access_mo_integrals_erf has a wrong type' - stop 1 - - endif - -END_PROVIDER diff --git a/plugins/Integrals_restart_DFT/NEEDED_CHILDREN_MODULES b/plugins/Integrals_restart_DFT/NEEDED_CHILDREN_MODULES deleted file mode 100644 index 08317b5e..00000000 --- a/plugins/Integrals_restart_DFT/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ -Integrals_Monoelec Integrals_erf Determinants DFT_Utils diff --git a/plugins/Integrals_restart_DFT/README.rst b/plugins/Integrals_restart_DFT/README.rst deleted file mode 100644 index 589e0a00..00000000 --- a/plugins/Integrals_restart_DFT/README.rst +++ /dev/null @@ -1,12 +0,0 @@ -============== -core_integrals -============== - -Needed Modules -============== -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. -Documentation -============= -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. diff --git a/plugins/Integrals_restart_DFT/short_range_coulomb.irp.f b/plugins/Integrals_restart_DFT/short_range_coulomb.irp.f deleted file mode 100644 index aeb2589c..00000000 --- a/plugins/Integrals_restart_DFT/short_range_coulomb.irp.f +++ /dev/null @@ -1,79 +0,0 @@ -BEGIN_PROVIDER [double precision, density_matrix_read, (mo_tot_num, mo_tot_num)] - implicit none - integer :: i,j,k,l - logical :: exists - call ezfio_has_determinants_density_matrix_mo_disk(exists) - if(exists)then - print*, 'reading the density matrix from input' - call ezfio_get_determinants_density_matrix_mo_disk(exists) - print*, 'reading done' - else - print*, 'no density matrix found in EZFIO file ...' - print*, 'stopping ..' - stop - endif - -END_PROVIDER - - -BEGIN_PROVIDER [double precision, effective_short_range_operator, (mo_tot_num,mo_tot_num)] - implicit none - integer :: i,j,k,l,m,n - double precision :: get_mo_bielec_integral,get_mo_bielec_integral_erf - double precision :: integral, integral_erf - effective_short_range_operator = 0.d0 - do i = 1, mo_tot_num - do j = 1, mo_tot_num - if(dabs(one_body_dm_mo(i,j)).le.1.d-10)cycle - do k = 1, mo_tot_num - do l = 1, mo_tot_num - integral = get_mo_bielec_integral(i,k,j,l,mo_integrals_map) -! integral_erf = get_mo_bielec_integral_erf(i,k,j,l,mo_integrals_erf_map) - effective_short_range_operator(l,k) += one_body_dm_mo(i,j) * integral - enddo - enddo - enddo - enddo -END_PROVIDER - - -BEGIN_PROVIDER [double precision, effective_one_e_potential, (mo_tot_num_align, mo_tot_num,N_states)] - implicit none - integer :: i,j,i_state - effective_one_e_potential = 0.d0 - do i_state = 1, N_states - do i = 1, mo_tot_num - do j = 1, mo_tot_num - effective_one_e_potential(i,j,i_state) = effective_short_range_operator(i,j) + mo_nucl_elec_integral(i,j) + mo_kinetic_integral(i,j) & - + 0.5d0 * (lda_ex_potential_alpha_ao(i,j,i_state) + lda_ex_potential_beta_ao(i,j,i_state)) - enddo - enddo - enddo - -END_PROVIDER - -subroutine save_one_e_effective_potential - implicit none - double precision, allocatable :: tmp(:,:) - allocate(tmp(size(effective_one_e_potential,1),size(effective_one_e_potential,2))) - integer :: i,j - do i = 1, mo_tot_num - do j = 1, mo_tot_num - tmp(i,j) = effective_one_e_potential(i,j,1) - enddo - enddo - call write_one_e_integrals('mo_one_integral', tmp, & - size(tmp,1), size(tmp,2)) - call ezfio_set_integrals_monoelec_disk_access_only_mo_one_integrals("Read") - deallocate(tmp) - -end - -subroutine save_erf_bi_elec_integrals - implicit none - integer :: i,j,k,l - PROVIDE mo_bielec_integrals_erf_in_map - call ezfio_set_work_empty(.False.) - call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_erf_map) - call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read") -end diff --git a/plugins/Integrals_restart_DFT/write_integrals_restart_dft.irp.f b/plugins/Integrals_restart_DFT/write_integrals_restart_dft.irp.f deleted file mode 100644 index d89b965d..00000000 --- a/plugins/Integrals_restart_DFT/write_integrals_restart_dft.irp.f +++ /dev/null @@ -1,18 +0,0 @@ -program write_integrals - implicit none - read_wf = .true. - touch read_wf - disk_access_only_mo_one_integrals = "None" - touch disk_access_only_mo_one_integrals - disk_access_mo_integrals = "None" - touch disk_access_mo_integrals - call routine - -end - -subroutine routine - implicit none - call save_one_e_effective_potential - call save_erf_bi_elec_integrals - -end diff --git a/plugins/Kohn_Sham/EZFIO.cfg b/plugins/Kohn_Sham/EZFIO.cfg deleted file mode 100644 index 33d3a793..00000000 --- a/plugins/Kohn_Sham/EZFIO.cfg +++ /dev/null @@ -1,54 +0,0 @@ -[thresh_scf] -type: Threshold -doc: Threshold on the convergence of the Hartree Fock energy -interface: ezfio,provider,ocaml -default: 1.e-10 - -[exchange_functional] -type: character*(256) -doc: name of the exchange functional -interface: ezfio, provider, ocaml -default: "LDA" - - -[correlation_functional] -type: character*(256) -doc: name of the correlation functional -interface: ezfio, provider, ocaml -default: "LDA" - -[HF_exchange] -type: double precision -doc: Percentage of HF exchange in the DFT model -interface: ezfio,provider,ocaml -default: 0. - -[n_it_scf_max] -type: Strictly_positive_int -doc: Maximum number of SCF iterations -interface: ezfio,provider,ocaml -default: 200 - -[level_shift] -type: Positive_float -doc: Energy shift on the virtual MOs to improve SCF convergence -interface: ezfio,provider,ocaml -default: 0.5 - -[mo_guess_type] -type: MO_guess -doc: Initial MO guess. Can be [ Huckel | HCore ] -interface: ezfio,provider,ocaml -default: Huckel - -[energy] -type: double precision -doc: Calculated HF energy -interface: ezfio - -[no_oa_or_av_opt] -type: logical -doc: If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure -interface: ezfio,provider,ocaml -default: False - diff --git a/plugins/Kohn_Sham/Fock_matrix.irp.f b/plugins/Kohn_Sham/Fock_matrix.irp.f deleted file mode 100644 index 9c91ddc9..00000000 --- a/plugins/Kohn_Sham/Fock_matrix.irp.f +++ /dev/null @@ -1,468 +0,0 @@ - BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num_align,mo_tot_num) ] -&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)] - implicit none - BEGIN_DOC - ! Fock matrix on the MO basis. - ! For open shells, the ROHF Fock Matrix is - ! - ! | F-K | F + K/2 | F | - ! |---------------------------------| - ! | F + K/2 | F | F - K/2 | - ! |---------------------------------| - ! | F | F - K/2 | F + K | - ! - ! F = 1/2 (Fa + Fb) - ! - ! K = Fb - Fa - ! - END_DOC - integer :: i,j,n - if (elec_alpha_num == elec_beta_num) then - Fock_matrix_mo = Fock_matrix_alpha_mo - else - - do j=1,elec_beta_num - ! F-K - do i=1,elec_beta_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& - - (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) - enddo - ! F+K/2 - do i=elec_beta_num+1,elec_alpha_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& - + 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) - enddo - ! F - do i=elec_alpha_num+1, mo_tot_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) - enddo - enddo - - do j=elec_beta_num+1,elec_alpha_num - ! F+K/2 - do i=1,elec_beta_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& - + 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) - enddo - ! F - do i=elec_beta_num+1,elec_alpha_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) - enddo - ! F-K/2 - do i=elec_alpha_num+1, mo_tot_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& - - 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) - enddo - enddo - - do j=elec_alpha_num+1, mo_tot_num - ! F - do i=1,elec_beta_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) - enddo - ! F-K/2 - do i=elec_beta_num+1,elec_alpha_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& - - 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) - enddo - ! F+K - do i=elec_alpha_num+1,mo_tot_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) & - + (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) - enddo - enddo - - endif - - do i = 1, mo_tot_num - Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i) - enddo -END_PROVIDER - - - - BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_ao, (ao_num_align, ao_num) ] -&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_ao, (ao_num_align, ao_num) ] - implicit none - BEGIN_DOC - ! Alpha Fock matrix in AO basis set - END_DOC - - integer :: i,j - do j=1,ao_num - !DIR$ VECTOR ALIGNED - do i=1,ao_num - Fock_matrix_alpha_ao(i,j) = Fock_matrix_alpha_no_xc_ao(i,j) + ao_potential_alpha_xc(i,j) - Fock_matrix_beta_ao (i,j) = Fock_matrix_beta_no_xc_ao(i,j) + ao_potential_beta_xc(i,j) - enddo - enddo - -END_PROVIDER - - - BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_no_xc_ao, (ao_num_align, ao_num) ] -&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_no_xc_ao, (ao_num_align, ao_num) ] - implicit none - BEGIN_DOC - ! Mono electronic an Coulomb matrix in AO basis set - END_DOC - - integer :: i,j - do j=1,ao_num - !DIR$ VECTOR ALIGNED - do i=1,ao_num - Fock_matrix_alpha_no_xc_ao(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j) - Fock_matrix_beta_no_xc_ao(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j) - enddo - enddo - -END_PROVIDER - - - - BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num_align, ao_num) ] -&BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta , (ao_num_align, ao_num) ] - use map_module - implicit none - BEGIN_DOC - ! Alpha Fock matrix in AO basis set - END_DOC - - integer :: i,j,k,l,k1,r,s - integer :: i0,j0,k0,l0 - integer*8 :: p,q - double precision :: integral, c0, c1, c2 - double precision :: ao_bielec_integral, local_threshold - double precision, allocatable :: ao_bi_elec_integral_alpha_tmp(:,:) - double precision, allocatable :: ao_bi_elec_integral_beta_tmp(:,:) - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_beta_tmp - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_alpha_tmp - - ao_bi_elec_integral_alpha = 0.d0 - ao_bi_elec_integral_beta = 0.d0 - if (do_direct_integrals) then - - !$OMP PARALLEL DEFAULT(NONE) & - !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, & - !$OMP ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp, c0, c1, c2, & - !$OMP local_threshold)& - !$OMP SHARED(ao_num,ao_num_align,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,& - !$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, & - !$OMP ao_overlap_abs, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta) - - allocate(keys(1), values(1)) - allocate(ao_bi_elec_integral_alpha_tmp(ao_num_align,ao_num), & - ao_bi_elec_integral_beta_tmp(ao_num_align,ao_num)) - ao_bi_elec_integral_alpha_tmp = 0.d0 - ao_bi_elec_integral_beta_tmp = 0.d0 - - q = ao_num*ao_num*ao_num*ao_num - !$OMP DO SCHEDULE(dynamic) - do p=1_8,q - call bielec_integrals_index_reverse(kk,ii,ll,jj,p) - if ( (kk(1)>ao_num).or. & - (ii(1)>ao_num).or. & - (jj(1)>ao_num).or. & - (ll(1)>ao_num) ) then - cycle - endif - k = kk(1) - i = ii(1) - l = ll(1) - j = jj(1) - - if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) & - < ao_integrals_threshold) then - cycle - endif - local_threshold = ao_bielec_integral_schwartz(k,l)*ao_bielec_integral_schwartz(i,j) - if (local_threshold < ao_integrals_threshold) then - cycle - endif - i0 = i - j0 = j - k0 = k - l0 = l - values(1) = 0.d0 - local_threshold = ao_integrals_threshold/local_threshold - do k2=1,8 - if (kk(k2)==0) then - cycle - endif - i = ii(k2) - j = jj(k2) - k = kk(k2) - l = ll(k2) - c0 = HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l) - c1 = HF_density_matrix_ao_alpha(k,i) - c2 = HF_density_matrix_ao_beta(k,i) - if ( dabs(c0)+dabs(c1)+dabs(c2) < local_threshold) then - cycle - endif - if (values(1) == 0.d0) then - values(1) = ao_bielec_integral(k0,l0,i0,j0) - endif - integral = c0 * values(1) - ao_bi_elec_integral_alpha_tmp(i,j) += integral - ao_bi_elec_integral_beta_tmp (i,j) += integral - integral = values(1) - ao_bi_elec_integral_alpha_tmp(l,j) -= c1 * integral - ao_bi_elec_integral_beta_tmp (l,j) -= c2 * integral - enddo - enddo - !$OMP END DO NOWAIT - !$OMP CRITICAL - ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp - !$OMP END CRITICAL - !$OMP CRITICAL - ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp - !$OMP END CRITICAL - deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp) - !$OMP END PARALLEL - else - PROVIDE ao_bielec_integrals_in_map - - integer(omp_lock_kind) :: lck(ao_num) - integer*8 :: i8 - integer :: ii(8), jj(8), kk(8), ll(8), k2 - integer(cache_map_size_kind) :: n_elements_max, n_elements - integer(key_kind), allocatable :: keys(:) - double precision, allocatable :: values(:) - -! !$OMP PARALLEL DEFAULT(NONE) & -! !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, & -! !$OMP n_elements,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)& -! !$OMP SHARED(ao_num,ao_num_align,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,& -! !$OMP ao_integrals_map, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta,HF_exchange) - - call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max) - allocate(keys(n_elements_max), values(n_elements_max)) - allocate(ao_bi_elec_integral_alpha_tmp(ao_num_align,ao_num), & - ao_bi_elec_integral_beta_tmp(ao_num_align,ao_num)) - ao_bi_elec_integral_alpha_tmp = 0.d0 - ao_bi_elec_integral_beta_tmp = 0.d0 - -! !OMP DO SCHEDULE(dynamic) -! !DIR$ NOVECTOR - do i8=0_8,ao_integrals_map%map_size - n_elements = n_elements_max - call get_cache_map(ao_integrals_map,i8,keys,values,n_elements) - do k1=1,n_elements - call bielec_integrals_index_reverse(kk,ii,ll,jj,keys(k1)) - - do k2=1,8 - if (kk(k2)==0) then - cycle - endif - i = ii(k2) - j = jj(k2) - k = kk(k2) - l = ll(k2) - integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(k1) - ao_bi_elec_integral_alpha_tmp(i,j) += integral - ao_bi_elec_integral_beta_tmp (i,j) += integral - integral = values(k1) - ao_bi_elec_integral_alpha_tmp(l,j) -= HF_exchange * (HF_density_matrix_ao_alpha(k,i) * integral) - ao_bi_elec_integral_beta_tmp (l,j) -= HF_exchange * (HF_density_matrix_ao_beta (k,i) * integral) - enddo - enddo - enddo -! !$OMP END DO NOWAIT -! !$OMP CRITICAL - ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp -! !$OMP END CRITICAL -! !$OMP CRITICAL - ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp -! !$OMP END CRITICAL - deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp) -! !$OMP END PARALLEL - - endif - -END_PROVIDER - - - - - - -BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_mo, (mo_tot_num_align,mo_tot_num) ] - implicit none - BEGIN_DOC - ! Fock matrix on the MO basis - END_DOC - double precision, allocatable :: T(:,:) - allocate ( T(ao_num_align,mo_tot_num) ) - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T - call dgemm('N','N', ao_num, mo_tot_num, ao_num, & - 1.d0, Fock_matrix_alpha_ao,size(Fock_matrix_alpha_ao,1), & - mo_coef, size(mo_coef,1), & - 0.d0, T, ao_num_align) - call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, & - 1.d0, mo_coef,size(mo_coef,1), & - T, size(T,1), & - 0.d0, Fock_matrix_alpha_mo, mo_tot_num_align) - deallocate(T) -END_PROVIDER - - -BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot_num) ] - implicit none - BEGIN_DOC - ! Fock matrix on the MO basis - END_DOC - double precision, allocatable :: T(:,:) - allocate ( T(ao_num_align,mo_tot_num) ) - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T - call dgemm('N','N', ao_num, mo_tot_num, ao_num, & - 1.d0, Fock_matrix_beta_ao,size(Fock_matrix_beta_ao,1), & - mo_coef, size(mo_coef,1), & - 0.d0, T, ao_num_align) - call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, & - 1.d0, mo_coef,size(mo_coef,1), & - T, size(T,1), & - 0.d0, Fock_matrix_beta_mo, mo_tot_num_align) - deallocate(T) -END_PROVIDER - - BEGIN_PROVIDER [ double precision, HF_energy ] -&BEGIN_PROVIDER [ double precision, two_electron_energy] -&BEGIN_PROVIDER [ double precision, one_electron_energy] - implicit none - BEGIN_DOC - ! Hartree-Fock energy - END_DOC - HF_energy = nuclear_repulsion - - integer :: i,j - double precision :: accu_mono,accu_fock - one_electron_energy = 0.d0 - two_electron_energy = 0.d0 - do j=1,ao_num - do i=1,ao_num - two_electron_energy += 0.5d0 * ( ao_bi_elec_integral_alpha(i,j) * HF_density_matrix_ao_alpha(i,j) & - +ao_bi_elec_integral_beta(i,j) * HF_density_matrix_ao_beta(i,j) ) - one_electron_energy += ao_mono_elec_integral(i,j) * (HF_density_matrix_ao_alpha(i,j) + HF_density_matrix_ao_beta (i,j) ) - enddo - enddo - print*, 'one_electron_energy = ',one_electron_energy - print*, 'two_electron_energy = ',two_electron_energy - print*, 'e_exchange_dft = ',(1.d0 - HF_exchange) * e_exchange_dft -!print*, 'accu_cor = ',e_correlation_dft - HF_energy += (1.d0 - HF_exchange) * e_exchange_dft + e_correlation_dft + one_electron_energy + two_electron_energy -!print*, 'HF_energy ' - -END_PROVIDER - - -BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ] - implicit none - BEGIN_DOC - ! Fock matrix in AO basis set - END_DOC - - if ( (elec_alpha_num == elec_beta_num).and. & - (level_shift == 0.) ) & - then - integer :: i,j - do j=1,ao_num - !DIR$ VECTOR ALIGNED - do i=1,ao_num_align - Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j) - enddo - enddo - else - double precision, allocatable :: T(:,:), M(:,:) - integer :: ierr - ! F_ao = S C F_mo C^t S - allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num),stat=ierr) - if (ierr /=0 ) then - print *, irp_here, ' : allocation failed' - endif - -! ao_overlap (ao_num,ao_num) . mo_coef (ao_num,mo_tot_num) -! -> M(ao_num,mo_tot_num) - call dgemm('N','N', ao_num,mo_tot_num,ao_num, 1.d0, & - ao_overlap, size(ao_overlap,1), & - mo_coef, size(mo_coef,1), & - 0.d0, & - M, size(M,1)) - -! M(ao_num,mo_tot_num) . Fock_matrix_mo (mo_tot_num,mo_tot_num) -! -> T(ao_num,mo_tot_num) - call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, & - M, size(M,1), & - Fock_matrix_mo, size(Fock_matrix_mo,1), & - 0.d0, & - T, size(T,1)) - -! T(ao_num,mo_tot_num) . mo_coef^T (mo_tot_num,ao_num) -! -> M(ao_num,ao_num) - call dgemm('N','T', ao_num,ao_num,mo_tot_num, 1.d0, & - T, size(T,1), & - mo_coef, size(mo_coef,1), & - 0.d0, & - M, size(M,1)) - -! M(ao_num,ao_num) . ao_overlap (ao_num,ao_num) -! -> Fock_matrix_ao(ao_num,ao_num) - call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, & - M, size(M,1), & - ao_overlap, size(ao_overlap,1), & - 0.d0, & - Fock_matrix_ao, size(Fock_matrix_ao,1)) - - - deallocate(T) - endif -END_PROVIDER - -subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO) - implicit none - integer, intent(in) :: LDFMO ! size(FMO,1) - integer, intent(in) :: LDFAO ! size(FAO,1) - double precision, intent(in) :: FMO(LDFMO,*) - double precision, intent(out) :: FAO(LDFAO,*) - - double precision, allocatable :: T(:,:), M(:,:) - integer :: ierr - ! F_ao = S C F_mo C^t S - allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num),stat=ierr) - if (ierr /=0 ) then - print *, irp_here, ' : allocation failed' - endif - -! ao_overlap (ao_num,ao_num) . mo_coef (ao_num,mo_tot_num) -! -> M(ao_num,mo_tot_num) - call dgemm('N','N', ao_num,mo_tot_num,ao_num, 1.d0, & - ao_overlap, size(ao_overlap,1), & - mo_coef, size(mo_coef,1), & - 0.d0, & - M, size(M,1)) - -! M(ao_num,mo_tot_num) . FMO (mo_tot_num,mo_tot_num) -! -> T(ao_num,mo_tot_num) - call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, & - M, size(M,1), & - FMO, size(FMO,1), & - 0.d0, & - T, size(T,1)) - -! T(ao_num,mo_tot_num) . mo_coef^T (mo_tot_num,ao_num) -! -> M(ao_num,ao_num) - call dgemm('N','T', ao_num,ao_num,mo_tot_num, 1.d0, & - T, size(T,1), & - mo_coef, size(mo_coef,1), & - 0.d0, & - M, size(M,1)) - -! M(ao_num,ao_num) . ao_overlap (ao_num,ao_num) -! -> Fock_matrix_ao(ao_num,ao_num) - call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, & - M, size(M,1), & - ao_overlap, size(ao_overlap,1), & - 0.d0, & - FAO, size(FAO,1)) - deallocate(T,M) -end - diff --git a/plugins/Kohn_Sham/HF_density_matrix_ao.irp.f b/plugins/Kohn_Sham/HF_density_matrix_ao.irp.f deleted file mode 100644 index e8585f59..00000000 --- a/plugins/Kohn_Sham/HF_density_matrix_ao.irp.f +++ /dev/null @@ -1,41 +0,0 @@ -BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ] - implicit none - BEGIN_DOC - ! S^-1 x Alpha density matrix in the AO basis x S^-1 - END_DOC - - call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, & - mo_coef, size(mo_coef,1), & - mo_coef, size(mo_coef,1), 0.d0, & - HF_density_matrix_ao_alpha, size(HF_density_matrix_ao_alpha,1)) - -END_PROVIDER - -BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ] - implicit none - BEGIN_DOC - ! S^-1 Beta density matrix in the AO basis x S^-1 - END_DOC - - call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, & - mo_coef, size(mo_coef,1), & - mo_coef, size(mo_coef,1), 0.d0, & - HF_density_matrix_ao_beta, size(HF_density_matrix_ao_beta,1)) - -END_PROVIDER - -BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ] - implicit none - BEGIN_DOC - ! S^-1 Density matrix in the AO basis S^-1 - END_DOC - ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_alpha,1)) - if (elec_alpha_num== elec_beta_num) then - HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_alpha - else - ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_beta ,1)) - HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_beta - endif - -END_PROVIDER - diff --git a/plugins/Kohn_Sham/KS_SCF.irp.f b/plugins/Kohn_Sham/KS_SCF.irp.f deleted file mode 100644 index dead61ee..00000000 --- a/plugins/Kohn_Sham/KS_SCF.irp.f +++ /dev/null @@ -1,54 +0,0 @@ -program scf - BEGIN_DOC -! Produce `Hartree_Fock` MO orbital -! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ -! output: hartree_fock.energy -! optional: mo_basis.mo_coef - END_DOC - call create_guess - call orthonormalize_mos - call run -end - -subroutine create_guess - implicit none - BEGIN_DOC -! Create an MO guess if no MOs are present in the EZFIO directory - END_DOC - logical :: exists - PROVIDE ezfio_filename - call ezfio_has_mo_basis_mo_coef(exists) - if (.not.exists) then - if (mo_guess_type == "HCore") then - mo_coef = ao_ortho_lowdin_coef - TOUCH mo_coef - mo_label = 'Guess' - call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label) - SOFT_TOUCH mo_coef mo_label - else if (mo_guess_type == "Huckel") then - call huckel_guess - else - print *, 'Unrecognized MO guess type : '//mo_guess_type - stop 1 - endif - endif -end - - -subroutine run - - use bitmasks - implicit none - BEGIN_DOC -! Run SCF calculation - END_DOC - double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem - double precision :: E0 - integer :: i_it, i, j, k - - E0 = HF_energy - - mo_label = "Canonical" - call damping_SCF - -end diff --git a/plugins/Kohn_Sham/NEEDED_CHILDREN_MODULES b/plugins/Kohn_Sham/NEEDED_CHILDREN_MODULES deleted file mode 100644 index d8c28b56..00000000 --- a/plugins/Kohn_Sham/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ -Integrals_Bielec MOGuess Bitmask DFT_Utils diff --git a/plugins/Kohn_Sham/damping_SCF.irp.f b/plugins/Kohn_Sham/damping_SCF.irp.f deleted file mode 100644 index aa6f02b0..00000000 --- a/plugins/Kohn_Sham/damping_SCF.irp.f +++ /dev/null @@ -1,132 +0,0 @@ -subroutine damping_SCF - implicit none - double precision :: E - double precision, allocatable :: D_alpha(:,:), D_beta(:,:) - double precision :: E_new - double precision, allocatable :: D_new_alpha(:,:), D_new_beta(:,:), F_new(:,:) - double precision, allocatable :: delta_alpha(:,:), delta_beta(:,:) - double precision :: lambda, E_half, a, b, delta_D, delta_E, E_min - - integer :: i,j,k - logical :: saving - character :: save_char - - allocate( & - D_alpha( ao_num_align, ao_num ), & - D_beta( ao_num_align, ao_num ), & - F_new( ao_num_align, ao_num ), & - D_new_alpha( ao_num_align, ao_num ), & - D_new_beta( ao_num_align, ao_num ), & - delta_alpha( ao_num_align, ao_num ), & - delta_beta( ao_num_align, ao_num )) - - do j=1,ao_num - do i=1,ao_num - D_alpha(i,j) = HF_density_matrix_ao_alpha(i,j) - D_beta (i,j) = HF_density_matrix_ao_beta (i,j) - enddo - enddo - - - call write_time(output_hartree_fock) - - write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & - '====','================','================','================', '====' - write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & - ' N ', 'Energy ', 'Energy diff ', 'Density diff ', 'Save' - write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & - '====','================','================','================', '====' - - E = HF_energy + 1.d0 - E_min = HF_energy - delta_D = 0.d0 - do k=1,n_it_scf_max - - delta_E = HF_energy - E - E = HF_energy - - if ( (delta_E < 0.d0).and.(dabs(delta_E) < thresh_scf) ) then - exit - endif - - saving = E < E_min - if (saving) then - call save_mos - save_char = 'X' - E_min = E - else - save_char = ' ' - endif - - write(output_hartree_fock,'(I4,1X,F16.10, 1X, F16.10, 1X, F16.10, 3X, A )') & - k, E, delta_E, delta_D, save_char - - D_alpha = HF_density_matrix_ao_alpha - D_beta = HF_density_matrix_ao_beta - mo_coef = eigenvectors_fock_matrix_mo - TOUCH mo_coef - - D_new_alpha = HF_density_matrix_ao_alpha - D_new_beta = HF_density_matrix_ao_beta - F_new = Fock_matrix_ao - E_new = HF_energy - - delta_alpha = D_new_alpha - D_alpha - delta_beta = D_new_beta - D_beta - - lambda = .5d0 - E_half = 0.d0 - do while (E_half > E) - HF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha - HF_density_matrix_ao_beta = D_beta + lambda * delta_beta - TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta - mo_coef = eigenvectors_fock_matrix_mo - TOUCH mo_coef - E_half = HF_energy - if ((E_half > E).and.(E_new < E)) then - lambda = 1.d0 - exit - else if ((E_half > E).and.(lambda > 5.d-4)) then - lambda = 0.5d0 * lambda - E_new = E_half - else - exit - endif - enddo - - a = (E_new + E - 2.d0*E_half)*2.d0 - b = -E_new - 3.d0*E + 4.d0*E_half - lambda = -lambda*b/(a+1.d-16) - D_alpha = (1.d0-lambda) * D_alpha + lambda * D_new_alpha - D_beta = (1.d0-lambda) * D_beta + lambda * D_new_beta - delta_E = HF_energy - E - do j=1,ao_num - do i=1,ao_num - delta_D = delta_D + & - (D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j))*(D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j)) + & - (D_beta (i,j) - HF_density_matrix_ao_beta (i,j))*(D_beta (i,j) - HF_density_matrix_ao_beta (i,j)) - enddo - enddo - delta_D = dsqrt(delta_D/dble(ao_num)**2) - HF_density_matrix_ao_alpha = D_alpha - HF_density_matrix_ao_beta = D_beta - TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta - mo_coef = eigenvectors_fock_matrix_mo - TOUCH mo_coef - - - enddo - write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') '====','================','================','================', '====' - write(output_hartree_fock,*) - - if(.not.no_oa_or_av_opt)then - call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label,1) - endif - - call write_double(output_hartree_fock, E_min, 'Hartree-Fock energy') - call ezfio_set_hartree_fock_energy(E_min) - - call write_time(output_hartree_fock) - - deallocate(D_alpha,D_beta,F_new,D_new_alpha,D_new_beta,delta_alpha,delta_beta) -end diff --git a/plugins/Kohn_Sham/diagonalize_fock.irp.f b/plugins/Kohn_Sham/diagonalize_fock.irp.f deleted file mode 100644 index c80077b3..00000000 --- a/plugins/Kohn_Sham/diagonalize_fock.irp.f +++ /dev/null @@ -1,119 +0,0 @@ - BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ] -&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ] - implicit none - BEGIN_DOC - ! Diagonal Fock matrix in the MO basis - END_DOC - - integer :: i,j - integer :: liwork, lwork, n, info - integer, allocatable :: iwork(:) - double precision, allocatable :: work(:), F(:,:), S(:,:) - - - allocate( F(mo_tot_num_align,mo_tot_num) ) - do j=1,mo_tot_num - do i=1,mo_tot_num - F(i,j) = Fock_matrix_mo(i,j) - enddo - enddo - if(no_oa_or_av_opt)then - integer :: iorb,jorb - do i = 1, n_act_orb - iorb = list_act(i) - do j = 1, n_inact_orb - jorb = list_inact(j) - F(iorb,jorb) = 0.d0 - F(jorb,iorb) = 0.d0 - enddo - do j = 1, n_virt_orb - jorb = list_virt(j) - F(iorb,jorb) = 0.d0 - F(jorb,iorb) = 0.d0 - enddo - do j = 1, n_core_orb - jorb = list_core(j) - F(iorb,jorb) = 0.d0 - F(jorb,iorb) = 0.d0 - enddo - enddo - endif - - - - - ! Insert level shift here - do i = elec_beta_num+1, elec_alpha_num - F(i,i) += 0.5d0*level_shift - enddo - - do i = elec_alpha_num+1, mo_tot_num - F(i,i) += level_shift - enddo - - n = mo_tot_num - lwork = 1+6*n + 2*n*n - liwork = 3 + 5*n - - allocate(work(lwork), iwork(liwork) ) - - lwork = -1 - liwork = -1 - - call dsyevd( 'V', 'U', mo_tot_num, F, & - size(F,1), diagonal_Fock_matrix_mo, & - work, lwork, iwork, liwork, info) - - if (info /= 0) then - print *, irp_here//' failed : ', info - stop 1 - endif - lwork = int(work(1)) - liwork = iwork(1) - deallocate(work,iwork) - allocate(work(lwork), iwork(liwork) ) - - call dsyevd( 'V', 'U', mo_tot_num, F, & - size(F,1), diagonal_Fock_matrix_mo, & - work, lwork, iwork, liwork, info) - - if (info /= 0) then - print *, irp_here//' failed : ', info - stop 1 - endif - - call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, & - mo_coef, size(mo_coef,1), F, size(F,1), & - 0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1)) - deallocate(work, iwork, F) - - -! endif - -END_PROVIDER - -BEGIN_PROVIDER [double precision, diagonal_Fock_matrix_mo_sum, (mo_tot_num)] - implicit none - BEGIN_DOC - ! diagonal element of the fock matrix calculated as the sum over all the interactions - ! with all the electrons in the RHF determinant - ! diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij - END_DOC - integer :: i,j - double precision :: accu - do j = 1,elec_alpha_num - accu = 0.d0 - do i = 1, elec_alpha_num - accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j) - enddo - diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j) - enddo - do j = elec_alpha_num+1,mo_tot_num - accu = 0.d0 - do i = 1, elec_alpha_num - accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j) - enddo - diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j) - enddo - -END_PROVIDER diff --git a/plugins/Kohn_Sham/potential_functional.irp.f b/plugins/Kohn_Sham/potential_functional.irp.f deleted file mode 100644 index 3502581b..00000000 --- a/plugins/Kohn_Sham/potential_functional.irp.f +++ /dev/null @@ -1,31 +0,0 @@ - BEGIN_PROVIDER [double precision, ao_potential_alpha_xc, (ao_num_align, ao_num)] -&BEGIN_PROVIDER [double precision, ao_potential_beta_xc, (ao_num_align, ao_num)] - implicit none - integer :: i,j,k,l - ao_potential_alpha_xc = 0.d0 - ao_potential_beta_xc = 0.d0 -!if(exchange_functional == "LDA")then - do i = 1, ao_num - do j = 1, ao_num - ao_potential_alpha_xc(i,j) = (1.d0 - HF_exchange) * lda_ex_potential_alpha_ao(i,j,1) - ao_potential_beta_xc(i,j) = (1.d0 - HF_exchange) * lda_ex_potential_beta_ao(i,j,1) - enddo - enddo -!endif -END_PROVIDER - -BEGIN_PROVIDER [double precision, e_exchange_dft] - implicit none -!if(exchange_functional == "LDA")then - e_exchange_dft = lda_exchange(1) -!endif - -END_PROVIDER - -BEGIN_PROVIDER [double precision, e_correlation_dft] - implicit none -!if(correlation_functional == "LDA")then - e_correlation_dft = 0.d0 -!endif - -END_PROVIDER diff --git a/plugins/MRCC_Utils/H_apply.irp.f b/plugins/MRCC_Utils/H_apply.irp.f index d8dfb62d..4d8964bf 100644 --- a/plugins/MRCC_Utils/H_apply.irp.f +++ b/plugins/MRCC_Utils/H_apply.irp.f @@ -31,7 +31,7 @@ s.set_perturbation("epstein_nesbet_2x2") s.unset_openmp() print s -s = H_apply("mrcepa_PT2") +s = H_apply_zmq("mrcepa_PT2") s.energy = "psi_energy" s.set_perturbation("epstein_nesbet_2x2") s.unset_openmp() diff --git a/plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES b/plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES index 3dc21fd0..801d2f51 100644 --- a/plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES +++ b/plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Perturbation Selectors_full Generators_full Psiref_Utils Psiref_CAS MRPT_Utils +Perturbation Selectors_full Generators_full Psiref_Utils Psiref_CAS diff --git a/plugins/MRCC_Utils/amplitudes.irp.f b/plugins/MRCC_Utils/amplitudes.irp.f index ccbe700d..f9cb51ad 100644 --- a/plugins/MRCC_Utils/amplitudes.irp.f +++ b/plugins/MRCC_Utils/amplitudes.irp.f @@ -23,39 +23,33 @@ allocate(pathTo(N_det_non_ref)) pathTo(:) = 0 - is_active_exc(:) = .True. + is_active_exc(:) = .false. n_exc_active = 0 -! do hh = 1, hh_shortcut(0) -! do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1 -! do II = 1, N_det_ref -! -! call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int) -! if(.not. ok) cycle -! -! call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int) -! if(.not. ok) cycle -! -! ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int) -! if(ind == -1) cycle -! -! logical, external :: is_a_two_holes_two_particles -! if (is_a_two_holes_two_particles(myDet)) then -! is_active_exc(pp) = .False. -! endif + do hh = 1, hh_shortcut(0) + do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1 + do II = 1, N_det_ref -! ind = psi_non_ref_sorted_idx(ind) -! if(pathTo(ind) == 0) then -! pathTo(ind) = pp -! else -! is_active_exc(pp) = .true. -! is_active_exc(pathTo(ind)) = .true. -! end if + call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int) + if(.not. ok) cycle -! end do -! end do -! end do + call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int) + if(.not. ok) cycle + ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int) + if(ind == -1) cycle + + ind = psi_non_ref_sorted_idx(ind) + if(pathTo(ind) == 0) then + pathTo(ind) = pp + else + is_active_exc(pp) = .true. + is_active_exc(pathTo(ind)) = .true. + end if + end do + end do + end do +!is_active_exc=.true. do hh = 1, hh_shortcut(0) do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1 if(is_active_exc(pp)) then @@ -72,32 +66,6 @@ END_PROVIDER -BEGIN_PROVIDER [ logical, has_a_unique_parent, (N_det_non_ref) ] - implicit none - BEGIN_DOC - ! True if the determinant in the non-reference has a unique parent - END_DOC - integer :: i,j,n - integer :: degree - do j=1,N_det_non_ref - has_a_unique_parent(j) = .True. - n=0 - do i=1,N_det_ref - call get_excitation_degree(psi_ref(1,1,i), psi_non_ref(1,1,j), degree, N_int) - if (degree < 2) then - n = n+1 - if (n > 1) then - has_a_unique_parent(j) = .False. - exit - endif - endif - enddo - enddo - -END_PROVIDER - - - BEGIN_PROVIDER [ integer, n_exc_active_sze ] implicit none BEGIN_DOC @@ -128,7 +96,7 @@ END_PROVIDER !$OMP active_excitation_to_determinants_val, active_excitation_to_determinants_idx)& !$OMP shared(hh_shortcut, psi_ref_coef, N_det_non_ref, psi_non_ref_sorted, & !$OMP psi_non_ref_sorted_idx, psi_ref, N_det_ref, N_states)& - !$OMP shared(active_hh_idx, active_pp_idx, n_exc_active)& + !$OMP shared(is_active_exc, active_hh_idx, active_pp_idx, n_exc_active)& !$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh, s) allocate(lref(N_det_non_ref)) !$OMP DO schedule(dynamic) diff --git a/plugins/MRCC_Utils/davidson.irp.f b/plugins/MRCC_Utils/davidson.irp.f index 436b89a4..6bdadb24 100644 --- a/plugins/MRCC_Utils/davidson.irp.f +++ b/plugins/MRCC_Utils/davidson.irp.f @@ -35,20 +35,21 @@ subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,N_st_diag,Ni PROVIDE mo_bielec_integrals_in_map allocate(H_jj(sze)) - H_jj(1) = diag_h_mat_elem(dets_in(1,1,1),Nint) !$OMP PARALLEL DEFAULT(NONE) & !$OMP SHARED(sze,H_jj,N_det_ref,dets_in,Nint,istate,delta_ii,idx_ref) & !$OMP PRIVATE(i) - !$OMP DO - do i=2,sze + !$OMP DO SCHEDULE(guided) + do i=1,sze H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint) enddo !$OMP END DO + !$OMP DO SCHEDULE(guided) + do i=1,N_det_ref + H_jj(idx_ref(i)) += delta_ii(istate,i) + enddo + !$OMP END DO !$OMP END PARALLEL - do i=1,N_det_ref - H_jj(idx_ref(i)) += delta_ii(istate,i) - enddo call davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit,istate) deallocate (H_jj) end @@ -223,6 +224,17 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_s W(i,k,iter+1) = 0.d0 enddo enddo +! do k=1,N_st_diag +! do iter2=1,iter +! do l=1,N_st_diag +! do i=1,sze +! U(i,k,iter+1) = U(i,k,iter+1) + U(i,l,iter2)*y(l,iter2,k,1) +! W(i,k,iter+1) = W(i,k,iter+1) + W(i,l,iter2)*y(l,iter2,k,1) +! enddo +! enddo +! enddo +! enddo +! ! call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, & 1.d0, U, size(U,1), y, size(y,1)*size(y,2), 0.d0, U(1,1,iter+1), size(U,1)) @@ -264,11 +276,27 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_s do k=1,N_st_diag +! do iter2=1,iter +! do l=1,N_st_diag +! c(1) = u_dot_v(U(1,k,iter+1),U(1,l,iter2),sze) +! do i=1,sze +! U(i,k,iter+1) = U(i,k,iter+1) - c(1) * U(i,l,iter2) +! enddo +! enddo +! enddo +! call dgemv('T',sze,N_st_diag*iter,1.d0,U,size(U,1), & U(1,k,iter+1),1,0.d0,c,1) call dgemv('N',sze,N_st_diag*iter,-1.d0,U,size(U,1), & c,1,1.d0,U(1,k,iter+1),1) - +! +! do l=1,k-1 +! c(1) = u_dot_v(U(1,k,iter+1),U(1,l,iter+1),sze) +! do i=1,sze +! U(i,k,iter+1) = U(i,k,iter+1) - c(1) * U(i,l,iter+1) +! enddo +! enddo +! call dgemv('T',sze,k-1,1.d0,U(1,1,iter+1),size(U,1), & U(1,k,iter+1),1,0.d0,c,1) call dgemv('N',sze,k-1,-1.d0,U(1,1,iter+1),size(U,1), & @@ -401,7 +429,7 @@ subroutine H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8) allocate(vt(sze_8,N_st)) Vt = 0.d0 - !$OMP DO SCHEDULE(static,1) + !$OMP DO SCHEDULE(dynamic) do sh=1,shortcut(0,1) do sh2=sh,shortcut(0,1) exa = 0 @@ -440,9 +468,9 @@ subroutine H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8) enddo enddo enddo - !$OMP END DO + !$OMP END DO NOWAIT - !$OMP DO SCHEDULE(static,1) + !$OMP DO SCHEDULE(dynamic) do sh=1,shortcut(0,2) do i=shortcut(sh,2),shortcut(sh+1,2)-1 org_i = sort_idx(i,2) @@ -462,7 +490,7 @@ subroutine H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8) end do end do enddo - !$OMP END DO + !$OMP END DO NOWAIT !$OMP DO do ii=1,n_det_ref @@ -477,12 +505,13 @@ subroutine H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8) enddo !$OMP END DO + !$OMP CRITICAL do istate=1,N_st do i=n,1,-1 - !$OMP ATOMIC v_0(i,istate) = v_0(i,istate) + vt(i,istate) enddo enddo + !$OMP END CRITICAL deallocate(vt) !$OMP END PARALLEL @@ -530,26 +559,25 @@ subroutine davidson_diag_mrcc_hs2(dets_in,u_in,dim_in,energies,sze,N_st,N_st_dia ASSERT (sze > 0) ASSERT (Nint > 0) ASSERT (Nint == N_int) - PROVIDE mo_bielec_integrals_in_map + PROVIDE mo_bielec_integrals_in_map allocate(H_jj(sze), S2_jj(sze)) - H_jj(1) = diag_h_mat_elem(dets_in(1,1,1),Nint) - call get_s2(dets_in(1,1,1),dets_in(1,1,1),Nint,S2_jj(1)) !$OMP PARALLEL DEFAULT(NONE) & !$OMP SHARED(sze,H_jj,S2_jj, dets_in,Nint,N_det_ref,delta_ii, & !$OMP idx_ref, istate) & !$OMP PRIVATE(i) - !$OMP DO - do i=2,sze + !$OMP DO SCHEDULE(guided) + do i=1,sze H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint) call get_s2(dets_in(1,1,i),dets_in(1,1,i),Nint,S2_jj(i)) enddo !$OMP END DO - !$OMP END PARALLEL - + !$OMP DO SCHEDULE(guided) do i=1,N_det_ref H_jj(idx_ref(i)) += delta_ii(istate,i) enddo + !$OMP END DO + !$OMP END PARALLEL call davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit,istate) deallocate (H_jj,S2_jj) @@ -1066,7 +1094,6 @@ subroutine H_S2_u_0_mrcc_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,istate_i enddo enddo !$OMP END DO - !$OMP DO SCHEDULE(guided) do sh=1,shortcut(0,2) do i=shortcut(sh,2),shortcut(sh+1,2)-1 @@ -1115,14 +1142,14 @@ subroutine H_S2_u_0_mrcc_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,istate_i ! End Specific to dressing ! ------------------------ + !$OMP CRITICAL do istate=1,N_st do i=n,1,-1 - !$OMP ATOMIC v_0(i,istate) = v_0(i,istate) + vt(istate,i) - !$OMP ATOMIC s_0(i,istate) = s_0(i,istate) + st(istate,i) enddo enddo + !$OMP END CRITICAL deallocate(vt,st) !$OMP END PARALLEL diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index 7ba210ca..d6b9cc79 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -5,7 +5,6 @@ use bitmasks END_PROVIDER - BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states, N_det_non_ref) ] &BEGIN_PROVIDER [ integer, lambda_mrcc_pt2, (0:psi_det_size) ] &BEGIN_PROVIDER [ integer, lambda_mrcc_kept, (0:psi_det_size) ] @@ -63,65 +62,6 @@ END_PROVIDER END_PROVIDER -! BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states, N_det_non_ref) ] -!&BEGIN_PROVIDER [ integer, lambda_mrcc_pt2, (0:psi_det_size) ] -!&BEGIN_PROVIDER [ integer, lambda_mrcc_kept, (0:psi_det_size) ] -!&BEGIN_PROVIDER [ double precision, lambda_pert, (N_states, N_det_non_ref) ] -! implicit none -! BEGIN_DOC -! ! cm/ or perturbative 1/Delta_E(m) -! END_DOC -! integer :: i,k -! double precision :: ihpsi_current(N_states) -! integer :: i_pert_count -! double precision :: hii, E2(N_states), E2var(N_states) -! integer :: N_lambda_mrcc_pt2, N_lambda_mrcc_pt3 -! -! i_pert_count = 0 -! lambda_mrcc = 0.d0 -! N_lambda_mrcc_pt2 = 0 -! N_lambda_mrcc_pt3 = 0 -! lambda_mrcc_pt2(0) = 0 -! lambda_mrcc_kept(0) = 0 -! -! E2 = 0.d0 -! E2var = 0.d0 -! do i=1,N_det_non_ref -! call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,& -! size(psi_ref_coef,1), N_states,ihpsi_current) -! call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii) -! do k=1,N_states -! if (ihpsi_current(k) == 0.d0) then -! ihpsi_current(k) = 1.d-32 -! endif -! lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k) -! lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii) -! E2(k) += ihpsi_current(k)*ihpsi_current(k) / (psi_ref_energy_diagonalized(k)-hii) -! E2var(k) += ihpsi_current(k) * psi_non_ref_coef(i,k) -! enddo -! enddo -! -! do i=1,N_det_non_ref -! call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,& -! size(psi_ref_coef,1), N_states,ihpsi_current) -! call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii) -! do k=1,N_states -! if (ihpsi_current(k) == 0.d0) then -! ihpsi_current(k) = 1.d-32 -! endif -! lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k) -! lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii) * E2var(k)/E2(k) -! enddo -! enddo -! lambda_mrcc_pt2(0) = N_lambda_mrcc_pt2 -! lambda_mrcc_kept(0) = N_lambda_mrcc_pt3 -! print*,'N_det_non_ref = ',N_det_non_ref -! print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1) -! print*,'lambda max = ',maxval(dabs(lambda_mrcc)) -! print*,'Number of ignored determinants = ',i_pert_count -! -!END_PROVIDER - BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ] @@ -351,11 +291,11 @@ logical function is_generable(det1, det2, Nint) integer, intent(in) :: Nint integer(bit_kind) :: det1(Nint, 2), det2(Nint, 2) integer :: degree, f, exc(0:2, 2, 2), t - integer :: h1, h2, p1, p2, s1, s2 + integer*2 :: h1, h2, p1, p2, s1, s2 integer, external :: searchExc logical, external :: excEq double precision :: phase - integer :: tmp_array(4) + integer*2 :: tmp_array(4) is_generable = .false. call get_excitation(det1, det2, exc, degree, phase, Nint) @@ -366,7 +306,7 @@ logical function is_generable(det1, det2, Nint) end if if(degree > 2) stop "?22??" - call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) + call decode_exc_int2(exc,degree,h1,p1,h2,p2,s1,s2) if(degree == 1) then h2 = h1 @@ -454,7 +394,7 @@ integer function searchExc(excs, exc, n) use bitmasks integer, intent(in) :: n - integer,intent(in) :: excs(4,n), exc(4) + integer*2,intent(in) :: excs(4,n), exc(4) integer :: l, h, c integer, external :: excCmp logical, external :: excEq @@ -519,8 +459,8 @@ subroutine sort_exc(key, N_key) integer, intent(in) :: N_key - integer,intent(inout) :: key(4,N_key) - integer :: tmp(4) + integer*2,intent(inout) :: key(4,N_key) + integer*2 :: tmp(4) integer :: i,ni @@ -542,7 +482,7 @@ end subroutine logical function exc_inf(exc1, exc2) implicit none - integer,intent(in) :: exc1(4), exc2(4) + integer*2,intent(in) :: exc1(4), exc2(4) integer :: i exc_inf = .false. do i=1,4 @@ -564,9 +504,9 @@ subroutine tamise_exc(key, no, n, N_key) ! Uncodumented : TODO END_DOC integer,intent(in) :: no, n, N_key - integer,intent(inout) :: key(4, N_key) + integer*2,intent(inout) :: key(4, N_key) integer :: k,j - integer :: tmp(4) + integer*2 :: tmp(4) logical :: exc_inf integer :: ni @@ -595,9 +535,8 @@ end subroutine subroutine dec_exc(exc, h1, h2, p1, p2) implicit none - integer, intent(in) :: exc(0:2,2,2) - integer, intent(out) :: h1, h2, p1, p2 - integer :: degree, s1, s2 + integer :: exc(0:2,2,2), s1, s2, degree + integer*2, intent(out) :: h1, h2, p1, p2 degree = exc(0,1,1) + exc(0,1,2) @@ -608,7 +547,7 @@ subroutine dec_exc(exc, h1, h2, p1, p2) if(degree == 0) return - call decode_exc(exc, degree, h1, p1, h2, p2, s1, s2) + call decode_exc_int2(exc, degree, h1, p1, h2, p2, s1, s2) h1 += mo_tot_num * (s1-1) p1 += mo_tot_num * (s1-1) @@ -640,7 +579,7 @@ end subroutine &BEGIN_PROVIDER [ integer, N_ex_exists ] implicit none integer :: exc(0:2, 2, 2), degree, n, on, s, l, i - integer :: h1, h2, p1, p2 + integer*2 :: h1, h2, p1, p2 double precision :: phase logical,allocatable :: hh(:,:) , pp(:,:) @@ -678,53 +617,6 @@ END_PROVIDER call sort_det(psi_non_ref_sorted, psi_non_ref_sorted_idx, N_det_non_ref, N_int) END_PROVIDER - BEGIN_PROVIDER [ double precision, rho_mrpt, (N_det_non_ref, N_states) ] - implicit none - integer :: i, j, k - double precision :: coef_mrpt(N_States),coef_array(N_states),hij,delta_e(N_states) - double precision :: hij_array(N_det_Ref),delta_e_array(N_det_ref,N_states) - integer :: number_of_holes, number_of_particles,nh,np - do i = 1, N_det_non_ref - print*,'i',i - nh = number_of_holes(psi_non_ref(1,1,i)) - np = number_of_particles(psi_non_ref(1,1,i)) - do j = 1, N_det_ref - do k = 1, N_States - coef_array(k) = psi_ref_coef(j,k) - enddo - call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,i), N_int, Hij_array(j)) - call get_delta_e_dyall(psi_ref(1,1,j),psi_non_ref(1,1,i),coef_array,hij_array(j),delta_e) -! write(*,'(A7,x,100(F16.10,x))')'delta_e',delta_e(:) - do k = 1, N_states - delta_e_Array(j,k) = delta_e(k) - enddo - enddo - coef_mrpt = 0.d0 - do k = 1, N_states - do j = 1, N_det_Ref - coef_mrpt(k) += psi_ref_coef(j,k) * hij_array(j) / delta_e_array(j,k) - enddo - enddo - - write(*,'(A7,X,100(F16.10,x))')'coef ',psi_non_ref_coef(i,1) , coef_mrpt(1),psi_non_ref_coef(i,2) , coef_mrpt(2) - print*, nh,np - do k = 1, N_States - if(dabs(coef_mrpt(k)) .le.1.d-10)then - rho_mrpt(i,k) = 0.d0 - exit - endif - if(psi_non_ref_coef(i,k) / coef_mrpt(k) .lt.0d0)then - rho_mrpt(i,k) = 1.d0 - else - rho_mrpt(i,k) = psi_non_ref_coef(i,k) / coef_mrpt(k) - endif - enddo - print*,'rho',rho_mrpt(i,:) - write(33,*)i,rho_mrpt(i,:) - enddo - - END_PROVIDER - BEGIN_PROVIDER [ double precision, dIj_unique, (hh_nex, N_states) ] &BEGIN_PROVIDER [ double precision, rho_mrcc, (N_det_non_ref, N_states) ] @@ -740,12 +632,12 @@ END_PROVIDER double precision :: phase - double precision, allocatable :: rho_mrcc_inact(:) + double precision, allocatable :: rho_mrcc_init(:) integer :: a_coll, at_roww print *, "TI", hh_nex, N_det_non_ref - allocate(rho_mrcc_inact(N_det_non_ref)) + allocate(rho_mrcc_init(N_det_non_ref)) allocate(x_new(hh_nex)) allocate(x(hh_nex), AtB(hh_nex)) @@ -757,7 +649,7 @@ END_PROVIDER !$OMP private(at_row, a_col, i, j, r1, r2, wk, A_ind_mwen, A_val_mwen, a_coll, at_roww)& !$OMP shared(N_states,mrcc_col_shortcut, mrcc_N_col, AtB, mrcc_AtA_val, mrcc_AtA_ind, s, n_exc_active, active_pp_idx) - !$OMP DO schedule(static, 100) + !$OMP DO schedule(dynamic, 100) do at_roww = 1, n_exc_active ! hh_nex at_row = active_pp_idx(at_roww) do i=1,active_excitation_to_determinants_idx(0,at_roww) @@ -776,7 +668,7 @@ END_PROVIDER X(a_col) = AtB(a_col) end do - rho_mrcc_inact(:) = 0d0 + rho_mrcc_init = 0d0 allocate(lref(N_det_ref)) do hh = 1, hh_shortcut(0) @@ -800,23 +692,29 @@ END_PROVIDER X(pp) = AtB(pp) do II=1,N_det_ref if(lref(II) > 0) then - rho_mrcc_inact(lref(II)) = psi_ref_coef(II,s) * X(pp) + rho_mrcc_init(lref(II)) = psi_ref_coef(II,s) * X(pp) else if(lref(II) < 0) then - rho_mrcc_inact(-lref(II)) = -psi_ref_coef(II,s) * X(pp) + rho_mrcc_init(-lref(II)) = -psi_ref_coef(II,s) * X(pp) end if end do end do end do deallocate(lref) + do i=1,N_det_non_ref + rho_mrcc(i,s) = rho_mrcc_init(i) + enddo + x_new = x double precision :: factor, resold factor = 1.d0 resold = huge(1.d0) - do k=0,hh_nex/4 + do k=0,10*hh_nex res = 0.d0 + !$OMP PARALLEL default(shared) private(cx, i, a_col, a_coll) reduction(+:res) + !$OMP DO do a_coll = 1, n_exc_active a_col = active_pp_idx(a_coll) cx = 0.d0 @@ -827,108 +725,102 @@ END_PROVIDER res = res + (X_new(a_col) - X(a_col))*(X_new(a_col) - X(a_col)) X(a_col) = X_new(a_col) end do + !$OMP END DO + !$OMP END PARALLEL if (res > resold) then factor = factor * 0.5d0 endif - - if(iand(k, 127) == 0) then - print *, k, res, 1.d0 - res/resold - endif - - if ( res < 1d-10 ) then - exit - endif - if ( (res/resold > 0.99d0) ) then - exit - endif resold = res - + + if(iand(k, 4095) == 0) then + print *, "res ", k, res + end if + + if(res < 1d-10) exit end do dIj_unique(1:size(X), s) = X(1:size(X)) - print *, k, res, 1.d0 - res/resold + enddo - do i=1,N_det_non_ref - rho_mrcc(i,s) = 0.d0 - enddo + do s=1,N_states do a_coll=1,n_exc_active a_col = active_pp_idx(a_coll) do j=1,N_det_non_ref i = active_excitation_to_determinants_idx(j,a_coll) if (i==0) exit - if (rho_mrcc_inact(i) /= 0.d0) then - call debug_det(psi_non_ref(1,1,i),N_int) - stop - endif rho_mrcc(i,s) = rho_mrcc(i,s) + active_excitation_to_determinants_val(s,j,a_coll) * dIj_unique(a_col,s) enddo end do - double precision :: norm2_ref, norm2_inact, a, b, c, Delta - ! Psi = Psi_ref + Psi_inactive + f*Psi_active - ! Find f to normalize Psi - - norm2_ref = 0.d0 + norm = 0.d0 + do i=1,N_det_non_ref + norm = norm + rho_mrcc(i,s)*rho_mrcc(i,s) + enddo + ! Norm now contains the norm of A.X + do i=1,N_det_ref - norm2_ref = norm2_ref + psi_ref_coef(i,s)*psi_ref_coef(i,s) + norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s) enddo - - a = 0.d0 - do i=1,N_det_non_ref - a = a + rho_mrcc(i,s)*rho_mrcc(i,s) - enddo - - norm = a + norm2_ref + ! Norm now contains the norm of Psi + A.X + print *, "norm : ", sqrt(norm) - - norm = sqrt((1.d0-norm2_ref)/a) - - ! Renormalize Psi+A.X - do i=1,N_det_non_ref - rho_mrcc(i,s) = rho_mrcc(i,s) * norm - enddo - -!norm = norm2_ref -!do i=1,N_det_non_ref -! norm = norm + rho_mrcc(i,s)**2 -!enddo -!print *, 'check', norm -!stop - + enddo + do s=1,N_states norm = 0.d0 - double precision :: f, g, gmax - gmax = maxval(dabs(psi_non_ref_coef(:,s))) + double precision :: f do i=1,N_det_non_ref + if (rho_mrcc(i,s) == 0.d0) then + rho_mrcc(i,s) = 1.d-32 + endif + if (lambda_type == 2) then f = 1.d0 else - if (rho_mrcc(i,s) == 0.d0) then - cycle - endif ! f is such that f.\tilde{c_i} = c_i f = psi_non_ref_coef(i,s) / rho_mrcc(i,s) ! Avoid numerical instabilities - g = 2.d0+100.d0*exp(-20.d0*dabs(psi_non_ref_coef(i,s)/gmax)) - f = min(f, g) - f = max(f,-g) - + f = min(f,2.d0) + f = max(f,-2.d0) endif - norm = norm + (rho_mrcc(i,s)*f)**2 + norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s) rho_mrcc(i,s) = f enddo - ! rho_mrcc now contains the mu_i factors + ! norm now contains the norm of |T.Psi_0> + ! rho_mrcc now contains the f factors + f = 1.d0/norm + ! f now contains 1/ + + norm = 1.d0 + do i=1,N_det_ref + norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s) + enddo + ! norm now contains + f = dsqrt(f*norm) + ! f normalises T.Psi_0 such that (1+T)|Psi> is normalized + + norm = norm*f print *, 'norm of |T Psi_0> = ', dsqrt(norm) - if (norm > 1.d0) then + if (dsqrt(norm) > 1.d0) then stop 'Error : Norm of the SD larger than the norm of the reference.' endif + do i=1,N_det_ref + norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s) + enddo + + do i=1,N_det_non_ref + rho_mrcc(i,s) = rho_mrcc(i,s) * f + enddo + ! rho_mrcc now contains the product of the scaling factors and the + ! normalization constant + end do END_PROVIDER @@ -953,58 +845,11 @@ END_PROVIDER -!double precision function f_fit(x) -! implicit none -! double precision :: x -! f_fit = 0.d0 -! return -! if (x < 0.d0) then -! f_fit = 0.d0 -! else if (x < 1.d0) then -! f_fit = 1.d0/0.367879441171442 * ( x**2 * exp(-x**2)) -! else -! f_fit = 1.d0 -! endif -!end -! -!double precision function get_dij_index(II, i, s, Nint) -! integer, intent(in) :: II, i, s, Nint -! double precision, external :: get_dij -! double precision :: HIi, phase, c, a, b, d -! -! call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi) -! call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int) -! -! a = lambda_pert(s,i) -! b = lambda_mrcc(s,i) -! c = f_fit(a/b) -! -! d = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase* rho_mrcc(i,s) -! -! c = f_fit(a*HIi/d) -! -! get_dij_index = HIi * a * c + (1.d0 - c) * d -! get_dij_index = d -! return -! -! if(lambda_type == 0) then -! call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int) -! get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase -! get_dij_index = get_dij_index * rho_mrcc(i,s) -! else if(lambda_type == 1) then -! call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi) -! get_dij_index = HIi * lambda_mrcc(s, i) -! else if(lambda_type == 2) then -! call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int) -! get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase -! get_dij_index = get_dij_index * rho_mrcc(i,s) -! end if -!end function double precision function get_dij_index(II, i, s, Nint) integer, intent(in) :: II, i, s, Nint double precision, external :: get_dij - double precision :: HIi, phase,delta_e_final(N_states) + double precision :: HIi, phase if(lambda_type == 0) then call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int) @@ -1016,11 +861,7 @@ double precision function get_dij_index(II, i, s, Nint) else if(lambda_type == 2) then call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int) get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase - get_dij_index = get_dij_index - else if(lambda_type == 3) then - call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi) - call get_delta_e_dyall(psi_ref(1,1,II),psi_non_ref(1,1,i),delta_e_final) - get_dij_index = HIi * rho_mrpt(i, s) / delta_e_final(s) + get_dij_index = get_dij_index * rho_mrcc(i,s) end if end function @@ -1031,11 +872,11 @@ double precision function get_dij(det1, det2, s, Nint) integer, intent(in) :: s, Nint integer(bit_kind) :: det1(Nint, 2), det2(Nint, 2) integer :: degree, f, exc(0:2, 2, 2), t - integer :: h1, h2, p1, p2, s1, s2 + integer*2 :: h1, h2, p1, p2, s1, s2 integer, external :: searchExc logical, external :: excEq double precision :: phase - integer :: tmp_array(4) + integer*2 :: tmp_array(4) get_dij = 0d0 call get_excitation(det1, det2, exc, degree, phase, Nint) @@ -1044,7 +885,7 @@ double precision function get_dij(det1, det2, s, Nint) stop "get_dij" end if - call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) + call decode_exc_int2(exc,degree,h1,p1,h2,p2,s1,s2) if(degree == 1) then h2 = h1 @@ -1077,8 +918,8 @@ double precision function get_dij(det1, det2, s, Nint) end function - BEGIN_PROVIDER [ integer, hh_exists, (4, N_hh_exists) ] -&BEGIN_PROVIDER [ integer, pp_exists, (4, N_pp_exists) ] + BEGIN_PROVIDER [ integer*2, hh_exists, (4, N_hh_exists) ] +&BEGIN_PROVIDER [ integer*2, pp_exists, (4, N_pp_exists) ] &BEGIN_PROVIDER [ integer, hh_shortcut, (0:N_hh_exists + 1) ] &BEGIN_PROVIDER [ integer, hh_nex ] implicit none @@ -1093,9 +934,9 @@ end function ! hh_nex : Total number of excitation operators ! END_DOC - integer,allocatable :: num(:,:) + integer*2,allocatable :: num(:,:) integer :: exc(0:2, 2, 2), degree, n, on, s, l, i - integer :: h1, h2, p1, p2 + integer*2 :: h1, h2, p1, p2 double precision :: phase logical, external :: excEq @@ -1121,40 +962,24 @@ end function hh_shortcut(0) = 1 hh_shortcut(1) = 1 - hh_exists(:,1) = (/1, num(1,1), 1, num(2,1)/) - pp_exists(:,1) = (/1, num(3,1), 1, num(4,1)/) + hh_exists(:,1) = (/1_2, num(1,1), 1_2, num(2,1)/) + pp_exists(:,1) = (/1_2, num(3,1), 1_2, num(4,1)/) s = 1 do i=2,n if(.not. excEq(num(1,i), num(1,s))) then s += 1 num(:, s) = num(:, i) - pp_exists(:,s) = (/1, num(3,s), 1, num(4,s)/) + pp_exists(:,s) = (/1_2, num(3,s), 1_2, num(4,s)/) if(hh_exists(2, hh_shortcut(0)) /= num(1,s) .or. & hh_exists(4, hh_shortcut(0)) /= num(2,s)) then hh_shortcut(0) += 1 hh_shortcut(hh_shortcut(0)) = s - hh_exists(:,hh_shortcut(0)) = (/1, num(1,s), 1, num(2,s)/) + hh_exists(:,hh_shortcut(0)) = (/1_2, num(1,s), 1_2, num(2,s)/) end if end if end do hh_shortcut(hh_shortcut(0)+1) = s+1 - if (hh_shortcut(0) > N_hh_exists) then - print *, 'Error in ', irp_here - print *, 'hh_shortcut(0) :', hh_shortcut(0) - print *, 'N_hh_exists : ', N_hh_exists - print *, 'Is your active space defined?' - stop - endif - - if (hh_shortcut(hh_shortcut(0)+1)-1 > N_pp_exists) then - print *, 'Error 1 in ', irp_here - print *, 'hh_shortcut(hh_shortcut(0)+1)-1 :', hh_shortcut(hh_shortcut(0)+1)-1 - print *, 'N_pp_exists : ', N_pp_exists - print *, 'Is your active space defined?' - stop - endif - do s=2,4,2 do i=1,hh_shortcut(0) if(hh_exists(s, i) == 0) then @@ -1165,7 +990,6 @@ end function end if end do - do i=1,hh_shortcut(hh_shortcut(0)+1)-1 if(pp_exists(s, i) == 0) then pp_exists(s-1, i) = 0 @@ -1181,7 +1005,7 @@ END_PROVIDER logical function excEq(exc1, exc2) implicit none - integer, intent(in) :: exc1(4), exc2(4) + integer*2, intent(in) :: exc1(4), exc2(4) integer :: i excEq = .false. do i=1, 4 @@ -1193,7 +1017,7 @@ end function integer function excCmp(exc1, exc2) implicit none - integer, intent(in) :: exc1(4), exc2(4) + integer*2, intent(in) :: exc1(4), exc2(4) integer :: i excCmp = 0 do i=1, 4 @@ -1212,8 +1036,8 @@ subroutine apply_hole_local(det, exc, res, ok, Nint) use bitmasks implicit none integer, intent(in) :: Nint - integer, intent(in) :: exc(4) - integer :: s1, s2, h1, h2 + integer*2, intent(in) :: exc(4) + integer*2 :: s1, s2, h1, h2 integer(bit_kind),intent(in) :: det(Nint, 2) integer(bit_kind),intent(out) :: res(Nint, 2) logical, intent(out) :: ok @@ -1249,8 +1073,8 @@ subroutine apply_particle_local(det, exc, res, ok, Nint) use bitmasks implicit none integer, intent(in) :: Nint - integer, intent(in) :: exc(4) - integer :: s1, s2, p1, p2 + integer*2, intent(in) :: exc(4) + integer*2 :: s1, s2, p1, p2 integer(bit_kind),intent(in) :: det(Nint, 2) integer(bit_kind),intent(out) :: res(Nint, 2) logical, intent(out) :: ok diff --git a/plugins/MRPT/MRPT_Utils.main.irp.f b/plugins/MRPT/MRPT_Utils.main.irp.f index 1b6efb4f..13c8228a 100644 --- a/plugins/MRPT/MRPT_Utils.main.irp.f +++ b/plugins/MRPT/MRPT_Utils.main.irp.f @@ -10,42 +10,34 @@ end subroutine routine_3 implicit none - integer :: i,j !provide fock_virt_total_spin_trace provide delta_ij print *, 'N_det = ', N_det print *, 'N_states = ', N_states - do i = 1, N_States - print*,'State',i - write(*,'(A12,X,I3,A3,XX,F20.16)') ' PT2 ', i,' = ', second_order_pt_new(i) - write(*,'(A12,X,I3,A3,XX,F22.16)') ' E ', i,' = ', psi_ref_average_value(i) - write(*,'(A12,X,I3,A3,XX,F22.16)') ' E+PT2 ', i,' = ', psi_ref_average_value(i)+second_order_pt_new(i) - write(*,'(A12,X,I3,A3,XX,F22.16)') ' E dressed ', i,' = ', CI_dressed_pt2_new_energy(i) - write(*,'(A12,X,I3,A3,XX,F20.16)') ' S^2 ', i,' = ', CI_dressed_pt2_new_eigenvectors_s2(i) - print*,'coef before and after' - do j = 1, N_det_ref - print*,psi_ref_coef(j,i),CI_dressed_pt2_new_eigenvectors(j,i) - enddo - enddo - if(save_heff_eigenvectors)then - call save_wavefunction_general(N_det_ref,N_states,psi_ref,N_det_ref,CI_dressed_pt2_new_eigenvectors) - endif - if(N_states.gt.1)then - print*, 'Energy differences : E(i) - E(0)' - do i = 2, N_States - print*,'State',i - write(*,'(A12,X,I3,A3,XX,F20.16)') ' S^2 ', i,' = ', CI_dressed_pt2_new_eigenvectors_s2(i) - write(*,'(A12,X,I3,A3,XX,F20.16)') 'Variational ', i,' = ', -(psi_ref_average_value(1) - psi_ref_average_value(i)) - write(*,'(A12,X,I3,A3,XX,F20.16)') 'Perturbative', i,' = ', -(psi_ref_average_value(1)+second_order_pt_new(1) - (psi_ref_average_value(i)+second_order_pt_new(i))) - write(*,'(A12,X,I3,A3,XX,F20.16)') 'Dressed ', i,' = ', -( CI_dressed_pt2_new_energy(1) - CI_dressed_pt2_new_energy(i) ) - enddo - endif + print *, 'PT2 = ', second_order_pt_new(1) + print *, 'E = ', CI_energy(1) + print *, 'E+PT2 = ', CI_energy(1)+second_order_pt_new(1) + print *,'****** DIAGONALIZATION OF DRESSED MATRIX ******' + print *, 'E dressed= ', CI_dressed_pt2_new_energy(1) end subroutine routine_2 implicit none - provide electronic_psi_ref_average_value + integer :: i + do i = 1, n_core_inact_orb + print*,fock_core_inactive_total(i,1,1),fock_core_inactive(i) + enddo + double precision :: accu + accu = 0.d0 + do i = 1, n_act_orb + integer :: j_act_orb + j_act_orb = list_act(i) + accu += one_body_dm_mo_alpha(j_act_orb,j_act_orb,1) + print*,one_body_dm_mo_alpha(j_act_orb,j_act_orb,1),one_body_dm_mo_beta(j_act_orb,j_act_orb,1) + enddo + print*,'accu = ',accu + end diff --git a/plugins/MRPT/NEEDED_CHILDREN_MODULES b/plugins/MRPT/NEEDED_CHILDREN_MODULES index 041b0136..7340c609 100644 --- a/plugins/MRPT/NEEDED_CHILDREN_MODULES +++ b/plugins/MRPT/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -MRPT_Utils Selectors_full Psiref_CAS Generators_CAS +MRPT_Utils Selectors_full Generators_full diff --git a/plugins/MRPT/print_1h2p.irp.f b/plugins/MRPT/print_1h2p.irp.f index f20f12b6..d10e1fb5 100644 --- a/plugins/MRPT/print_1h2p.irp.f +++ b/plugins/MRPT/print_1h2p.irp.f @@ -6,53 +6,46 @@ program print_1h2p end subroutine routine - implicit none - provide one_anhil_one_creat_inact_virt - -end - -subroutine routine_2 - implicit none - integer :: i,j,degree - double precision :: hij - do i =1, n_core_inact_orb - write(*,'(I3,x,100(F16.10,X))')list_core_inact(i),fock_core_inactive_total_spin_trace(list_core_inact(i),1) - enddo - print*,'' - do i =1, n_virt_orb - write(*,'(I3,x,100(F16.10,X))')list_virt(i),fock_virt_total_spin_trace(list_virt(i),1) - enddo - stop - do i = 1, n_virt_orb - do j = 1, n_inact_orb - if(dabs(one_anhil_one_creat_inact_virt(j,i,1)) .lt. 1.d-10)cycle - write(*,'(I3,x,I3,X,100(F16.10,X))')list_virt(i),list_inact(j),one_anhil_one_creat_inact_virt(j,i,1) - enddo - enddo - - -end - -subroutine routine_3 implicit none double precision,allocatable :: matrix_1h2p(:,:,:) - double precision :: accu(2) - allocate (matrix_1h2p(N_det_ref,N_det_ref,N_states)) + allocate (matrix_1h2p(N_det,N_det,N_states)) integer :: i,j,istate - accu = 0.d0 - matrix_1h2p = 0.d0 -!call H_apply_mrpt_1h2p(matrix_1h2p,N_det_ref) - call give_1h2p_contrib(matrix_1h2p) - do istate = 1, N_states - do i = 1, N_det - do j = 1, N_det - accu(istate) += matrix_1h2p(i,j,istate) * psi_coef(i,istate) * psi_coef(j,istate) + do i = 1, N_det + do j = 1, N_det + do istate = 1, N_states + matrix_1h2p(i,j,istate) = 0.d0 enddo enddo - print*,accu(istate) enddo - call contrib_1h2p_dm_based(accu) - print*,accu(:) + if(.False.)then + call give_1h2p_contrib(matrix_1h2p) + double precision :: accu + accu = 0.d0 + do i = 1, N_det + do j = 1, N_det + accu += matrix_1h2p(i,j,1) * psi_coef(i,1) * psi_coef(j,1) + enddo + enddo + print*, 'second order ', accu + endif + + if(.True.)then + do i = 1, N_det + do j = 1, N_det + do istate = 1, N_states + matrix_1h2p(i,j,istate) = 0.d0 + enddo + enddo + enddo + call give_1h2p_new(matrix_1h2p) + accu = 0.d0 + do i = 1, N_det + do j = 1, N_det + accu += matrix_1h2p(i,j,1) * psi_coef(i,1) * psi_coef(j,1) + enddo + enddo + endif + print*, 'third order ', accu deallocate (matrix_1h2p) end diff --git a/plugins/MRPT_Utils/EZFIO.cfg b/plugins/MRPT_Utils/EZFIO.cfg index cb16fcea..2fcc26ad 100644 --- a/plugins/MRPT_Utils/EZFIO.cfg +++ b/plugins/MRPT_Utils/EZFIO.cfg @@ -5,10 +5,3 @@ interface: ezfio,provider,ocaml default: True -[save_heff_eigenvectors] -type: logical -doc: If true, save the eigenvectors of the dressed matrix at the end of the MRPT calculation -interface: ezfio,provider,ocaml -default: False - - diff --git a/plugins/MRPT_Utils/H_apply.irp.f b/plugins/MRPT_Utils/H_apply.irp.f index a7adc480..6f17ab05 100644 --- a/plugins/MRPT_Utils/H_apply.irp.f +++ b/plugins/MRPT_Utils/H_apply.irp.f @@ -23,7 +23,6 @@ print s s = H_apply("mrpt_1h") s.filter_only_1h() -s.unset_skip() s.data["parameters"] = ", delta_ij_, Ndet" s.data["declarations"] += """ integer, intent(in) :: Ndet @@ -44,7 +43,6 @@ print s s = H_apply("mrpt_1p") s.filter_only_1p() -s.unset_skip() s.data["parameters"] = ", delta_ij_, Ndet" s.data["declarations"] += """ integer, intent(in) :: Ndet @@ -65,7 +63,6 @@ print s s = H_apply("mrpt_1h1p") s.filter_only_1h1p() -s.unset_skip() s.data["parameters"] = ", delta_ij_, Ndet" s.data["declarations"] += """ integer, intent(in) :: Ndet @@ -86,7 +83,6 @@ print s s = H_apply("mrpt_2p") s.filter_only_2p() -s.unset_skip() s.data["parameters"] = ", delta_ij_, Ndet" s.data["declarations"] += """ integer, intent(in) :: Ndet @@ -107,7 +103,6 @@ print s s = H_apply("mrpt_2h") s.filter_only_2h() -s.unset_skip() s.data["parameters"] = ", delta_ij_, Ndet" s.data["declarations"] += """ integer, intent(in) :: Ndet @@ -129,7 +124,6 @@ print s s = H_apply("mrpt_1h2p") s.filter_only_1h2p() -s.unset_skip() s.data["parameters"] = ", delta_ij_, Ndet" s.data["declarations"] += """ integer, intent(in) :: Ndet @@ -150,7 +144,6 @@ print s s = H_apply("mrpt_2h1p") s.filter_only_2h1p() -s.unset_skip() s.data["parameters"] = ", delta_ij_, Ndet" s.data["declarations"] += """ integer, intent(in) :: Ndet @@ -171,7 +164,6 @@ print s s = H_apply("mrpt_2h2p") s.filter_only_2h2p() -s.unset_skip() s.data["parameters"] = ", delta_ij_, Ndet" s.data["declarations"] += """ integer, intent(in) :: Ndet diff --git a/plugins/MRPT_Utils/MRMP2_density.irp.f b/plugins/MRPT_Utils/MRMP2_density.irp.f deleted file mode 100644 index 1051edf9..00000000 --- a/plugins/MRPT_Utils/MRMP2_density.irp.f +++ /dev/null @@ -1,46 +0,0 @@ -BEGIN_PROVIDER [double precision, MRMP2_density, (mo_tot_num_align, mo_tot_num)] - implicit none - integer :: i,j,k,l - double precision :: accu, mp2_dm(mo_tot_num) - MRMP2_density = one_body_dm_mo - call give_2h2p_density(mp2_dm) - accu = 0.d0 - do i = 1, n_virt_orb - j = list_virt(i) - accu += mp2_dm(j) - MRMP2_density(j,j)+= mp2_dm(j) - enddo - -END_PROVIDER - -subroutine give_2h2p_density(mp2_density_diag_alpha_beta) - implicit none - double precision, intent(out) :: mp2_density_diag_alpha_beta(mo_tot_num) - integer :: i,j,k,l,m - integer :: iorb,jorb,korb,lorb - - double precision :: get_mo_bielec_integral - double precision :: direct_int - double precision :: coef_double - - mp2_density_diag_alpha_beta = 0.d0 - do k = 1, n_virt_orb - korb = list_virt(k) - do i = 1, n_inact_orb - iorb = list_inact(i) - do j = 1, n_inact_orb - jorb = list_inact(j) - do l = 1, n_virt_orb - lorb = list_virt(l) - direct_int = get_mo_bielec_integral(iorb,jorb,korb,lorb ,mo_integrals_map) - coef_double = direct_int/(fock_core_inactive_total_spin_trace(iorb,1) + fock_core_inactive_total_spin_trace(jorb,1) & - -fock_virt_total_spin_trace(korb,1) - fock_virt_total_spin_trace(lorb,1)) - mp2_density_diag_alpha_beta(korb) += coef_double * coef_double - enddo - enddo - enddo - print*, mp2_density_diag_alpha_beta(korb) - enddo - -end - diff --git a/plugins/MRPT_Utils/density_matrix_based.irp.f b/plugins/MRPT_Utils/density_matrix_based.irp.f deleted file mode 100644 index ac135807..00000000 --- a/plugins/MRPT_Utils/density_matrix_based.irp.f +++ /dev/null @@ -1,193 +0,0 @@ -subroutine contrib_1h2p_dm_based(accu) - implicit none - integer :: i_i,i_r,i_v,i_a,i_b - integer :: i,r,v,a,b - integer :: ispin,jspin - integer :: istate - double precision, intent(out) :: accu(N_states) - double precision :: active_int(n_act_orb,2) - double precision :: delta_e(n_act_orb,2,N_states) - double precision :: get_mo_bielec_integral - accu = 0.d0 -!do i_i = 1, 1 - do i_i = 1, n_inact_orb - i = list_inact(i_i) -! do i_r = 1, 1 - do i_r = 1, n_virt_orb - r = list_virt(i_r) -! do i_v = 1, 1 - do i_v = 1, n_virt_orb - v = list_virt(i_v) - do i_a = 1, n_act_orb - a = list_act(i_a) - active_int(i_a,1) = get_mo_bielec_integral(i,a,r,v,mo_integrals_map) ! direct - active_int(i_a,2) = get_mo_bielec_integral(i,a,v,r,mo_integrals_map) ! exchange - do istate = 1, N_states - do jspin=1, 2 - delta_e(i_a,jspin,istate) = one_anhil(i_a,jspin,istate) & - - fock_virt_total_spin_trace(r,istate) & - - fock_virt_total_spin_trace(v,istate) & - + fock_core_inactive_total_spin_trace(i,istate) - delta_e(i_a,jspin,istate) = 1.d0/delta_e(i_a,jspin,istate) - enddo - enddo - enddo - do i_a = 1, n_act_orb - a = list_act(i_a) - do i_b = 1, n_act_orb -! do i_b = i_a, i_a - b = list_act(i_b) - do ispin = 1, 2 ! spin of (i --> r) - do jspin = 1, 2 ! spin of (a --> v) - if(ispin == jspin .and. r.le.v)cycle ! condition not to double count - do istate = 1, N_states - if(ispin == jspin)then - accu(istate) += (active_int(i_a,1) - active_int(i_a,2)) * one_body_dm_mo_spin_index(a,b,istate,ispin) & - * (active_int(i_b,1) - active_int(i_b,2)) & - * delta_e(i_a,jspin,istate) - else - accu(istate) += active_int(i_a,1) * one_body_dm_mo_spin_index(a,b,istate,ispin) * delta_e(i_a,ispin,istate) & - * active_int(i_b,1) - endif - enddo - enddo - enddo - enddo - enddo - enddo - enddo - enddo - - -end - -subroutine contrib_2h1p_dm_based(accu) - implicit none - integer :: i_i,i_j,i_v,i_a,i_b - integer :: i,j,v,a,b - integer :: ispin,jspin - integer :: istate - double precision, intent(out) :: accu(N_states) - double precision :: active_int(n_act_orb,2) - double precision :: delta_e(n_act_orb,2,N_states) - double precision :: get_mo_bielec_integral - accu = 0.d0 - do i_i = 1, n_inact_orb - i = list_inact(i_i) - do i_j = 1, n_inact_orb - j = list_inact(i_j) - do i_v = 1, n_virt_orb - v = list_virt(i_v) - do i_a = 1, n_act_orb - a = list_act(i_a) - active_int(i_a,1) = get_mo_bielec_integral(i,j,v,a,mo_integrals_map) ! direct - active_int(i_a,2) = get_mo_bielec_integral(i,j,a,v,mo_integrals_map) ! exchange - do istate = 1, N_states - do jspin=1, 2 -! delta_e(i_a,jspin,istate) = -! - delta_e(i_a,jspin,istate) = one_creat(i_a,jspin,istate) - fock_virt_total_spin_trace(v,istate) & - + fock_core_inactive_total_spin_trace(i,istate) & - + fock_core_inactive_total_spin_trace(j,istate) - delta_e(i_a,jspin,istate) = 1.d0/delta_e(i_a,jspin,istate) - enddo - enddo - enddo - do i_a = 1, n_act_orb - a = list_act(i_a) - do i_b = 1, n_act_orb -! do i_b = i_a, i_a - b = list_act(i_b) - do ispin = 1, 2 ! spin of (i --> v) - do jspin = 1, 2 ! spin of (j --> a) - if(ispin == jspin .and. i.le.j)cycle ! condition not to double count - do istate = 1, N_states - if(ispin == jspin)then - accu(istate) += (active_int(i_a,1) - active_int(i_a,2)) * one_body_dm_dagger_mo_spin_index(a,b,istate,ispin) & - * (active_int(i_b,1) - active_int(i_b,2)) & - * delta_e(i_a,jspin,istate) - else - accu(istate) += active_int(i_a,1) * one_body_dm_dagger_mo_spin_index(a,b,istate,ispin) * delta_e(i_a,ispin,istate) & - * active_int(i_b,1) - endif - enddo - enddo - enddo - enddo - enddo - enddo - enddo - enddo - - -end - - -subroutine contrib_2p_dm_based(accu) - implicit none - integer :: i_r,i_v,i_a,i_b,i_c,i_d - integer :: r,v,a,b,c,d - integer :: ispin,jspin - integer :: istate - double precision, intent(out) :: accu(N_states) - double precision :: active_int(n_act_orb,n_act_orb,2) - double precision :: delta_e(n_act_orb,n_act_orb,2,2,N_states) - double precision :: get_mo_bielec_integral - accu = 0.d0 - do i_r = 1, n_virt_orb - r = list_virt(i_r) - do i_v = 1, n_virt_orb - v = list_virt(i_v) - do i_a = 1, n_act_orb - a = list_act(i_a) - do i_b = 1, n_act_orb - b = list_act(i_b) - active_int(i_a,i_b,1) = get_mo_bielec_integral(a,b,r,v,mo_integrals_map) ! direct - active_int(i_a,i_b,2) = get_mo_bielec_integral(a,b,v,r,mo_integrals_map) ! direct - do istate = 1, N_states - do jspin=1, 2 ! spin of i_a - do ispin = 1, 2 ! spin of i_b - delta_e(i_a,i_b,jspin,ispin,istate) = two_anhil(i_a,i_b,jspin,ispin,istate) & - - fock_virt_total_spin_trace(r,istate) & - - fock_virt_total_spin_trace(v,istate) - delta_e(i_a,i_b,jspin,ispin,istate) = 1.d0/delta_e(i_a,i_b,jspin,ispin,istate) - enddo - enddo - enddo - enddo - enddo - ! diagonal terms - do i_a = 1, n_act_orb - a = list_act(i_a) - do i_b = 1, n_act_orb - b = list_act(i_b) - do ispin = 1, 2 ! spin of (a --> r) - do jspin = 1, 2 ! spin of (b --> v) - if(ispin == jspin .and. r.le.v)cycle ! condition not to double count - if(ispin == jspin .and. a.le.b)cycle ! condition not to double count - do istate = 1, N_states - if(ispin == jspin)then - double precision :: contrib_spin - if(ispin == 1)then - contrib_spin = two_body_dm_aa_diag_act(i_a,i_b) - else - contrib_spin = two_body_dm_bb_diag_act(i_a,i_b) - endif - accu(istate) += (active_int(i_a,i_b,1) - active_int(i_a,i_b,2)) * contrib_spin & - * (active_int(i_a,i_b,1) - active_int(i_a,i_b,2)) & - * delta_e(i_a,i_b,ispin,jspin,istate) - else - accu(istate) += 0.5d0 * active_int(i_a,i_b,1) * two_body_dm_ab_diag_act(i_a,i_b) * delta_e(i_a,i_b,ispin,jspin,istate) & - * active_int(i_a,i_b,1) - endif - enddo - enddo - enddo - enddo - enddo - enddo - enddo - - -end - diff --git a/plugins/MRPT_Utils/energies_cas.irp.f b/plugins/MRPT_Utils/energies_cas.irp.f index e8d19166..ac399ce7 100644 --- a/plugins/MRPT_Utils/energies_cas.irp.f +++ b/plugins/MRPT_Utils/energies_cas.irp.f @@ -1,9 +1,9 @@ BEGIN_PROVIDER [ double precision, energy_cas_dyall, (N_states)] implicit none integer :: i - double precision :: energies(N_states) + double precision :: energies(N_states_diag) do i = 1, N_states - call u0_H_dyall_u0(energies,psi_active,psi_ref_coef,n_det_ref,psi_det_size,psi_det_size,N_states,i) + call u0_H_dyall_u0(energies,psi_active,psi_coef,n_det,psi_det_size,psi_det_size,N_states_diag,i) energy_cas_dyall(i) = energies(i) print*, 'energy_cas_dyall(i)', energy_cas_dyall(i) enddo @@ -13,72 +13,38 @@ END_PROVIDER BEGIN_PROVIDER [ double precision, energy_cas_dyall_no_exchange, (N_states)] implicit none integer :: i - double precision :: energies(N_states) + double precision :: energies(N_states_diag) do i = 1, N_states - call u0_H_dyall_u0_no_exchange(energies,psi_active,psi_ref_coef,n_det_ref,psi_det_size,psi_det_size,N_states,i) + call u0_H_dyall_u0_no_exchange(energies,psi_active,psi_coef,n_det,psi_det_size,psi_det_size,N_states_diag,i) energy_cas_dyall_no_exchange(i) = energies(i) print*, 'energy_cas_dyall(i)_no_exchange', energy_cas_dyall_no_exchange(i) enddo END_PROVIDER -BEGIN_PROVIDER [ double precision, energy_cas_dyall_no_exchange_bis, (N_states)] - implicit none - integer :: i,j - double precision :: energies(N_states) - integer(bit_kind), allocatable :: psi_in_ref(:,:,:) - allocate (psi_in_ref(N_int,2,n_det_ref)) - integer(bit_kind), allocatable :: psi_in_active(:,:,:) - allocate (psi_in_active(N_int,2,n_det_ref)) - double precision, allocatable :: psi_ref_coef_in(:, :) - allocate(psi_ref_coef_in(N_det_ref, N_states)) - - do i = 1, N_det_ref - do j = 1, N_int - psi_in_ref(j,1,i) = psi_ref(j,1,i) - psi_in_ref(j,2,i) = psi_ref(j,2,i) - - psi_in_active(j,1,i) = psi_active(j,1,i) - psi_in_active(j,2,i) = psi_active(j,2,i) - enddo - do j = 1, N_states - psi_ref_coef_in(i,j) = psi_ref_coef(i,j) - enddo - enddo - do i = 1, N_states - call u0_H_dyall_u0_no_exchange_bis(energies,psi_in_ref,psi_ref_coef_in,n_det_ref,n_det_ref,n_det_ref,N_states,i) - energy_cas_dyall_no_exchange_bis(i) = energies(i) - print*, 'energy_cas_dyall(i)_no_exchange_bis', energy_cas_dyall_no_exchange_bis(i) - enddo - deallocate (psi_in_ref) - deallocate (psi_in_active) - deallocate(psi_ref_coef_in) -END_PROVIDER - - BEGIN_PROVIDER [ double precision, one_creat, (n_act_orb,2,N_states)] implicit none integer :: i,j integer :: ispin integer :: orb, hole_particle,spin_exc - double precision :: norm_out(N_states) + double precision :: norm_out(N_states_diag) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) - allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) use bitmasks integer :: iorb integer :: state_target - double precision :: energies(n_states) + double precision :: energies(n_states_diag) do iorb = 1,n_act_orb do ispin = 1,2 orb = list_act(iorb) hole_particle = 1 spin_exc = ispin - do i = 1, n_det_ref - do j = 1, n_states - psi_in_out_coef(i,j) = psi_ref_coef(i,j) + do i = 1, n_det + do j = 1, n_states_diag + psi_in_out_coef(i,j) = psi_coef(i,j) enddo do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) @@ -87,9 +53,9 @@ BEGIN_PROVIDER [ double precision, one_creat, (n_act_orb,2,N_states)] enddo do state_target = 1,N_states call apply_exc_to_psi(orb,hole_particle,spin_exc, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) - one_creat(iorb,ispin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + one_creat(iorb,ispin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo enddo @@ -102,23 +68,23 @@ BEGIN_PROVIDER [ double precision, one_anhil, (n_act_orb,2,N_states)] integer :: i,j integer :: ispin integer :: orb, hole_particle,spin_exc - double precision :: norm_out(N_states) + double precision :: norm_out(N_states_diag) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) integer :: iorb integer :: state_target - double precision :: energies(n_states) + double precision :: energies(n_states_diag) do iorb = 1,n_act_orb do ispin = 1,2 orb = list_act(iorb) hole_particle = -1 spin_exc = ispin - do i = 1, n_det_ref - do j = 1, n_states - psi_in_out_coef(i,j) = psi_ref_coef(i,j) + do i = 1, n_det + do j = 1, n_states_diag + psi_in_out_coef(i,j) = psi_coef(i,j) enddo do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) @@ -127,9 +93,9 @@ BEGIN_PROVIDER [ double precision, one_anhil, (n_act_orb,2,N_states)] enddo do state_target = 1, N_states call apply_exc_to_psi(orb,hole_particle,spin_exc, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) - one_anhil(iorb,ispin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + one_anhil(iorb,ispin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo enddo @@ -143,15 +109,15 @@ BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2,N_states) integer :: ispin,jspin integer :: orb_i, hole_particle_i,spin_exc_i integer :: orb_j, hole_particle_j,spin_exc_j - double precision :: norm_out(N_states) + double precision :: norm_out(N_states_diag) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) integer :: iorb,jorb integer :: state_target - double precision :: energies(n_states) + double precision :: energies(n_states_diag) do iorb = 1,n_act_orb do ispin = 1,2 orb_i = list_act(iorb) @@ -162,9 +128,9 @@ BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2,N_states) orb_j = list_act(jorb) hole_particle_j = 1 spin_exc_j = jspin - do i = 1, n_det_ref - do j = 1, n_states - psi_in_out_coef(i,j) = psi_ref_coef(i,j) + do i = 1, n_det + do j = 1, n_states_diag + psi_in_out_coef(i,j) = psi_coef(i,j) enddo do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) @@ -173,11 +139,11 @@ BEGIN_PROVIDER [ double precision, two_creat, (n_act_orb,n_act_orb,2,2,N_states) enddo do state_target = 1 , N_states call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) - two_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + two_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo enddo @@ -193,16 +159,16 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2,N_states) integer :: ispin,jspin integer :: orb_i, hole_particle_i,spin_exc_i integer :: orb_j, hole_particle_j,spin_exc_j - double precision :: norm_out(N_states) + double precision :: norm_out(N_states_diag) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) integer :: iorb,jorb integer :: state_target state_target = 1 - double precision :: energies(n_states) + double precision :: energies(n_states_diag) do iorb = 1,n_act_orb do ispin = 1,2 orb_i = list_act(iorb) @@ -213,23 +179,21 @@ BEGIN_PROVIDER [ double precision, two_anhil, (n_act_orb,n_act_orb,2,2,N_states) orb_j = list_act(jorb) hole_particle_j = -1 spin_exc_j = jspin - do i = 1, n_det_ref - do j = 1, n_states - psi_in_out_coef(i,j) = psi_ref_coef(i,j) + do i = 1, n_det + do j = 1, n_states_diag + psi_in_out_coef(i,j) = psi_coef(i,j) enddo do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) psi_in_out(j,2,i) = psi_active(j,2,i) enddo enddo - do state_target = 1 , N_states - call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) - two_anhil(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) - enddo + call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + two_anhil(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo enddo @@ -244,15 +208,15 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2 integer :: ispin,jspin integer :: orb_i, hole_particle_i,spin_exc_i integer :: orb_j, hole_particle_j,spin_exc_j - double precision :: norm_out(N_states) + double precision :: norm_out(N_states_diag) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) integer :: iorb,jorb integer :: state_target - double precision :: energies(n_states) + double precision :: energies(n_states_diag) do iorb = 1,n_act_orb do ispin = 1,2 orb_i = list_act(iorb) @@ -263,9 +227,9 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2 orb_j = list_act(jorb) hole_particle_j = -1 spin_exc_j = jspin - do i = 1, n_det_ref - do j = 1, n_states - psi_in_out_coef(i,j) = psi_ref_coef(i,j) + do i = 1, n_det + do j = 1, n_states_diag + psi_in_out_coef(i,j) = psi_coef(i,j) enddo do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) @@ -274,16 +238,16 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2 enddo do state_target = 1, N_states call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - !if(orb_i == orb_j .and. ispin .ne. jspin)then - call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + if(orb_i == orb_j .and. ispin .ne. jspin)then + call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) one_anhil_one_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) - !else - ! call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) - ! one_anhil_one_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) - !endif + else + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + one_anhil_one_creat(iorb,jorb,ispin,jspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) + endif enddo enddo enddo @@ -293,24 +257,23 @@ BEGIN_PROVIDER [ double precision, one_anhil_one_creat, (n_act_orb,n_act_orb,2,2 END_PROVIDER - BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)] -&BEGIN_PROVIDER [ double precision, two_anhil_one_creat_norm, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)] +BEGIN_PROVIDER [ double precision, two_anhil_one_creat, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)] implicit none integer :: i,j integer :: ispin,jspin,kspin integer :: orb_i, hole_particle_i,spin_exc_i integer :: orb_j, hole_particle_j,spin_exc_j integer :: orb_k, hole_particle_k,spin_exc_k - double precision :: norm_out(N_states) + double precision :: norm_out(N_states_diag) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) integer :: iorb,jorb integer :: korb integer :: state_target - double precision :: energies(n_states) + double precision :: energies(n_states_diag) do iorb = 1,n_act_orb do ispin = 1,2 orb_i = list_act(iorb) @@ -326,9 +289,9 @@ END_PROVIDER orb_k = list_act(korb) hole_particle_k = -1 spin_exc_k = kspin - do i = 1, n_det_ref - do j = 1, n_states - psi_in_out_coef(i,j) = psi_ref_coef(i,j) + do i = 1, n_det + do j = 1, n_states_diag + psi_in_out_coef(i,j) = psi_coef(i,j) enddo do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) @@ -338,14 +301,13 @@ END_PROVIDER do state_target = 1, N_states call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) - two_anhil_one_creat(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) - two_anhil_one_creat_norm(iorb,jorb,korb,ispin,jspin,kspin,state_target) = norm_out(state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + two_anhil_one_creat(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo enddo @@ -357,70 +319,23 @@ END_PROVIDER END_PROVIDER - - BEGIN_PROVIDER [ double precision, two_anhil_one_creat_spin_average, (n_act_orb,n_act_orb,n_act_orb,N_states)] +BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)] implicit none integer :: i,j integer :: ispin,jspin,kspin integer :: orb_i, hole_particle_i,spin_exc_i integer :: orb_j, hole_particle_j,spin_exc_j integer :: orb_k, hole_particle_k,spin_exc_k - double precision :: norm_out(N_states) + double precision :: norm_out(N_states_diag) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) integer :: iorb,jorb integer :: korb integer :: state_target - double precision :: energies(n_states) - double precision :: accu - do iorb = 1,n_act_orb - orb_i = list_act(iorb) - do jorb = 1, n_act_orb - orb_j = list_act(jorb) - do korb = 1, n_act_orb - orb_k = list_act(korb) - do state_target = 1, N_states - accu = 0.d0 - do ispin = 1,2 - do jspin = 1,2 - do kspin = 1,2 - two_anhil_one_creat_spin_average(iorb,jorb,korb,state_target) += two_anhil_one_creat(iorb,jorb,korb,ispin,jspin,kspin,state_target)* & - two_anhil_one_creat_norm(iorb,jorb,korb,ispin,jspin,kspin,state_target) - accu += two_anhil_one_creat_norm(iorb,jorb,korb,ispin,jspin,kspin,state_target) - enddo - enddo - enddo - two_anhil_one_creat_spin_average(iorb,jorb,korb,state_target) = two_anhil_one_creat_spin_average(iorb,jorb,korb,state_target) /accu - enddo - enddo - enddo - enddo - deallocate(psi_in_out,psi_in_out_coef) - -END_PROVIDER - - - BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)] -&BEGIN_PROVIDER [ double precision, two_creat_one_anhil_norm, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)] -implicit none - integer :: i,j - integer :: ispin,jspin,kspin - integer :: orb_i, hole_particle_i,spin_exc_i - integer :: orb_j, hole_particle_j,spin_exc_j - integer :: orb_k, hole_particle_k,spin_exc_k - double precision :: norm_out(N_states) - integer(bit_kind), allocatable :: psi_in_out(:,:,:) - double precision, allocatable :: psi_in_out_coef(:,:) - use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) - - integer :: iorb,jorb - integer :: korb - integer :: state_target - double precision :: energies(n_states) + double precision :: energies(n_states_diag) do iorb = 1,n_act_orb do ispin = 1,2 orb_i = list_act(iorb) @@ -436,27 +351,24 @@ implicit none orb_k = list_act(korb) hole_particle_k = -1 spin_exc_k = kspin - do i = 1, n_det_ref - do j = 1, n_states - psi_in_out_coef(i,j) = psi_ref_coef(i,j) + do i = 1, n_det + do j = 1, n_states_diag + psi_in_out_coef(i,j) = psi_coef(i,j) enddo do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) psi_in_out(j,2,i) = psi_active(j,2,i) enddo enddo - - do state_target = 1, N_states - call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + do state_target = 1, N_states call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) - two_creat_one_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) - two_creat_one_anhil_norm(iorb,jorb,korb,ispin,jspin,kspin,state_target) = norm_out(state_target) -! print*, norm_out(state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + two_creat_one_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo enddo @@ -468,136 +380,6 @@ implicit none END_PROVIDER - - BEGIN_PROVIDER [ double precision, two_creat_one_anhil_spin_average, (n_act_orb,n_act_orb,n_act_orb,N_states)] -implicit none - integer :: i,j - integer :: ispin,jspin,kspin - integer :: orb_i, hole_particle_i,spin_exc_i - integer :: orb_j, hole_particle_j,spin_exc_j - integer :: orb_k, hole_particle_k,spin_exc_k - double precision :: norm_out(N_states) - integer(bit_kind), allocatable :: psi_in_out(:,:,:) - double precision, allocatable :: psi_in_out_coef(:,:) - use bitmasks - allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det_ref,N_states)) - - integer :: iorb,jorb - integer :: korb - integer :: state_target - double precision :: energies(n_states),accu - do iorb = 1,n_act_orb - orb_i = list_act(iorb) - do jorb = 1, n_act_orb - orb_j = list_act(jorb) - do korb = 1, n_act_orb - orb_k = list_act(korb) - do state_target = 1, N_states - accu = 0.d0 - do ispin = 1,2 - do jspin = 1,2 - do kspin = 1,2 - two_creat_one_anhil_spin_average(iorb,jorb,korb,state_target) += two_creat_one_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) * & - two_creat_one_anhil_norm(iorb,jorb,korb,ispin,jspin,kspin,state_target) - accu += two_creat_one_anhil_norm(iorb,jorb,korb,ispin,jspin,kspin,state_target) - print*, accu - enddo - enddo - enddo - two_creat_one_anhil_spin_average(iorb,jorb,korb,state_target) = two_creat_one_anhil_spin_average(iorb,jorb,korb,state_target) / accu - enddo - enddo - enddo - enddo - deallocate(psi_in_out,psi_in_out_coef) - -END_PROVIDER - -!BEGIN_PROVIDER [ double precision, two_creat_one_anhil, (n_act_orb,n_act_orb,n_act_orb,N_states)] -!implicit none -!integer :: i,j -!integer :: ispin,jspin,kspin -!integer :: orb_i, hole_particle_i,spin_exc_i -!integer :: orb_j, hole_particle_j,spin_exc_j -!integer :: orb_k, hole_particle_k,spin_exc_k -!double precision :: norm_out(N_states) -!integer(bit_kind), allocatable :: psi_in_out(:,:,:) -!double precision, allocatable :: psi_in_out_coef(:,:) -!use bitmasks -!allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) - -!integer :: iorb,jorb -!integer :: korb -!integer :: state_target -!double precision :: energies(n_states) -!double precision :: norm_spins(2,2,N_states), energies_spins(2,2,N_states) -!double precision :: thresh_norm -!thresh_norm = 1.d-10 -!do iorb = 1,n_act_orb -! orb_i = list_act(iorb) -! hole_particle_i = 1 -! do jorb = 1, n_act_orb -! orb_j = list_act(jorb) -! hole_particle_j = 1 -! do korb = 1, n_act_orb -! orb_k = list_act(korb) -! hole_particle_k = -1 - -! ! loop on the spins -! ! By definition, orb_i is the particle of spin ispin -! ! a^+_{ispin , orb_i} -! do ispin = 1, 2 -! do jspin = 1, 2 -! ! By definition, orb_j and orb_k are the couple of particle/hole of spin jspin -! ! a^+_{jspin , orb_j} a_{jspin , orb_k} -! ! norm_spins(ispin,jspin) :: norm of the wave function a^+_{ispin , orb_i} a^+_{jspin , orb_j} a_{jspin , orb_k} | Psi > -! ! energies_spins(ispin,jspin) :: Dyall energu of the wave function a^+_{ispin , orb_i} a^+_{jspin , orb_j} a_{jspin , orb_k} | Psi > -! do i = 1, n_det_ref -! do j = 1, n_states -! psi_in_out_coef(i,j) = psi_ref_coef(i,j) -! enddo -! do j = 1, N_int -! psi_in_out(j,1,i) = psi_active(j,1,i) -! psi_in_out(j,2,i) = psi_active(j,2,i) -! enddo -! enddo -! do state_target = 1, N_states -! ! hole :: hole_particle_k, jspin -! call apply_exc_to_psi(orb_k,hole_particle_k,jspin, & -! norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) -! call apply_exc_to_psi(orb_j,hole_particle_j,jspin, & -! norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) -! call apply_exc_to_psi(orb_i,hole_particle_i,ispin, & -! norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) -! if(dabs(norm_out(state_target)).lt.thresh_norm)then -! norm_spins(ispin,jspin,state_target) = 0.d0 -! else -! norm_spins(ispin,jspin,state_target) = 1.d0 -! endif -! call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) -! energies_spins(ispin,jspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) -! enddo -! enddo -! enddo -! integer :: icount -! ! averaging over all possible spin permutations with Heaviside norm -! do state_target = 1, N_states -! icount = 0 -! do jspin = 1, 2 -! do ispin = 1, 2 -! icount += 1 -! two_creat_one_anhil(iorb,jorb,korb,state_target) = energies_spins(ispin,jspin,state_target) * norm_spins(ispin,jspin,state_target) -! enddo -! enddo -! two_creat_one_anhil(iorb,jorb,korb,state_target) = two_creat_one_anhil(iorb,jorb,korb,state_target) / dble(icount) -! enddo -! enddo -! enddo -!enddo -!deallocate(psi_in_out,psi_in_out_coef) - -!END_PROVIDER - BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2,2,2,N_states)] implicit none integer :: i,j @@ -605,16 +387,16 @@ BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2 integer :: orb_i, hole_particle_i,spin_exc_i integer :: orb_j, hole_particle_j,spin_exc_j integer :: orb_k, hole_particle_k,spin_exc_k - double precision :: norm_out(N_states) + double precision :: norm_out(N_states_diag) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) integer :: iorb,jorb integer :: korb integer :: state_target - double precision :: energies(n_states) + double precision :: energies(n_states_diag) do iorb = 1,n_act_orb do ispin = 1,2 orb_i = list_act(iorb) @@ -630,9 +412,9 @@ BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2 orb_k = list_act(korb) hole_particle_k = 1 spin_exc_k = kspin - do i = 1, n_det_ref - do j = 1, n_states - psi_in_out_coef(i,j) = psi_ref_coef(i,j) + do i = 1, n_det + do j = 1, n_states_diag + psi_in_out_coef(i,j) = psi_coef(i,j) enddo do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) @@ -641,13 +423,13 @@ BEGIN_PROVIDER [ double precision, three_creat, (n_act_orb,n_act_orb,n_act_orb,2 enddo do state_target = 1, N_states call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) - three_creat(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + three_creat(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo enddo @@ -666,16 +448,16 @@ BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2 integer :: orb_i, hole_particle_i,spin_exc_i integer :: orb_j, hole_particle_j,spin_exc_j integer :: orb_k, hole_particle_k,spin_exc_k - double precision :: norm_out(N_states) + double precision :: norm_out(N_states_diag) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) integer :: iorb,jorb integer :: korb integer :: state_target - double precision :: energies(n_states) + double precision :: energies(n_states_diag) do iorb = 1,n_act_orb do ispin = 1,2 orb_i = list_act(iorb) @@ -691,9 +473,9 @@ BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2 orb_k = list_act(korb) hole_particle_k = -1 spin_exc_k = kspin - do i = 1, n_det_ref - do j = 1, n_states - psi_in_out_coef(i,j) = psi_ref_coef(i,j) + do i = 1, n_det + do j = 1, n_states_diag + psi_in_out_coef(i,j) = psi_coef(i,j) enddo do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) @@ -702,13 +484,13 @@ BEGIN_PROVIDER [ double precision, three_anhil, (n_act_orb,n_act_orb,n_act_orb,2 enddo do state_target = 1, N_states call apply_exc_to_psi(orb_i,hole_particle_i,spin_exc_i, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) call apply_exc_to_psi(orb_j,hole_particle_j,spin_exc_j, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) call apply_exc_to_psi(orb_k,hole_particle_k,spin_exc_k, & - norm_out,psi_in_out,psi_in_out_coef, n_det_ref,n_det_ref,n_det_ref,N_states) - call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) - three_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall_no_exchange(state_target) - energies(state_target) + norm_out,psi_in_out,psi_in_out_coef, n_det,n_det,n_det,N_states_diag) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) + three_anhil(iorb,jorb,korb,ispin,jspin,kspin,state_target) = energy_cas_dyall(state_target) - energies(state_target) enddo enddo enddo @@ -729,32 +511,24 @@ END_PROVIDER integer :: ispin,jspin integer :: orb_i, hole_particle_i integer :: orb_v - double precision :: norm_out(N_states) + double precision :: norm_out(N_states_diag) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) - integer(bit_kind), allocatable :: psi_in_active(:,:,:) - allocate (psi_in_active(N_int,2,n_det_ref)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) integer :: iorb,jorb,i_ok integer :: state_target - double precision :: energies(n_states) - double precision :: hij,hij_test + double precision :: energies(n_states_diag) + double precision :: hij double precision :: norm(N_states,2),norm_no_inv(N_states,2),norm_bis(N_states,2) double precision :: energies_alpha_beta(N_states,2) double precision :: thresh_norm - integer :: other_spin(2) - other_spin(1) = 2 - other_spin(2) = 1 - thresh_norm = 1.d-20 + thresh_norm = 1.d-10 -!do i = 1, N_det_ref -! print*, psi_ref_coef(i,1) -!enddo do vorb = 1,n_virt_orb @@ -767,10 +541,10 @@ END_PROVIDER do state_target =1 , N_states one_anhil_one_creat_inact_virt_norm(iorb,vorb,state_target,ispin) = 0.d0 enddo - do i = 1, n_det_ref + do i = 1, n_det do j = 1, N_int - psi_in_out(j,1,i) = psi_ref(j,1,i) - psi_in_out(j,2,i) = psi_ref(j,2,i) + psi_in_out(j,1,i) = psi_det(j,1,i) + psi_in_out(j,2,i) = psi_det(j,2,i) enddo call do_mono_excitation(psi_in_out(1,1,i),orb_i,orb_v,ispin,i_ok) if(i_ok.ne.1)then @@ -778,12 +552,11 @@ END_PROVIDER call debug_det(psi_in_out,N_int) print*, 'pb, i_ok ne 0 !!!' endif - call i_H_j(psi_in_out(1,1,i),psi_ref(1,1,i),N_int,hij) - integer :: exc(0:2,2,2) - double precision :: phase - call get_mono_excitation(psi_in_out(1,1,i),psi_ref(1,1,i),exc,phase,N_int) + call i_H_j(psi_in_out(1,1,i),psi_det(1,1,i),N_int,hij) do j = 1, n_states - psi_in_out_coef(i,j) = psi_ref_coef(i,j)* hij * phase + double precision :: coef,contrib + coef = psi_coef(i,j) !* psi_coef(i,j) + psi_in_out_coef(i,j) = sign(coef,psi_coef(i,j)) * hij norm(j,ispin) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j) enddo enddo @@ -794,36 +567,38 @@ END_PROVIDER one_anhil_one_creat_inact_virt_norm(iorb,vorb,j,ispin) = 0.d0 else norm_no_inv(j,ispin) = norm(j,ispin) + one_anhil_one_creat_inact_virt_norm(iorb,vorb,j,ispin) = 1.d0 / norm(j,ispin) norm(j,ispin) = 1.d0/dsqrt(norm(j,ispin)) endif enddo - integer :: iorb_annil,hole_particle,spin_exc,orb - double precision :: norm_out_bis(N_states) - do i = 1, N_det_ref + do i = 1, N_det do j = 1, N_states psi_in_out_coef(i,j) = psi_in_out_coef(i,j) * norm(j,ispin) norm_bis(j,ispin) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j) enddo - enddo - - do i = 1, N_det_ref do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) psi_in_out(j,2,i) = psi_active(j,2,i) enddo enddo do state_target = 1, N_states - energies_alpha_beta(state_target, ispin) = 0.d0 + energies_alpha_beta(state_target, ispin) = - mo_bielec_integral_jj_exchange(orb_i,orb_v) +! energies_alpha_beta(state_target, ispin) = 0.d0 if(norm(state_target,ispin) .ne. 0.d0 .and. dabs(norm_no_inv(state_target,ispin)) .gt. thresh_norm)then - call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) energies_alpha_beta(state_target, ispin) += energies(state_target) endif enddo enddo ! ispin do state_target = 1, N_states if((norm_no_inv(state_target,1) + norm_no_inv(state_target,2)) .ne. 0.d0)then - one_anhil_one_creat_inact_virt(iorb,vorb,state_target) = energy_cas_dyall_no_exchange(state_target) - & - ( energies_alpha_beta(state_target,1) + energies_alpha_beta(state_target,2) ) & +! one_anhil_one_creat_inact_virt(iorb,vorb,state_target) = 0.5d0 * & +! ( energy_cas_dyall(state_target) - energies_alpha_beta(state_target,1) + & +! energy_cas_dyall(state_target) - energies_alpha_beta(state_target,2) ) +! print*, energies_alpha_beta(state_target,1) , energies_alpha_beta(state_target,2) +! print*, norm_bis(state_target,1) , norm_bis(state_target,2) + one_anhil_one_creat_inact_virt(iorb,vorb,state_target) = energy_cas_dyall(state_target) - & + ( energies_alpha_beta(state_target,1) + energies_alpha_beta(state_target,2) ) & /( norm_bis(state_target,1) + norm_bis(state_target,2) ) else one_anhil_one_creat_inact_virt(iorb,vorb,state_target) = 0.d0 @@ -841,15 +616,15 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta integer :: i,iorb,j integer :: ispin,jspin integer :: orb_i, hole_particle_i - double precision :: norm_out(N_states) + double precision :: norm_out(N_states_diag) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) integer :: jorb,i_ok,aorb,orb_a integer :: state_target - double precision :: energies(n_states) + double precision :: energies(n_states_diag) double precision :: hij double precision :: norm(N_states,2),norm_no_inv(N_states,2) double precision :: energies_alpha_beta(N_states,2) @@ -857,7 +632,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta double precision :: thresh_norm - thresh_norm = 1.d-20 + thresh_norm = 1.d-10 do aorb = 1,n_act_orb orb_a = list_act(aorb) @@ -870,10 +645,10 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta norm = 0.d0 norm_bis = 0.d0 do ispin = 1,2 - do i = 1, n_det_ref + do i = 1, n_det do j = 1, N_int - psi_in_out(j,1,i) = psi_ref(j,1,i) - psi_in_out(j,2,i) = psi_ref(j,2,i) + psi_in_out(j,1,i) = psi_det(j,1,i) + psi_in_out(j,2,i) = psi_det(j,2,i) enddo call do_mono_excitation(psi_in_out(1,1,i),orb_i,orb_a,ispin,i_ok) if(i_ok.ne.1)then @@ -881,11 +656,11 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta psi_in_out_coef(i,j) = 0.d0 enddo else - call i_H_j(psi_in_out(1,1,i),psi_ref(1,1,i),N_int,hij) + call i_H_j(psi_in_out(1,1,i),psi_det(1,1,i),N_int,hij) do j = 1, n_states double precision :: coef,contrib - coef = psi_ref_coef(i,j) !* psi_ref_coef(i,j) - psi_in_out_coef(i,j) = sign(coef,psi_ref_coef(i,j)) * hij + coef = psi_coef(i,j) !* psi_coef(i,j) + psi_in_out_coef(i,j) = sign(coef,psi_coef(i,j)) * hij norm(j,ispin) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j) enddo endif @@ -900,7 +675,7 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta endif enddo double precision :: norm_bis(N_states,2) - do i = 1, N_det_ref + do i = 1, N_det do j = 1, N_states psi_in_out_coef(i,j) = psi_in_out_coef(i,j) * norm(j,ispin) norm_bis(j,ispin) += psi_in_out_coef(i,j)* psi_in_out_coef(i,j) @@ -913,20 +688,24 @@ BEGIN_PROVIDER [ double precision, one_anhil_inact, (n_inact_orb,n_act_orb,N_Sta do state_target = 1, N_states energies_alpha_beta(state_target, ispin) = 0.d0 if(norm(state_target,ispin) .ne. 0.d0 .and. dabs(norm_no_inv(state_target,ispin)) .gt. thresh_norm)then - call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) energies_alpha_beta(state_target, ispin) += energies(state_target) endif enddo enddo ! ispin do state_target = 1, N_states if((norm_no_inv(state_target,1) + norm_no_inv(state_target,2)) .ne. 0.d0)then -! one_anhil_inact(iorb,aorb,state_target) = energy_cas_dyall(state_target) - & - one_anhil_inact(iorb,aorb,state_target) = energy_cas_dyall_no_exchange(state_target) - & + one_anhil_inact(iorb,aorb,state_target) = energy_cas_dyall(state_target) - & ( energies_alpha_beta(state_target,1) + energies_alpha_beta(state_target,2) ) & /( norm_bis(state_target,1) + norm_bis(state_target,2) ) else one_anhil_inact(iorb,aorb,state_target) = 0.d0 endif +! print*, '********' +! print*, energies_alpha_beta(state_target,1) , energies_alpha_beta(state_target,2) +! print*, norm_bis(state_target,1) , norm_bis(state_target,2) +! print*, one_anhil_inact(iorb,aorb,state_target) +! print*, one_creat(aorb,1,state_target) enddo enddo enddo @@ -940,15 +719,15 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State integer :: ispin,jspin integer :: orb_i, hole_particle_i integer :: orb_v - double precision :: norm_out(N_states) + double precision :: norm_out(N_states_diag) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) use bitmasks - allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag)) integer :: iorb,jorb,i_ok,aorb,orb_a integer :: state_target - double precision :: energies(n_states) + double precision :: energies(n_states_diag) double precision :: hij double precision :: norm(N_states,2),norm_no_inv(N_states,2) double precision :: energies_alpha_beta(N_states,2) @@ -956,7 +735,7 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State double precision :: thresh_norm - thresh_norm = 1.d-20 + thresh_norm = 1.d-10 do aorb = 1,n_act_orb orb_a = list_act(aorb) @@ -969,10 +748,10 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State norm = 0.d0 norm_bis = 0.d0 do ispin = 1,2 - do i = 1, n_det_ref + do i = 1, n_det do j = 1, N_int - psi_in_out(j,1,i) = psi_ref(j,1,i) - psi_in_out(j,2,i) = psi_ref(j,2,i) + psi_in_out(j,1,i) = psi_det(j,1,i) + psi_in_out(j,2,i) = psi_det(j,2,i) enddo call do_mono_excitation(psi_in_out(1,1,i),orb_a,orb_v,ispin,i_ok) if(i_ok.ne.1)then @@ -980,21 +759,16 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State psi_in_out_coef(i,j) = 0.d0 enddo else - call i_H_j(psi_in_out(1,1,i),psi_ref(1,1,i),N_int,hij) + call i_H_j(psi_in_out(1,1,i),psi_det(1,1,i),N_int,hij) do j = 1, n_states - double precision :: contrib - psi_in_out_coef(i,j) = psi_ref_coef(i,j) * hij + double precision :: coef,contrib + coef = psi_coef(i,j) !* psi_coef(i,j) + psi_in_out_coef(i,j) = sign(coef,psi_coef(i,j)) * hij norm(j,ispin) += psi_in_out_coef(i,j) * psi_in_out_coef(i,j) - !if(orb_a == 6 .and. orb_v == 12)then - ! print*, j,psi_ref_coef(i,j),psi_in_out_coef(i,j) - !endif enddo endif enddo do j = 1, N_states -! if(orb_a == 6 .and. orb_v == 12)then -! print*, 'norm',norm(j,ispin) -! endif if (dabs(norm(j,ispin)) .le. thresh_norm)then norm(j,ispin) = 0.d0 norm_no_inv(j,ispin) = norm(j,ispin) @@ -1004,7 +778,7 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State endif enddo double precision :: norm_bis(N_states,2) - do i = 1, N_det_ref + do i = 1, N_det do j = 1, N_states psi_in_out_coef(i,j) = psi_in_out_coef(i,j) * norm(j,ispin) norm_bis(j,ispin) += psi_in_out_coef(i,j)* psi_in_out_coef(i,j) @@ -1017,18 +791,18 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State do state_target = 1, N_states energies_alpha_beta(state_target, ispin) = 0.d0 if(norm(state_target,ispin) .ne. 0.d0 .and. dabs(norm_no_inv(state_target,ispin)) .gt. thresh_norm)then - call u0_H_dyall_u0_no_exchange(energies,psi_in_out,psi_in_out_coef,n_det_ref,n_det_ref,n_det_ref,N_states,state_target) + call u0_H_dyall_u0(energies,psi_in_out,psi_in_out_coef,n_det,n_det,n_det,N_states_diag,state_target) +! print*, energies(state_target) energies_alpha_beta(state_target, ispin) += energies(state_target) endif enddo enddo ! ispin do state_target = 1, N_states if((norm_no_inv(state_target,1) + norm_no_inv(state_target,2)) .ne. 0.d0)then - one_creat_virt(aorb,vorb,state_target) = energy_cas_dyall_no_exchange(state_target) - & + one_creat_virt(aorb,vorb,state_target) = energy_cas_dyall(state_target) - & ( energies_alpha_beta(state_target,1) + energies_alpha_beta(state_target,2) ) & /( norm_bis(state_target,1) + norm_bis(state_target,2) ) else -! one_creat_virt(aorb,vorb,state_target) = 0.5d0 * (one_anhil(aorb, 1,state_target) + one_anhil(aorb, 2,state_target) ) one_creat_virt(aorb,vorb,state_target) = 0.d0 endif ! print*, '********' @@ -1043,54 +817,50 @@ BEGIN_PROVIDER [ double precision, one_creat_virt, (n_act_orb,n_virt_orb,N_State END_PROVIDER -subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from_1h1p_singles) + + BEGIN_PROVIDER [ double precision, one_anhil_one_creat_inact_virt_bis, (n_inact_orb,n_virt_orb,N_det,N_States)] +&BEGIN_PROVIDER [ double precision, corr_e_from_1h1p, (N_States)] implicit none - double precision , intent(inout) :: matrix_1h1p(N_det_ref,N_det_ref,N_states) - double precision , intent(out) :: e_corr_from_1h1p_singles(N_states) integer :: i,vorb,j integer :: ispin,jspin integer :: orb_i, hole_particle_i integer :: orb_v - double precision :: norm_out(N_states),diag_elem(N_det_ref),interact_psi0(N_det_ref) + double precision :: norm_out(N_states_diag),diag_elem(N_det),interact_psi0(N_det) double precision :: delta_e_inact_virt(N_states) integer(bit_kind), allocatable :: psi_in_out(:,:,:) double precision, allocatable :: psi_in_out_coef(:,:) - double precision, allocatable :: H_matrix(:,:),eigenvectors(:,:),eigenvalues(:),interact_cas(:,:) - double precision, allocatable :: delta_e_det(:,:) + double precision, allocatable :: H_matrix(:,:),eigenvectors(:,:),eigenvalues(:) use bitmasks - allocate (psi_in_out(N_int,2,n_det_ref),psi_in_out_coef(n_det_ref,N_states),H_matrix(N_det_ref+1,N_det_ref+1)) - allocate (eigenvectors(size(H_matrix,1),N_det_ref+1)) - allocate (eigenvalues(N_det_ref+1),interact_cas(N_det_ref,N_det_ref)) - allocate (delta_e_det(N_det_ref,N_det_ref)) + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag),H_matrix(N_det+1,N_det+1)) + allocate (eigenvectors(size(H_matrix,1),N_det+1)) + allocate (eigenvalues(N_det+1)) integer :: iorb,jorb,i_ok integer :: state_target - double precision :: energies(n_states) + double precision :: energies(n_states_diag) double precision :: hij double precision :: energies_alpha_beta(N_states,2) - double precision :: lamda_pt2(N_det_ref) double precision :: accu(N_states),norm - double precision :: amplitudes_alpha_beta(N_det_ref,2) - double precision :: delta_e_alpha_beta(N_det_ref,2) - double precision :: coef_array(N_states) - double precision :: coef_perturb(N_det_ref) - double precision :: coef_perturb_bis(N_det_ref) + double precision :: amplitudes_alpha_beta(N_det,2) + double precision :: delta_e_alpha_beta(N_det,2) + corr_e_from_1h1p = 0.d0 do vorb = 1,n_virt_orb orb_v = list_virt(vorb) do iorb = 1, n_inact_orb orb_i = list_inact(iorb) +! print*, '---------------------------------------------------------------------------' do j = 1, N_states delta_e_inact_virt(j) = fock_core_inactive_total_spin_trace(orb_i,j) & - fock_virt_total_spin_trace(orb_v,j) enddo do ispin = 1,2 - do i = 1, n_det_ref + do i = 1, n_det do j = 1, N_int - psi_in_out(j,1,i) = psi_ref(j,1,i) - psi_in_out(j,2,i) = psi_ref(j,2,i) + psi_in_out(j,1,i) = psi_det(j,1,i) + psi_in_out(j,2,i) = psi_det(j,2,i) enddo call do_mono_excitation(psi_in_out(1,1,i),orb_i,orb_v,ispin,i_ok) if(i_ok.ne.1)then @@ -1099,11 +869,9 @@ subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from print*, 'pb, i_ok ne 0 !!!' endif interact_psi0(i) = 0.d0 - do j = 1 , N_det_ref - call i_H_j(psi_in_out(1,1,i),psi_ref(1,1,j),N_int,hij) - call get_delta_e_dyall(psi_ref(1,1,j),psi_in_out(1,1,i),coef_array,hij,delta_e_det(i,j)) - interact_cas(i,j) = hij - interact_psi0(i) += hij * psi_ref_coef(j,1) + do j = 1 , N_det + call i_H_j(psi_in_out(1,1,i),psi_det(1,1,j),N_int,hij) + interact_psi0(i) += hij * psi_coef(j,1) enddo do j = 1, N_int psi_in_out(j,1,i) = psi_active(j,1,i) @@ -1115,27 +883,181 @@ subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from do state_target = 1, N_states ! Building the Hamiltonian matrix H_matrix(1,1) = energy_cas_dyall(state_target) - do i = 1, N_det_ref + do i = 1, N_det ! interaction with psi0 - H_matrix(1,i+1) = interact_psi0(i)!* psi_ref_coef(i,state_target) - H_matrix(i+1,1) = interact_psi0(i)!* psi_ref_coef(i,state_target) + H_matrix(1,i+1) = interact_psi0(i)!* psi_coef(i,state_target) + H_matrix(i+1,1) = interact_psi0(i)!* psi_coef(i,state_target) ! diagonal elements H_matrix(i+1,i+1) = diag_elem(i) - delta_e_inact_virt(state_target) ! print*, 'H_matrix(i+1,i+1)',H_matrix(i+1,i+1) - do j = i+1, N_det_ref + do j = i+1, N_det call i_H_j_dyall(psi_in_out(1,1,i),psi_in_out(1,1,j),N_int,hij) H_matrix(i+1,j+1) = hij !0.d0 ! H_matrix(j+1,i+1) = hij !0.d0 ! enddo enddo - call lapack_diag(eigenvalues,eigenvectors,H_matrix,size(H_matrix,1),N_det_ref+1) + print*, '***' + do i = 1, N_det+1 + write(*,'(100(F16.10,X))')H_matrix(i,:) + enddo + call lapack_diag(eigenvalues,eigenvectors,H_matrix,size(H_matrix,1),N_det+1) + corr_e_from_1h1p(state_target) += eigenvalues(1) - energy_cas_dyall(state_target) + norm = 0.d0 + do i = 1, N_det + psi_in_out_coef(i,state_target) = eigenvectors(i+1,1)/eigenvectors(1,1) +!! if(dabs(psi_coef(i,state_target)*) .gt. 1.d-8)then + if(dabs(psi_in_out_coef(i,state_target)) .gt. 1.d-8)then +! if(dabs(interact_psi0(i)) .gt. 1.d-8)then + delta_e_alpha_beta(i,ispin) = H_matrix(1,i+1) / psi_in_out_coef(i,state_target) +! delta_e_alpha_beta(i,ispin) = interact_psi0(i) / psi_in_out_coef(i,state_target) + amplitudes_alpha_beta(i,ispin) = psi_in_out_coef(i,state_target) / psi_coef(i,state_target) + else + amplitudes_alpha_beta(i,ispin) = 0.d0 + delta_e_alpha_beta(i,ispin) = delta_e_inact_virt(state_target) + endif +!! one_anhil_one_creat_inact_virt_bis(iorb,vorb,i,ispin,state_target) = amplitudes_alpha_beta(i,ispin) + norm += psi_in_out_coef(i,state_target) * psi_in_out_coef(i,state_target) + enddo + print*, 'Coef ' + write(*,'(100(X,F16.10))')psi_coef(1:N_det,state_target) + write(*,'(100(X,F16.10))')psi_in_out_coef(:,state_target) + double precision :: coef_tmp(N_det) + do i = 1, N_det + coef_tmp(i) = psi_coef(i,1) * interact_psi0(i) / delta_e_alpha_beta(i,ispin) + enddo + write(*,'(100(X,F16.10))')coef_tmp(:) + print*, 'naked interactions' + write(*,'(100(X,F16.10))')interact_psi0(:) + print*, '' + + print*, 'norm ',norm + norm = 1.d0/(norm) + accu(state_target) = 0.d0 + do i = 1, N_det + accu(state_target) += psi_in_out_coef(i,state_target) * psi_in_out_coef(i,state_target) * H_matrix(i+1,i+1) + do j = i+1, N_det + accu(state_target) += 2.d0 * psi_in_out_coef(i,state_target) * psi_in_out_coef(j,state_target) * H_matrix(i+1,j+1) + enddo + enddo + accu(state_target) = accu(state_target) * norm + print*, delta_e_inact_virt(state_target) + print*, eigenvalues(1),accu(state_target),eigenvectors(1,1) + print*, energy_cas_dyall(state_target) - accu(state_target), one_anhil_one_creat_inact_virt(iorb,vorb,state_target) + delta_e_inact_virt(state_target) + + enddo + enddo ! ispin + do state_target = 1, N_states + do i = 1, N_det + one_anhil_one_creat_inact_virt_bis(iorb,vorb,i,state_target) = 0.5d0 * & + ( delta_e_alpha_beta(i,1) + delta_e_alpha_beta(i,1)) + enddo + enddo + print*, '***' + write(*,'(100(X,F16.10))') + write(*,'(100(X,F16.10))')delta_e_alpha_beta(:,2) + ! write(*,'(100(X,F16.10))')one_anhil_one_creat_inact_virt_bis(iorb,vorb,:,1,:) + ! write(*,'(100(X,F16.10))')one_anhil_one_creat_inact_virt_bis(iorb,vorb,:,2,:) + print*, '---------------------------------------------------------------------------' + enddo + enddo + deallocate(psi_in_out,psi_in_out_coef,H_matrix,eigenvectors,eigenvalues) + print*, 'corr_e_from_1h1p,',corr_e_from_1h1p(:) + +END_PROVIDER + +subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from_1h1p_singles) + implicit none + double precision , intent(inout) :: matrix_1h1p(N_det,N_det,N_states) + double precision , intent(out) :: e_corr_from_1h1p_singles(N_states) + integer :: i,vorb,j + integer :: ispin,jspin + integer :: orb_i, hole_particle_i + integer :: orb_v + double precision :: norm_out(N_states_diag),diag_elem(N_det),interact_psi0(N_det) + double precision :: delta_e_inact_virt(N_states) + integer(bit_kind), allocatable :: psi_in_out(:,:,:) + double precision, allocatable :: psi_in_out_coef(:,:) + double precision, allocatable :: H_matrix(:,:),eigenvectors(:,:),eigenvalues(:),interact_cas(:,:) + double precision, allocatable :: delta_e_det(:,:) + use bitmasks + allocate (psi_in_out(N_int,2,n_det),psi_in_out_coef(n_det,N_states_diag),H_matrix(N_det+1,N_det+1)) + allocate (eigenvectors(size(H_matrix,1),N_det+1)) + allocate (eigenvalues(N_det+1),interact_cas(N_det,N_det)) + allocate (delta_e_det(N_det,N_det)) + + integer :: iorb,jorb,i_ok + integer :: state_target + double precision :: energies(n_states_diag) + double precision :: hij + double precision :: energies_alpha_beta(N_states,2) + double precision :: lamda_pt2(N_det) + + + double precision :: accu(N_states),norm + double precision :: amplitudes_alpha_beta(N_det,2) + double precision :: delta_e_alpha_beta(N_det,2) + double precision :: coef_array(N_states) + double precision :: coef_perturb(N_det) + double precision :: coef_perturb_bis(N_det) + + do vorb = 1,n_virt_orb + orb_v = list_virt(vorb) + do iorb = 1, n_inact_orb + orb_i = list_inact(iorb) + do j = 1, N_states + delta_e_inact_virt(j) = fock_core_inactive_total_spin_trace(orb_i,j) & + - fock_virt_total_spin_trace(orb_v,j) + enddo + do ispin = 1,2 + do i = 1, n_det + do j = 1, N_int + psi_in_out(j,1,i) = psi_det(j,1,i) + psi_in_out(j,2,i) = psi_det(j,2,i) + enddo + call do_mono_excitation(psi_in_out(1,1,i),orb_i,orb_v,ispin,i_ok) + if(i_ok.ne.1)then + print*, orb_i,orb_v + call debug_det(psi_in_out,N_int) + print*, 'pb, i_ok ne 0 !!!' + endif + interact_psi0(i) = 0.d0 + do j = 1 , N_det + call i_H_j(psi_in_out(1,1,i),psi_det(1,1,j),N_int,hij) + call get_delta_e_dyall(psi_det(1,1,j),psi_in_out(1,1,i),coef_array,hij,delta_e_det(i,j)) + interact_cas(i,j) = hij + interact_psi0(i) += hij * psi_coef(j,1) + enddo + do j = 1, N_int + psi_in_out(j,1,i) = psi_active(j,1,i) + psi_in_out(j,2,i) = psi_active(j,2,i) + enddo + call i_H_j_dyall(psi_active(1,1,i),psi_active(1,1,i),N_int,hij) + diag_elem(i) = hij + enddo + do state_target = 1, N_states + ! Building the Hamiltonian matrix + H_matrix(1,1) = energy_cas_dyall(state_target) + do i = 1, N_det + ! interaction with psi0 + H_matrix(1,i+1) = interact_psi0(i)!* psi_coef(i,state_target) + H_matrix(i+1,1) = interact_psi0(i)!* psi_coef(i,state_target) + ! diagonal elements + H_matrix(i+1,i+1) = diag_elem(i) - delta_e_inact_virt(state_target) +! print*, 'H_matrix(i+1,i+1)',H_matrix(i+1,i+1) + do j = i+1, N_det + call i_H_j_dyall(psi_in_out(1,1,i),psi_in_out(1,1,j),N_int,hij) + H_matrix(i+1,j+1) = hij !0.d0 ! + H_matrix(j+1,i+1) = hij !0.d0 ! + enddo + enddo + call lapack_diag(eigenvalues,eigenvectors,H_matrix,size(H_matrix,1),N_det+1) e_corr_from_1h1p_singles(state_target) += eigenvalues(1) - energy_cas_dyall(state_target) - do i = 1, N_det_ref + do i = 1, N_det psi_in_out_coef(i,state_target) = eigenvectors(i+1,1)/eigenvectors(1,1) coef_perturb(i) = 0.d0 - do j = 1, N_det_ref - coef_perturb(i) += psi_ref_coef(j,state_target) * interact_cas(i,j) *1.d0/delta_e_det(i,j) + do j = 1, N_det + coef_perturb(i) += psi_coef(j,state_target) * interact_cas(i,j) *1.d0/delta_e_det(i,j) enddo coef_perturb_bis(i) = interact_psi0(i) / (eigenvalues(1) - H_matrix(i+1,i+1)) if(dabs(interact_psi0(i)) .gt. 1.d-12)then @@ -1146,38 +1068,38 @@ subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from enddo if(dabs(eigenvalues(1) - energy_cas_dyall(state_target)).gt.1.d-10)then print*, '' - do i = 1, N_det_ref+1 + do i = 1, N_det+1 write(*,'(100(F16.10))') H_matrix(i,:) enddo accu = 0.d0 - do i = 1, N_det_ref + do i = 1, N_det accu(state_target) += psi_in_out_coef(i,state_target) * interact_psi0(i) enddo print*, '' print*, 'e corr diagonal ',accu(state_target) accu = 0.d0 - do i = 1, N_det_ref + do i = 1, N_det accu(state_target) += coef_perturb(i) * interact_psi0(i) enddo print*, 'e corr perturb ',accu(state_target) accu = 0.d0 - do i = 1, N_det_ref + do i = 1, N_det accu(state_target) += coef_perturb_bis(i) * interact_psi0(i) enddo print*, 'e corr perturb EN',accu(state_target) print*, '' print*, 'coef diagonalized' - write(*,'(100(F16.10,1X))')psi_in_out_coef(:,state_target) + write(*,'(100(F16.10,X))')psi_in_out_coef(:,state_target) print*, 'coef_perturb' - write(*,'(100(F16.10,1X))')coef_perturb(:) + write(*,'(100(F16.10,X))')coef_perturb(:) print*, 'coef_perturb EN' - write(*,'(100(F16.10,1X))')coef_perturb_bis(:) + write(*,'(100(F16.10,X))')coef_perturb_bis(:) endif integer :: k - do k = 1, N_det_ref - do i = 1, N_det_ref + do k = 1, N_det + do i = 1, N_det matrix_1h1p(i,i,state_target) += interact_cas(k,i) * interact_cas(k,i) * lamda_pt2(k) - do j = i+1, N_det_ref + do j = i+1, N_det matrix_1h1p(i,j,state_target) += interact_cas(k,i) * interact_cas(k,j) * lamda_pt2(k) matrix_1h1p(j,i,state_target) += interact_cas(k,i) * interact_cas(k,j) * lamda_pt2(k) enddo diff --git a/plugins/MRPT_Utils/excitations_cas.irp.f b/plugins/MRPT_Utils/excitations_cas.irp.f index 9376e0cc..10cfe7c0 100644 --- a/plugins/MRPT_Utils/excitations_cas.irp.f +++ b/plugins/MRPT_Utils/excitations_cas.irp.f @@ -22,10 +22,9 @@ subroutine apply_exc_to_psi(orb,hole_particle,spin_exc, & integer :: elec_num_tab_local(2) integer :: i,j,accu_elec,k - integer(bit_kind) :: det_tmp(N_int), det_tmp_bis(N_int) + integer :: det_tmp(N_int), det_tmp_bis(N_int) double precision :: phase double precision :: norm_factor -! print*, orb,hole_particle,spin_exc elec_num_tab_local = 0 do i = 1, ndet @@ -37,7 +36,6 @@ subroutine apply_exc_to_psi(orb,hole_particle,spin_exc, & exit endif enddo -! print*, elec_num_tab_local(1),elec_num_tab_local(2) if(hole_particle == 1)then do i = 1, ndet call set_bit_to_integer(orb,psi_in_out(1,spin_exc,i),N_int) @@ -214,97 +212,52 @@ double precision function diag_H_mat_elem_no_elec_check(det_in,Nint) core_act += 2.d0 * mo_bielec_integral_jj(jorb,iorb) - mo_bielec_integral_jj_exchange(jorb,iorb) enddo enddo - -end +! print*,'core_act = ',core_act +! print*,'alpha_alpha = ',alpha_alpha +! print*,'alpha_beta = ',alpha_beta +! print*,'beta_beta = ',beta_beta +! print*,'mono_elec = ',mono_elec + +! do i = 1, n_core_inact_orb +! iorb = list_core_inact(i) +! diag_H_mat_elem_no_elec_check += 2.d0 * fock_core_inactive_total_spin_trace(iorb,1) +! enddo +!!!!!!!!!!!! +return +!!!!!!!!!!!! -double precision function diag_H_mat_elem_no_elec_check_no_spin(det_in,Nint) - implicit none - BEGIN_DOC - ! Computes - END_DOC - integer,intent(in) :: Nint - integer(bit_kind),intent(in) :: det_in(Nint,2) - - integer :: i, j, iorb, jorb - integer :: occ(Nint*bit_kind_size,2) - integer :: elec_num_tab_local(2) - - double precision :: core_act - double precision :: alpha_alpha - double precision :: alpha_beta - double precision :: beta_beta - double precision :: mono_elec - core_act = 0.d0 - alpha_alpha = 0.d0 - alpha_beta = 0.d0 - beta_beta = 0.d0 - mono_elec = 0.d0 - - diag_H_mat_elem_no_elec_check_no_spin = 0.d0 - call bitstring_to_list(det_in(1,1), occ(1,1), elec_num_tab_local(1), N_int) - call bitstring_to_list(det_in(1,2), occ(1,2), elec_num_tab_local(2), N_int) - ! alpha - alpha - do i = 1, elec_num_tab_local(1) - iorb = occ(i,1) - diag_H_mat_elem_no_elec_check_no_spin += mo_mono_elec_integral(iorb,iorb) - mono_elec += mo_mono_elec_integral(iorb,iorb) - do j = i+1, elec_num_tab_local(1) - jorb = occ(j,1) - diag_H_mat_elem_no_elec_check_no_spin += mo_bielec_integral_jj(jorb,iorb) - alpha_alpha += mo_bielec_integral_jj(jorb,iorb) + ! alpha - alpha + do i = 1, n_core_inact_orb + iorb = list_core_inact(i) + diag_H_mat_elem_no_elec_check += 1.d0 * mo_mono_elec_integral(iorb,iorb) + do j = i+1, n_core_inact_orb + jorb = list_core_inact(j) + diag_H_mat_elem_no_elec_check += 1.d0 * mo_bielec_integral_jj(jorb,iorb) - 1.d0 * mo_bielec_integral_jj_exchange(jorb,iorb) enddo - enddo + enddo - ! beta - beta - do i = 1, elec_num_tab_local(2) - iorb = occ(i,2) - diag_H_mat_elem_no_elec_check_no_spin += mo_mono_elec_integral(iorb,iorb) - mono_elec += mo_mono_elec_integral(iorb,iorb) - do j = i+1, elec_num_tab_local(2) - jorb = occ(j,2) - diag_H_mat_elem_no_elec_check_no_spin += mo_bielec_integral_jj(jorb,iorb) - beta_beta += mo_bielec_integral_jj(jorb,iorb) + do i = 1, n_core_inact_orb + iorb = list_core_inact(i) + diag_H_mat_elem_no_elec_check += 1.d0 * mo_mono_elec_integral(iorb,iorb) + do j = i+1, n_core_inact_orb + jorb = list_core_inact(j) + diag_H_mat_elem_no_elec_check += 1.d0 * mo_bielec_integral_jj(jorb,iorb) - 1.d0 * mo_bielec_integral_jj_exchange(jorb,iorb) enddo - enddo - + enddo - ! alpha - beta - do i = 1, elec_num_tab_local(2) - iorb = occ(i,2) - do j = 1, elec_num_tab_local(1) - jorb = occ(j,1) - diag_H_mat_elem_no_elec_check_no_spin += mo_bielec_integral_jj(jorb,iorb) - alpha_beta += mo_bielec_integral_jj(jorb,iorb) - enddo - enddo - - - ! alpha - core-act - do i = 1, elec_num_tab_local(1) - iorb = occ(i,1) + do i = 1, n_core_inact_orb + iorb = list_core_inact(i) do j = 1, n_core_inact_orb jorb = list_core_inact(j) - diag_H_mat_elem_no_elec_check_no_spin += 2.d0 * mo_bielec_integral_jj(jorb,iorb) - core_act += 2.d0 * mo_bielec_integral_jj(jorb,iorb) + diag_H_mat_elem_no_elec_check += 1.d0 * mo_bielec_integral_jj(jorb,iorb) enddo - enddo - - ! beta - core-act - do i = 1, elec_num_tab_local(2) - iorb = occ(i,2) - do j = 1, n_core_inact_orb - jorb = list_core_inact(j) - diag_H_mat_elem_no_elec_check_no_spin += 2.d0 * mo_bielec_integral_jj(jorb,iorb) - core_act += 2.d0 * mo_bielec_integral_jj(jorb,iorb) - enddo - enddo + enddo end - subroutine i_H_j_dyall(key_i,key_j,Nint,hij) use bitmasks implicit none @@ -436,133 +389,6 @@ subroutine i_H_j_dyall(key_i,key_j,Nint,hij) end -subroutine i_H_j_dyall_no_spin(key_i,key_j,Nint,hij) - use bitmasks - implicit none - BEGIN_DOC - ! Returns where i and j are determinants - END_DOC - integer, intent(in) :: Nint - integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) - double precision, intent(out) :: hij - - integer :: exc(0:2,2,2) - integer :: degree - double precision :: get_mo_bielec_integral - integer :: m,n,p,q - integer :: i,j,k - integer :: occ(Nint*bit_kind_size,2) - double precision :: diag_H_mat_elem_no_elec_check, phase,phase_2 - integer :: n_occ_ab(2) - logical :: has_mipi(Nint*bit_kind_size) - double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size) - PROVIDE mo_bielec_integrals_in_map mo_integrals_map - - ASSERT (Nint > 0) - ASSERT (Nint == N_int) - - hij = 0.d0 - !DIR$ FORCEINLINE - call get_excitation_degree(key_i,key_j,degree,Nint) - select case (degree) - case (2) - call get_double_excitation(key_i,key_j,exc,phase,Nint) - if (exc(0,1,1) == 1) then - ! Mono alpha, mono beta - if(exc(1,1,1) == exc(1,1,2) .and. exc(1,1,2) == exc(1,2,1) )then - hij = 0.d0 - else - hij = phase*get_mo_bielec_integral( & - exc(1,1,1), & - exc(1,1,2), & - exc(1,2,1), & - exc(1,2,2) ,mo_integrals_map) - endif - else if (exc(0,1,1) == 2) then - ! Double alpha - hij = phase*get_mo_bielec_integral( & - exc(1,1,1), & - exc(2,1,1), & - exc(1,2,1), & - exc(2,2,1) ,mo_integrals_map) - else if (exc(0,1,2) == 2) then - ! Double beta - hij = phase*get_mo_bielec_integral( & - exc(1,1,2), & - exc(2,1,2), & - exc(1,2,2), & - exc(2,2,2) ,mo_integrals_map) - endif - case (1) - call get_mono_excitation(key_i,key_j,exc,phase,Nint) - !DIR$ FORCEINLINE - call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) - has_mipi = .False. - if (exc(0,1,1) == 1) then - ! Mono alpha - m = exc(1,1,1) - p = exc(1,2,1) - do k = 1, n_occ_ab(1) - i = occ(k,1) - if (.not.has_mipi(i)) then - mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map) - miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map) - has_mipi(i) = .True. - endif - enddo - do k = 1, n_occ_ab(2) - i = occ(k,2) - if (.not.has_mipi(i)) then - mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map) - has_mipi(i) = .True. - endif - enddo - - do k = 1, n_occ_ab(1) - hij = hij + mipi(occ(k,1)) !- miip(occ(k,1)) - enddo - do k = 1, n_occ_ab(2) - hij = hij + mipi(occ(k,2)) - enddo - - else - ! Mono beta - m = exc(1,1,2) - p = exc(1,2,2) - do k = 1, n_occ_ab(2) - i = occ(k,2) - if (.not.has_mipi(i)) then - mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map) - miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map) - has_mipi(i) = .True. - endif - enddo - do k = 1, n_occ_ab(1) - i = occ(k,1) - if (.not.has_mipi(i)) then - mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map) - has_mipi(i) = .True. - endif - enddo - - do k = 1, n_occ_ab(1) - hij = hij + mipi(occ(k,1)) - enddo - do k = 1, n_occ_ab(2) - hij = hij + mipi(occ(k,2)) !- miip(occ(k,2)) - enddo - - endif - hij = phase*(hij + mo_mono_elec_integral(m,p) + fock_operator_active_from_core_inact(m,p) ) - - case (0) - double precision :: diag_H_mat_elem_no_elec_check_no_spin - hij = diag_H_mat_elem_no_elec_check_no_spin(key_i,Nint) - end select -end - - - subroutine u0_H_dyall_u0(energies,psi_in,psi_in_coef,ndet,dim_psi_in,dim_psi_coef,N_states_in,state_target) use bitmasks implicit none @@ -588,7 +414,6 @@ subroutine u0_H_dyall_u0(energies,psi_in,psi_in_coef,ndet,dim_psi_in,dim_psi_coe do j = 1, ndet if(psi_coef_tmp(j)==0.d0)cycle call i_H_j_dyall(psi_in(1,1,i),psi_in(1,1,j),N_int,hij) -! call i_H_j_dyall_no_spin(psi_in(1,1,i),psi_in(1,1,j),N_int,hij) accu += psi_coef_tmp(i) * psi_coef_tmp(j) * hij enddo enddo @@ -677,7 +502,6 @@ subroutine i_H_j_dyall_no_exchange(key_i,key_j,Nint,hij) integer :: n_occ_ab(2) logical :: has_mipi(Nint*bit_kind_size) double precision :: mipi(Nint*bit_kind_size) - double precision :: diag_H_mat_elem PROVIDE mo_bielec_integrals_in_map mo_integrals_map ASSERT (Nint > 0) @@ -774,12 +598,9 @@ subroutine i_H_j_dyall_no_exchange(key_i,key_j,Nint,hij) endif hij = phase*(hij + mo_mono_elec_integral(m,p) + fock_operator_active_from_core_inact(m,p) ) -! hij = phase*(hij + mo_mono_elec_integral(m,p) ) case (0) hij = diag_H_mat_elem_no_elec_check_no_exchange(key_i,Nint) -! hij = diag_H_mat_elem(key_i,Nint) -! hij = 0.d0 end select end @@ -804,7 +625,7 @@ double precision function diag_H_mat_elem_no_elec_check_no_exchange(det_in,Nint) ! alpha - alpha do i = 1, elec_num_tab_local(1) iorb = occ(i,1) - diag_H_mat_elem_no_elec_check_no_exchange += mo_mono_elec_integral(iorb,iorb) !+ fock_operator_active_from_core_inact(iorb,iorb) + diag_H_mat_elem_no_elec_check_no_exchange += mo_mono_elec_integral(iorb,iorb) do j = i+1, elec_num_tab_local(1) jorb = occ(j,1) diag_H_mat_elem_no_elec_check_no_exchange += mo_bielec_integral_jj(jorb,iorb) @@ -814,7 +635,7 @@ double precision function diag_H_mat_elem_no_elec_check_no_exchange(det_in,Nint) ! beta - beta do i = 1, elec_num_tab_local(2) iorb = occ(i,2) - diag_H_mat_elem_no_elec_check_no_exchange += mo_mono_elec_integral(iorb,iorb) !+ fock_operator_active_from_core_inact(iorb,iorb) + diag_H_mat_elem_no_elec_check_no_exchange += mo_mono_elec_integral(iorb,iorb) do j = i+1, elec_num_tab_local(2) jorb = occ(j,2) diag_H_mat_elem_no_elec_check_no_exchange += mo_bielec_integral_jj(jorb,iorb) @@ -832,16 +653,13 @@ double precision function diag_H_mat_elem_no_elec_check_no_exchange(det_in,Nint) enddo -! return - ! alpha - core-act do i = 1, elec_num_tab_local(1) iorb = occ(i,1) do j = 1, n_core_inact_orb jorb = list_core_inact(j) diag_H_mat_elem_no_elec_check_no_exchange += 2.d0 * mo_bielec_integral_jj(jorb,iorb) -! core_act_exchange(1) += - mo_bielec_integral_jj_exchange(jorb,iorb) -! diag_H_mat_elem_no_elec_check_no_exchange += core_act_exchange(1) + core_act_exchange(1) += - mo_bielec_integral_jj_exchange(jorb,iorb) enddo enddo @@ -851,8 +669,7 @@ double precision function diag_H_mat_elem_no_elec_check_no_exchange(det_in,Nint) do j = 1, n_core_inact_orb jorb = list_core_inact(j) diag_H_mat_elem_no_elec_check_no_exchange += 2.d0 * mo_bielec_integral_jj(jorb,iorb) -! core_act_exchange(2) += - mo_bielec_integral_jj_exchange(jorb,iorb) -! diag_H_mat_elem_no_elec_check_no_exchange += core_act_exchange(2) + core_act_exchange(2) += - mo_bielec_integral_jj_exchange(jorb,iorb) enddo enddo @@ -889,45 +706,3 @@ subroutine u0_H_dyall_u0_no_exchange(energies,psi_in,psi_in_coef,ndet,dim_psi_in energies(state_target) = accu deallocate(psi_coef_tmp) end - - - -!subroutine u0_H_dyall_u0_no_exchange_bis(energies,psi_in,psi_in_active,psi_in_coef,ndet,dim_psi_in,dim_psi_coef,N_states_in,state_target) -subroutine u0_H_dyall_u0_no_exchange_bis(energies,psi_in,psi_in_coef,ndet,dim_psi_in,dim_psi_coef,N_states_in,state_target) - use bitmasks - implicit none - integer, intent(in) :: N_states_in,ndet,dim_psi_in,dim_psi_coef,state_target -!integer(bit_kind), intent(in) :: psi_in(N_int,2,dim_psi_in),psi_in_active(N_int,2,dim_psi_in) - integer(bit_kind), intent(in) :: psi_in(N_int,2,dim_psi_in) - double precision, intent(in) :: psi_in_coef(dim_psi_coef,N_states_in) - double precision, intent(out) :: energies(N_states_in) - - integer :: i,j - double precision :: hij,accu - energies = 0.d0 - accu = 0.d0 - double precision, allocatable :: psi_coef_tmp(:) - allocate(psi_coef_tmp(ndet)) - - do i = 1, ndet - psi_coef_tmp(i) = psi_in_coef(i,state_target) - enddo - - double precision :: hij_bis,diag_H_mat_elem - do i = 1, ndet - if(psi_coef_tmp(i)==0.d0)cycle - do j = i+1, ndet - if(psi_coef_tmp(j)==0.d0)cycle -! call i_H_j_dyall_no_exchange(psi_in_active(1,1,i),psi_in_active(1,1,j),N_int,hij) - call i_H_j(psi_in(1,1,i),psi_in(1,1,j),N_int,hij) - accu += 2.d0 * psi_coef_tmp(i) * psi_coef_tmp(j) * hij - enddo - enddo - do i = 1, N_det - if(psi_coef_tmp(i)==0.d0)cycle - accu += psi_coef_tmp(i) * psi_coef_tmp(i) * diag_H_mat_elem(psi_in(1,1,i),N_int) - enddo - energies(state_target) = accu - deallocate(psi_coef_tmp) -end - diff --git a/plugins/MRPT_Utils/ezfio_interface.irp.f b/plugins/MRPT_Utils/ezfio_interface.irp.f new file mode 100644 index 00000000..6bd8931d --- /dev/null +++ b/plugins/MRPT_Utils/ezfio_interface.irp.f @@ -0,0 +1,23 @@ +! DO NOT MODIFY BY HAND +! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py +! from file /home/scemama/quantum_package/src/MRPT_Utils/EZFIO.cfg + + +BEGIN_PROVIDER [ logical, do_third_order_1h1p ] + implicit none + BEGIN_DOC +! If true, compute the third order contribution for the 1h1p + END_DOC + + logical :: has + PROVIDE ezfio_filename + + call ezfio_has_mrpt_utils_do_third_order_1h1p(has) + if (has) then + call ezfio_get_mrpt_utils_do_third_order_1h1p(do_third_order_1h1p) + else + print *, 'mrpt_utils/do_third_order_1h1p not found in EZFIO file' + stop 1 + endif + +END_PROVIDER diff --git a/plugins/MRPT_Utils/fock_like_operators.irp.f b/plugins/MRPT_Utils/fock_like_operators.irp.f index f16aba26..d4ce0661 100644 --- a/plugins/MRPT_Utils/fock_like_operators.irp.f +++ b/plugins/MRPT_Utils/fock_like_operators.irp.f @@ -197,7 +197,7 @@ k_inact_core_orb = list_core_inact(k) coulomb = get_mo_bielec_integral(k_inact_core_orb,iorb,k_inact_core_orb,jorb,mo_integrals_map) exchange = get_mo_bielec_integral(k_inact_core_orb,jorb,iorb,k_inact_core_orb,mo_integrals_map) - accu += 2.d0 * coulomb - exchange + accu += 2.d0 * coulomb - exchange enddo fock_operator_active_from_core_inact(iorb,jorb) = accu enddo diff --git a/plugins/MRPT_Utils/mrpt_dress.irp.f b/plugins/MRPT_Utils/mrpt_dress.irp.f index a08b6108..275af0e4 100644 --- a/plugins/MRPT_Utils/mrpt_dress.irp.f +++ b/plugins/MRPT_Utils/mrpt_dress.irp.f @@ -44,11 +44,11 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip integer :: N_miniList, leng double precision :: delta_e(N_states),hij_tmp integer :: index_i,index_j - double precision :: phase_array(N_det_ref),phase + double precision :: phase_array(N_det),phase integer :: exc(0:2,2,2),degree - leng = max(N_det_generators, N_det_generators) + leng = max(N_det_generators, N_det) allocate(miniList(Nint, 2, leng), idx_miniList(leng)) !create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint) @@ -59,81 +59,35 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip end if - call find_connections_previous(n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist) + call find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist) if(N_tq > 0) then - call create_minilist(key_mask, psi_ref, miniList, idx_miniList, N_det_ref, N_minilist, Nint) + call create_minilist(key_mask, psi_det, miniList, idx_miniList, N_det, N_minilist, Nint) end if - double precision :: coef_array(N_states) do i_alpha=1,N_tq -! do i = 1, N_det_ref -! do i_state = 1, N_states -! coef_array(i_state) = psi_ref_coef(i,i_state) -! enddo -! call i_H_j(psi_ref(1,1,i),tq(1,1,i_alpha),n_int,hialpha) -! if(dabs(hialpha).le.1.d-20)then -! do i_state = 1, N_states -! delta_e(i_state) = 1.d+20 -! enddo -! else -! call get_delta_e_dyall(psi_ref(1,1,i),tq(1,1,i_alpha),coef_array,hialpha,delta_e) -! endif -! hij_array(i) = hialpha -! do i_state = 1,N_states -! delta_e_inv_array(i,i_state) = 1.d0/delta_e(i_state) -! enddo -! enddo -! do i = 1, N_det_ref -! do j = 1, N_det_ref -! do i_state = 1, N_states -! delta_ij_(i,j,i_state) += hij_array(i) * hij_array(j)* delta_e_inv_array(j,i_state) -! enddo -! enddo -! enddo -! cycle - - - - ! call get_excitation_degree_vector(psi_ref,tq(1,1,i_alpha),degree_alpha,Nint,N_det_ref,idx_alpha) call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha) do j=1,idx_alpha(0) idx_alpha(j) = idx_miniList(idx_alpha(j)) enddo +! double precision :: ihpsi0,coef_pert +! ihpsi0 = 0.d0 +! coef_pert = 0.d0 phase_array =0.d0 do i = 1,idx_alpha(0) index_i = idx_alpha(i) - call i_h_j(tq(1,1,i_alpha),psi_ref(1,1,index_i),Nint,hialpha) + call i_h_j(tq(1,1,i_alpha),psi_det(1,1,index_i),Nint,hialpha) + double precision :: coef_array(N_states) do i_state = 1, N_states - coef_array(i_state) = psi_ref_coef(index_i,i_state) + coef_array(i_state) = psi_coef(index_i,i_state) enddo - integer :: degree_scalar - - call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,index_i),degree_scalar,N_int) -! if(degree_scalar == 2)then -! hialpha = 0.d0 -! endif - if(dabs(hialpha).le.1.d-20)then - do i_state = 1, N_states - delta_e(i_state) = 1.d+20 - enddo - else - call get_delta_e_dyall(psi_ref(1,1,index_i),tq(1,1,i_alpha),delta_e) - if(degree_scalar.eq.1)then - delta_e = 1.d+20 - endif -! print*, 'delta_e',delta_e - !!!!!!!!!!!!! SHIFTED BK -! double precision :: hjj -! call i_h_j(tq(1,1,i_alpha),tq(1,1,i_alpha),Nint,hjj) -! delta_e(1) = electronic_psi_ref_average_value(1) - hjj -! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - endif + call get_delta_e_dyall(psi_det(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e) hij_array(index_i) = hialpha -! print*, 'hialpha ',hialpha + call get_excitation(psi_det(1,1,index_i),tq(1,1,i_alpha),exc,degree,phase,N_int) +! phase_array(index_i) = phase do i_state = 1,N_states delta_e_inv_array(index_i,i_state) = 1.d0/delta_e(i_state) enddo @@ -145,14 +99,18 @@ subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,ip call omp_set_lock( psi_ref_bis_lock(index_i) ) do j = 1, idx_alpha(0) index_j = idx_alpha(j) - !!!!!!!!!!!!!!!!!! WARNING TEST - !!!!!!!!!!!!!!!!!! WARNING TEST -! if(index_j .ne. index_i)cycle - !!!!!!!!!!!!!!!!!! WARNING TEST - !!!!!!!!!!!!!!!!!! WARNING TEST - !!!!!!!!!!!!!!!!!! WARNING TEST +! call get_excitation(psi_det(1,1,index_i),psi_det(1,1,index_i),exc,degree,phase,N_int) +! if(index_j.ne.index_i)then +! if(phase_array(index_j) * phase_array(index_i) .ne. phase)then +! print*, phase_array(index_j) , phase_array(index_i) ,phase +! call debug_det(psi_det(1,1,index_i),N_int) +! call debug_det(psi_det(1,1,index_j),N_int) +! call debug_det(tq(1,1,i_alpha),N_int) +! stop +! endif +! endif do i_state=1,N_states - ! standard dressing first order +! standard dressing first order delta_ij_(index_i,index_j,i_state) += hij_array(index_j) * hij_tmp * delta_e_inv_array(index_j,i_state) enddo enddo @@ -164,23 +122,23 @@ end - BEGIN_PROVIDER [ integer(bit_kind), gen_det_sorted, (N_int,2,N_det_ref,2) ] -&BEGIN_PROVIDER [ integer, gen_det_shortcut, (0:N_det_ref,2) ] -&BEGIN_PROVIDER [ integer, gen_det_version, (N_int, N_det_ref,2) ] -&BEGIN_PROVIDER [ integer, gen_det_idx, (N_det_ref,2) ] - gen_det_sorted(:,:,:,1) = psi_ref(:,:,:N_det_ref) - gen_det_sorted(:,:,:,2) = psi_ref(:,:,:N_det_ref) - call sort_dets_ab_v(gen_det_sorted(:,:,:,1), gen_det_idx(:,1), gen_det_shortcut(0:,1), gen_det_version(:,:,1), N_det_ref, N_int) - call sort_dets_ba_v(gen_det_sorted(:,:,:,2), gen_det_idx(:,2), gen_det_shortcut(0:,2), gen_det_version(:,:,2), N_det_ref, N_int) + BEGIN_PROVIDER [ integer(bit_kind), gen_det_sorted, (N_int,2,N_det_generators,2) ] +&BEGIN_PROVIDER [ integer, gen_det_shortcut, (0:N_det_generators,2) ] +&BEGIN_PROVIDER [ integer, gen_det_version, (N_int, N_det_generators,2) ] +&BEGIN_PROVIDER [ integer, gen_det_idx, (N_det_generators,2) ] + gen_det_sorted(:,:,:,1) = psi_det_generators(:,:,:N_det_generators) + gen_det_sorted(:,:,:,2) = psi_det_generators(:,:,:N_det_generators) + call sort_dets_ab_v(gen_det_sorted(:,:,:,1), gen_det_idx(:,1), gen_det_shortcut(0:,1), gen_det_version(:,:,1), N_det_generators, N_int) + call sort_dets_ba_v(gen_det_sorted(:,:,:,2), gen_det_idx(:,2), gen_det_shortcut(0:,2), gen_det_version(:,:,2), N_det_generators, N_int) END_PROVIDER -subroutine find_connections_previous(n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList) +subroutine find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList) use bitmasks implicit none - integer, intent(in) :: n_selected, Nint + integer, intent(in) :: i_generator,n_selected, Nint integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected) integer :: i,j,k,m @@ -197,7 +155,7 @@ subroutine find_connections_previous(n_selected,det_buffer,Nint,tq,N_tq,miniList logical, external :: is_connected_to - integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_ref) + integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_generators) integer,intent(in) :: N_miniList @@ -210,7 +168,7 @@ subroutine find_connections_previous(n_selected,det_buffer,Nint,tq,N_tq,miniList cycle end if - if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint,N_det_ref)) then + if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint,N_det)) then N_tq += 1 do k=1,N_int tq(k,1,N_tq) = det_buffer(k,1,i) @@ -221,3 +179,8 @@ subroutine find_connections_previous(n_selected,det_buffer,Nint,tq,N_tq,miniList end + + + + + diff --git a/plugins/MRPT_Utils/mrpt_utils.irp.f b/plugins/MRPT_Utils/mrpt_utils.irp.f index 79aa624f..d7b1f0f6 100644 --- a/plugins/MRPT_Utils/mrpt_utils.irp.f +++ b/plugins/MRPT_Utils/mrpt_utils.irp.f @@ -34,44 +34,43 @@ accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo - write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) enddo second_order_pt_new_1h(i_state) = accu(i_state) enddo print*, '1h = ',accu -!! 1p -!delta_ij_tmp = 0.d0 -!call H_apply_mrpt_1p(delta_ij_tmp,N_det) -!accu = 0.d0 -!do i_state = 1, N_states -!do i = 1, N_det -! do j = 1, N_det -! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) -! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) -! enddo -! write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) -!enddo -!second_order_pt_new_1p(i_state) = accu(i_state) -!enddo -!print*, '1p = ',accu + ! 1p + delta_ij_tmp = 0.d0 + call H_apply_mrpt_1p(delta_ij_tmp,N_det) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det + do j = 1, N_det + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo + enddo + second_order_pt_new_1p(i_state) = accu(i_state) + enddo + print*, '1p = ',accu ! 1h1p -!delta_ij_tmp = 0.d0 -!call H_apply_mrpt_1h1p(delta_ij_tmp,N_det) -!double precision :: e_corr_from_1h1p_singles(N_states) -!accu = 0.d0 -!do i_state = 1, N_states -!do i = 1, N_det -! do j = 1, N_det -! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) -! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) -! enddo -! write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) -!enddo -!second_order_pt_new_1h1p(i_state) = accu(i_state) -!enddo -!print*, '1h1p = ',accu + delta_ij_tmp = 0.d0 + call H_apply_mrpt_1h1p(delta_ij_tmp,N_det) + double precision :: e_corr_from_1h1p_singles(N_states) +!call give_singles_and_partial_doubles_1h1p_contrib(delta_ij_tmp,e_corr_from_1h1p_singles) +!call give_1h1p_only_doubles_spin_cross(delta_ij_tmp) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det + do j = 1, N_det + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo + enddo + second_order_pt_new_1h1p(i_state) = accu(i_state) + enddo + print*, '1h1p = ',accu ! 1h1p third order if(do_third_order_1h1p)then @@ -84,80 +83,75 @@ accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) enddo - write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) enddo second_order_pt_new_1h1p(i_state) = accu(i_state) enddo print*, '1h1p(3)',accu endif -!! 2h -!delta_ij_tmp = 0.d0 -!call H_apply_mrpt_2h(delta_ij_tmp,N_det) -!accu = 0.d0 -!do i_state = 1, N_states -!do i = 1, N_det -! do j = 1, N_det -! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) -! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) -! enddo -! write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) -!enddo -!second_order_pt_new_2h(i_state) = accu(i_state) -!enddo -!print*, '2h = ',accu + ! 2h + delta_ij_tmp = 0.d0 + call H_apply_mrpt_2h(delta_ij_tmp,N_det) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det + do j = 1, N_det + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo + enddo + second_order_pt_new_2h(i_state) = accu(i_state) + enddo + print*, '2h = ',accu -!! 2p -!delta_ij_tmp = 0.d0 -!call H_apply_mrpt_2p(delta_ij_tmp,N_det) -!accu = 0.d0 -!do i_state = 1, N_states -!do i = 1, N_det -! do j = 1, N_det -! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) -! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) -! enddo -! write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) -!enddo -!second_order_pt_new_2p(i_state) = accu(i_state) -!enddo -!print*, '2p = ',accu + ! 2p + delta_ij_tmp = 0.d0 + call H_apply_mrpt_2p(delta_ij_tmp,N_det) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det + do j = 1, N_det + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo + enddo + second_order_pt_new_2p(i_state) = accu(i_state) + enddo + print*, '2p = ',accu ! 1h2p delta_ij_tmp = 0.d0 !call give_1h2p_contrib(delta_ij_tmp) -!call H_apply_mrpt_1h2p(delta_ij_tmp,N_det) -!accu = 0.d0 -!do i_state = 1, N_states -!do i = 1, N_det -! do j = 1, N_det -! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) -! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) -! enddo -! write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) -!enddo -!second_order_pt_new_1h2p(i_state) = accu(i_state) -!enddo -!print*, '1h2p = ',accu + call H_apply_mrpt_1h2p(delta_ij_tmp,N_det) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det + do j = 1, N_det + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo + enddo + second_order_pt_new_1h2p(i_state) = accu(i_state) + enddo + print*, '1h2p = ',accu -!! 2h1p -!delta_ij_tmp = 0.d0 + ! 2h1p + delta_ij_tmp = 0.d0 !call give_2h1p_contrib(delta_ij_tmp) -!call H_apply_mrpt_2h1p(delta_ij_tmp,N_det) -!accu = 0.d0 -!do i_state = 1, N_states -!do i = 1, N_det -! do j = 1, N_det -! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) -! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) -! enddo -! write(*,'(1000(F16.10,x))')delta_ij_tmp(i,:,:) -!enddo -!second_order_pt_new_2h1p(i_state) = accu(i_state) -!enddo -!print*, '2h1p = ',accu + call H_apply_mrpt_2h1p(delta_ij_tmp,N_det) + accu = 0.d0 + do i_state = 1, N_states + do i = 1, N_det + do j = 1, N_det + accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) + delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state) + enddo + enddo + second_order_pt_new_2h1p(i_state) = accu(i_state) + enddo + print*, '2h1p = ',accu -!! 2h2p + ! 2h2p !delta_ij_tmp = 0.d0 !call H_apply_mrpt_2h2p(delta_ij_tmp,N_det) !accu = 0.d0 @@ -184,13 +178,10 @@ ! total - print*, '' - print*, 'total dressing' - print*, '' accu = 0.d0 do i_state = 1, N_states do i = 1, N_det - write(*,'(1000(F16.10,x))')delta_ij(i,:,:) +! write(*,'(1000(F16.10,x))')delta_ij(i,:,:) do j = i_state, N_det accu(i_state) += delta_ij(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state) enddo @@ -232,7 +223,7 @@ END_PROVIDER enddo END_PROVIDER - BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_electronic_energy, (N_states_diag) ] + BEGIN_PROVIDER [ double precision, CI_electronic_dressed_pt2_new_energy, (N_states_diag) ] &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors, (N_det,N_states_diag) ] &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors_s2, (N_states_diag) ] BEGIN_DOC @@ -254,7 +245,7 @@ END_PROVIDER integer, allocatable :: iorder(:) ! Guess values for the "N_states_diag" states of the CI_dressed_pt2_new_eigenvectors - do j=1,min(N_states,N_det) + do j=1,min(N_states_diag,N_det) do i=1,N_det CI_dressed_pt2_new_eigenvectors(i,j) = psi_coef(i,j) enddo @@ -276,7 +267,7 @@ END_PROVIDER allocate (eigenvectors(size(H_matrix_all_dets,1),N_det)) allocate (eigenvalues(N_det)) call lapack_diag(eigenvalues,eigenvectors, & - Hmatrix_dressed_pt2_new_symmetrized,size(H_matrix_all_dets,1),N_det) + H_matrix_all_dets,size(H_matrix_all_dets,1),N_det) CI_electronic_energy(:) = 0.d0 if (s2_eig) then i_state = 0 @@ -285,10 +276,8 @@ END_PROVIDER good_state_array = .False. call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,& N_det,size(eigenvectors,1)) - print*,'N_det',N_det do j=1,N_det ! Select at least n_states states with S^2 values closed to "expected_s2" - print*, s2_eigvalues(j),expected_s2 if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then i_state +=1 index_good_state_array(i_state) = j @@ -302,10 +291,10 @@ END_PROVIDER ! Fill the first "i_state" states that have a correct S^2 value do j = 1, i_state do i=1,N_det - CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j)) + CI_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j)) enddo - CI_dressed_pt2_new_electronic_energy(j) = eigenvalues(index_good_state_array(j)) - CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j)) + CI_electronic_energy(j) = eigenvalues(index_good_state_array(j)) + CI_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j)) enddo i_other_state = 0 do j = 1, N_det @@ -315,10 +304,10 @@ END_PROVIDER exit endif do i=1,N_det - CI_dressed_pt2_new_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j) + CI_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j) enddo - CI_dressed_pt2_new_electronic_energy(i_state+i_other_state) = eigenvalues(j) - CI_dressed_pt2_new_eigenvectors_s2(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state) + CI_electronic_energy(i_state+i_other_state) = eigenvalues(j) + CI_eigenvectors_s2(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state) enddo else @@ -333,10 +322,10 @@ END_PROVIDER print*,'' do j=1,min(N_states_diag,N_det) do i=1,N_det - CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j) + CI_eigenvectors(i,j) = eigenvectors(i,j) enddo - CI_dressed_pt2_new_electronic_energy(j) = eigenvalues(j) - CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(j) + CI_electronic_energy(j) = eigenvalues(j) + CI_eigenvectors_s2(j) = s2_eigvalues(j) enddo endif deallocate(index_good_state_array,good_state_array) @@ -347,9 +336,9 @@ END_PROVIDER ! Select the "N_states_diag" states of lowest energy do j=1,min(N_det,N_states_diag) do i=1,N_det - CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j) + CI_eigenvectors(i,j) = eigenvectors(i,j) enddo - CI_dressed_pt2_new_electronic_energy(j) = eigenvalues(j) + CI_electronic_energy(j) = eigenvalues(j) enddo endif deallocate(eigenvectors,eigenvalues) @@ -369,7 +358,7 @@ BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_energy, (N_states_diag) ] character*(8) :: st call write_time(output_determinants) do j=1,N_states_diag - CI_dressed_pt2_new_energy(j) = CI_dressed_pt2_new_electronic_energy(j) + nuclear_repulsion + CI_dressed_pt2_new_energy(j) = CI_electronic_dressed_pt2_new_energy(j) + nuclear_repulsion write(st,'(I4)') j call write_double(output_determinants,CI_dressed_pt2_new_energy(j),'Energy of state '//trim(st)) call write_double(output_determinants,CI_eigenvectors_s2(j),'S^2 of state '//trim(st)) diff --git a/plugins/MRPT_Utils/new_way.irp.f b/plugins/MRPT_Utils/new_way.irp.f index a007e761..fa5812e1 100644 --- a/plugins/MRPT_Utils/new_way.irp.f +++ b/plugins/MRPT_Utils/new_way.irp.f @@ -1,7 +1,7 @@ subroutine give_2h1p_contrib(matrix_2h1p) use bitmasks implicit none - double precision , intent(inout) :: matrix_2h1p(N_det_ref,N_det_ref,*) + double precision , intent(inout) :: matrix_2h1p(N_det,N_det,*) integer :: i,j,r,a,b integer :: iorb, jorb, rorb, aorb, borb integer :: ispin,jspin @@ -22,8 +22,8 @@ subroutine give_2h1p_contrib(matrix_2h1p) elec_num_tab_local = 0 do inint = 1, N_int - elec_num_tab_local(1) += popcnt(psi_ref(inint,1,1)) - elec_num_tab_local(2) += popcnt(psi_ref(inint,2,1)) + elec_num_tab_local(1) += popcnt(psi_det(inint,1,1)) + elec_num_tab_local(2) += popcnt(psi_det(inint,2,1)) enddo do i = 1, n_inact_orb ! First inactive iorb = list_inact(i) @@ -38,14 +38,14 @@ subroutine give_2h1p_contrib(matrix_2h1p) active_int(a,2) = get_mo_bielec_integral(iorb,jorb,aorb,rorb,mo_integrals_map) ! exchange enddo - integer :: degree(N_det_ref) - integer :: idx(0:N_det_ref) + integer :: degree(N_det) + integer :: idx(0:N_det) double precision :: delta_e(n_act_orb,2,N_states) integer :: istate - integer :: index_orb_act_mono(N_det_ref,3) + integer :: index_orb_act_mono(N_det,3) - do idet = 1, N_det_ref - call get_excitation_degree_vector_mono(psi_ref,psi_ref(1,1,idet),degree,N_int,N_det_ref,idx) + do idet = 1, N_det + call get_excitation_degree_vector_mono(psi_det,psi_det(1,1,idet),degree,N_int,N_det,idx) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Precomputation of matrix elements do ispin = 1, 2 ! spin of the couple a-a^dagger (i,r) do jspin = 1, 2 ! spin of the couple z-a^dagger (j,a) @@ -53,8 +53,8 @@ subroutine give_2h1p_contrib(matrix_2h1p) do a = 1, n_act_orb ! First active aorb = list_act(a) do inint = 1, N_int - det_tmp(inint,1) = psi_ref(inint,1,idet) - det_tmp(inint,2) = psi_ref(inint,2,idet) + det_tmp(inint,1) = psi_det(inint,1,idet) + det_tmp(inint,2) = psi_det(inint,2,idet) enddo ! Do the excitation inactive -- > virtual call clear_bit_to_integer(iorb,det_tmp(1,ispin),N_int) ! hole in "iorb" of spin Ispin @@ -64,7 +64,7 @@ subroutine give_2h1p_contrib(matrix_2h1p) call clear_bit_to_integer(jorb,det_tmp(1,jspin),N_int) ! hole in "jorb" of spin Jspin call set_bit_to_integer(aorb,det_tmp(1,jspin),N_int) ! particle in "aorb" of spin Jspin - ! Check if the excitation is possible or not on psi_ref(idet) + ! Check if the excitation is possible or not on psi_det(idet) accu_elec= 0 do inint = 1, N_int accu_elec+= popcnt(det_tmp(inint,jspin)) @@ -81,7 +81,7 @@ subroutine give_2h1p_contrib(matrix_2h1p) perturb_dets(inint,1,a,jspin,ispin) = det_tmp(inint,1) perturb_dets(inint,2,a,jspin,ispin) = det_tmp(inint,2) enddo - call get_double_excitation(psi_ref(1,1,idet),det_tmp,exc,phase,N_int) + call get_double_excitation(psi_det(1,1,idet),det_tmp,exc,phase,N_int) perturb_dets_phase(a,jspin,ispin) = phase do istate = 1, N_states delta_e(a,jspin,istate) = one_creat(a,jspin,istate) & @@ -109,7 +109,7 @@ subroutine give_2h1p_contrib(matrix_2h1p) !!!!!!!!!!!!!!!!!!!!!!!!!!!! do jdet = 1, idx(0) if(idx(jdet).ne.idet)then - call get_mono_excitation(psi_ref(1,1,idet),psi_ref(1,1,idx(jdet)),exc,phase,N_int) + call get_mono_excitation(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),exc,phase,N_int) if (exc(0,1,1) == 1) then ! Mono alpha index_orb_act_mono(idx(jdet),1) = list_act_reverse(exc(1,2,1)) !!! a^{\dagger}_a @@ -129,7 +129,6 @@ subroutine give_2h1p_contrib(matrix_2h1p) integer :: kspin do jdet = 1, idx(0) if(idx(jdet).ne.idet)then -! cycle ! two determinants | Idet > and | Jdet > which are connected throw a mono excitation operator ! are connected by the presence of the perturbers determinants |det_tmp> aorb = index_orb_act_mono(idx(jdet),1) ! a^{\dagger}_{aorb} @@ -151,7 +150,7 @@ subroutine give_2h1p_contrib(matrix_2h1p) ! you determine the interaction between the excited determinant and the other parent | Jdet > ! | det_tmp > = a^{\dagger}_{rorb,ispin} a^{\dagger}_{borb,kspin} a_{jorb,kspin} a_{iorb,ispin} | Jdet > ! hja = < det_tmp | H | Jdet > - call get_double_excitation(psi_ref(1,1,idx(jdet)),det_tmp,exc,phase,N_int) + call get_double_excitation(psi_det(1,1,idx(jdet)),det_tmp,exc,phase,N_int) if(kspin == ispin)then hja = phase * (active_int(borb,2) - active_int(borb,1) ) else @@ -196,7 +195,7 @@ end subroutine give_1h2p_contrib(matrix_1h2p) use bitmasks implicit none - double precision , intent(inout) :: matrix_1h2p(N_det_ref,N_det_ref,*) + double precision , intent(inout) :: matrix_1h2p(N_det,N_det,*) integer :: i,v,r,a,b integer :: iorb, vorb, rorb, aorb, borb integer :: ispin,jspin @@ -214,18 +213,16 @@ subroutine give_1h2p_contrib(matrix_1h2p) double precision :: active_int(n_act_orb,2) double precision :: hij,phase !matrix_1h2p = 0.d0 + elec_num_tab_local = 0 do inint = 1, N_int - elec_num_tab_local(1) += popcnt(psi_ref(inint,1,1)) - elec_num_tab_local(2) += popcnt(psi_ref(inint,2,1)) + elec_num_tab_local(1) += popcnt(psi_det(inint,1,1)) + elec_num_tab_local(2) += popcnt(psi_det(inint,2,1)) enddo -!do i = 1, 1 ! First inactive do i = 1, n_inact_orb ! First inactive iorb = list_inact(i) -! do v = 1, 1 do v = 1, n_virt_orb ! First virtual vorb = list_virt(v) -! do r = 1, 1 do r = 1, n_virt_orb ! Second virtual rorb = list_virt(r) ! take all the integral you will need for i,j,r fixed @@ -235,14 +232,14 @@ subroutine give_1h2p_contrib(matrix_1h2p) active_int(a,2) = get_mo_bielec_integral(iorb,aorb,vorb,rorb,mo_integrals_map) ! exchange enddo - integer :: degree(N_det_ref) - integer :: idx(0:N_det_ref) + integer :: degree(N_det) + integer :: idx(0:N_det) double precision :: delta_e(n_act_orb,2,N_states) integer :: istate - integer :: index_orb_act_mono(N_det_ref,3) + integer :: index_orb_act_mono(N_det,3) - do idet = 1, N_det_ref - call get_excitation_degree_vector_mono(psi_ref,psi_ref(1,1,idet),degree,N_int,N_det_ref,idx) + do idet = 1, N_det + call get_excitation_degree_vector_mono(psi_det,psi_det(1,1,idet),degree,N_int,N_det,idx) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Precomputation of matrix elements do ispin = 1, 2 ! spin of the couple a-a^dagger (iorb,rorb) do jspin = 1, 2 ! spin of the couple a-a^dagger (aorb,vorb) @@ -250,8 +247,8 @@ subroutine give_1h2p_contrib(matrix_1h2p) aorb = list_act(a) if(ispin == jspin .and. vorb.le.rorb)cycle ! condition not to double count do inint = 1, N_int - det_tmp(inint,1) = psi_ref(inint,1,idet) - det_tmp(inint,2) = psi_ref(inint,2,idet) + det_tmp(inint,1) = psi_det(inint,1,idet) + det_tmp(inint,2) = psi_det(inint,2,idet) enddo ! Do the excitation inactive -- > virtual call clear_bit_to_integer(iorb,det_tmp(1,ispin),N_int) ! hole in "iorb" of spin Ispin @@ -261,7 +258,7 @@ subroutine give_1h2p_contrib(matrix_1h2p) call clear_bit_to_integer(aorb,det_tmp(1,jspin),N_int) ! hole in "aorb" of spin Jspin call set_bit_to_integer(vorb,det_tmp(1,jspin),N_int) ! particle in "vorb" of spin Jspin - ! Check if the excitation is possible or not on psi_ref(idet) + ! Check if the excitation is possible or not on psi_det(idet) accu_elec= 0 do inint = 1, N_int accu_elec+= popcnt(det_tmp(inint,jspin)) @@ -283,7 +280,7 @@ subroutine give_1h2p_contrib(matrix_1h2p) det_tmp(inint,2) = perturb_dets(inint,2,a,jspin,ispin) enddo - call get_double_excitation(psi_ref(1,1,idet),det_tmp,exc,phase,N_int) + call get_double_excitation(psi_det(1,1,idet),det_tmp,exc,phase,N_int) perturb_dets_phase(a,jspin,ispin) = phase do istate = 1, N_states delta_e(a,jspin,istate) = one_anhil(a,jspin,istate) & @@ -311,7 +308,7 @@ subroutine give_1h2p_contrib(matrix_1h2p) !!!!!!!!!!!!!!!!!!!!!!!!!!!! do jdet = 1, idx(0) if(idx(jdet).ne.idet)then - call get_mono_excitation(psi_ref(1,1,idet),psi_ref(1,1,idx(jdet)),exc,phase,N_int) + call get_mono_excitation(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),exc,phase,N_int) if (exc(0,1,1) == 1) then ! Mono alpha index_orb_act_mono(idx(jdet),1) = list_act_reverse(exc(1,1,1)) !!! a_a @@ -353,7 +350,7 @@ subroutine give_1h2p_contrib(matrix_1h2p) ! | det_tmp > = a^{\dagger}_{rorb,ispin} a^{\dagger}_{vorb,kspin} a_{borb,kspin} a_{iorb,ispin} | Jdet > ! hja = < det_tmp | H | Jdet > - call get_double_excitation(psi_ref(1,1,idx(jdet)),det_tmp,exc,phase,N_int) + call get_double_excitation(psi_det(1,1,idx(jdet)),det_tmp,exc,phase,N_int) if(kspin == ispin)then hja = phase * (active_int(borb,1) - active_int(borb,2) ) else @@ -396,10 +393,130 @@ subroutine give_1h2p_contrib(matrix_1h2p) end +subroutine give_1h1p_contrib(matrix_1h1p) + use bitmasks + implicit none + double precision , intent(inout) :: matrix_1h1p(N_det,N_det,*) + integer :: i,j,r,a,b + integer :: iorb, jorb, rorb, aorb, borb + integer :: ispin,jspin + integer :: idet,jdet + integer :: inint + integer :: elec_num_tab_local(2),acu_elec + integer(bit_kind) :: det_tmp(N_int,2) + integer :: exc(0:2,2,2) + integer :: accu_elec + double precision :: get_mo_bielec_integral + double precision :: active_int(n_act_orb,2) + double precision :: hij,phase + integer :: degree(N_det) + integer :: idx(0:N_det) + integer :: istate + double precision :: hja,delta_e_inact_virt(N_states) + integer :: kspin,degree_scalar +!matrix_1h1p = 0.d0 + + elec_num_tab_local = 0 + do inint = 1, N_int + elec_num_tab_local(1) += popcnt(psi_det(inint,1,1)) + elec_num_tab_local(2) += popcnt(psi_det(inint,2,1)) + enddo + do i = 1, n_inact_orb ! First inactive + iorb = list_inact(i) + do r = 1, n_virt_orb ! First virtual + rorb = list_virt(r) + do j = 1, N_states + delta_e_inact_virt(j) = fock_core_inactive_total_spin_trace(iorb,j) & + - fock_virt_total_spin_trace(rorb,j) + enddo + do idet = 1, N_det + call get_excitation_degree_vector_mono(psi_det,psi_det(1,1,idet),degree,N_int,N_det,idx) + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Precomputation of matrix elements + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Case of the mono excitations + do jdet = 1, idx(0) + do ispin = 1, 2 ! spin of the couple a-a^dagger (i,r) + do inint = 1, N_int + det_tmp(inint,1) = psi_det(inint,1,idet) + det_tmp(inint,2) = psi_det(inint,2,idet) + enddo + ! Do the excitation inactive -- > virtual + double precision :: himono,delta_e(N_states),coef_mono(N_states) + call clear_bit_to_integer(iorb,det_tmp(1,ispin),N_int) ! hole in "iorb" of spin Ispin + call set_bit_to_integer(rorb,det_tmp(1,ispin),N_int) ! particle in "rorb" of spin Ispin + call i_H_j(psi_det(1,1,idet),det_tmp,N_int,himono) + + do state_target = 1, N_states +! delta_e(state_target) = one_anhil_one_creat_inact_virt(i,r,state_target) + delta_e_inact_virt(state_target) + delta_e(state_target) = one_anhil_one_creat_inact_virt_bis(i,r,idet,state_target) + coef_mono(state_target) = himono / delta_e(state_target) + enddo + if(idx(jdet).ne.idet)then + call get_mono_excitation(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),exc,phase,N_int) + if (exc(0,1,1) == 1) then + ! Mono alpha + aorb = (exc(1,2,1)) !!! a^{\dagger}_a + borb = (exc(1,1,1)) !!! a_{b} + jspin = 1 + else + ! Mono beta + aorb = (exc(1,2,2)) !!! a^{\dagger}_a + borb = (exc(1,1,2)) !!! a_{b} + jspin = 2 + endif + + call get_excitation_degree(psi_det(1,1,idx(jdet)),det_tmp,degree_scalar,N_int) + if(degree_scalar .ne. 2)then + print*, 'pb !!!' + print*, degree_scalar + call debug_det(psi_det(1,1,idx(jdet)),N_int) + call debug_det(det_tmp,N_int) + stop + endif + call get_double_excitation(psi_det(1,1,idx(jdet)),det_tmp,exc,phase,N_int) + if(ispin == jspin )then + hij = -get_mo_bielec_integral(iorb,aorb,rorb,borb,mo_integrals_map) & + + get_mo_bielec_integral(iorb,aorb,borb,rorb,mo_integrals_map) + else + hij = get_mo_bielec_integral(iorb,borb,rorb,aorb,mo_integrals_map) + endif + hij = hij * phase + double precision :: hij_test + integer :: state_target + call i_H_j(psi_det(1,1,idx(jdet)),det_tmp,N_int,hij_test) + if(dabs(hij - hij_test).gt.1.d-10)then + print*, 'ahah pb !!' + print*, 'hij .ne. hij_test' + print*, hij,hij_test + call debug_det(psi_det(1,1,idx(jdet)),N_int) + call debug_det(det_tmp,N_int) + print*, ispin, jspin + print*,iorb,borb,rorb,aorb + print*, phase + call i_H_j_verbose(psi_det(1,1,idx(jdet)),det_tmp,N_int,hij_test) + stop + endif + do state_target = 1, N_states + matrix_1h1p(idx(jdet),idet,state_target) += hij* coef_mono(state_target) + enddo + else + do state_target = 1, N_states + matrix_1h1p(idet,idet,state_target) += himono * coef_mono(state_target) + enddo + endif + enddo + enddo + + + + enddo + enddo + enddo +end + subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p) use bitmasks implicit none - double precision , intent(inout) :: matrix_1h1p(N_det_ref,N_det_ref,*) + double precision , intent(inout) :: matrix_1h1p(N_det,N_det,*) integer :: i,j,r,a,b integer :: iorb, jorb, rorb, aorb, borb,s,sorb integer :: ispin,jspin @@ -416,8 +533,8 @@ subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p) double precision :: get_mo_bielec_integral double precision :: active_int(n_act_orb,2) double precision :: hij,phase - integer :: degree(N_det_ref) - integer :: idx(0:N_det_ref) + integer :: degree(N_det) + integer :: idx(0:N_det) integer :: istate double precision :: hja,delta_e_inact_virt(N_states) integer :: kspin,degree_scalar @@ -425,13 +542,13 @@ subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p) elec_num_tab_local = 0 do inint = 1, N_int - elec_num_tab_local(1) += popcnt(psi_ref(inint,1,1)) - elec_num_tab_local(2) += popcnt(psi_ref(inint,2,1)) + elec_num_tab_local(1) += popcnt(psi_det(inint,1,1)) + elec_num_tab_local(2) += popcnt(psi_det(inint,2,1)) enddo double precision :: himono,delta_e(N_states),coef_mono(N_states) integer :: state_target - do idet = 1, N_det_ref - call get_excitation_degree_vector_mono(psi_ref,psi_ref(1,1,idet),degree,N_int,N_det_ref,idx) + do idet = 1, N_det + call get_excitation_degree_vector_mono(psi_det,psi_det(1,1,idet),degree,N_int,N_det,idx) do i = 1, n_inact_orb ! First inactive iorb = list_inact(i) do r = 1, n_virt_orb ! First virtual @@ -446,13 +563,13 @@ subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p) - fock_virt_total_spin_trace(rorb,j) enddo do inint = 1, N_int - det_tmp(inint,1) = psi_ref(inint,1,idet) - det_tmp(inint,2) = psi_ref(inint,2,idet) + det_tmp(inint,1) = psi_det(inint,1,idet) + det_tmp(inint,2) = psi_det(inint,2,idet) enddo ! Do the excitation inactive -- > virtual call clear_bit_to_integer(iorb,det_tmp(1,ispin),N_int) ! hole in "iorb" of spin Ispin call set_bit_to_integer(rorb,det_tmp(1,ispin),N_int) ! particle in "rorb" of spin Ispin - call i_H_j(psi_ref(1,1,idet),det_tmp,N_int,himono) + call i_H_j(psi_det(1,1,idet),det_tmp,N_int,himono) do inint = 1, N_int det_pert(inint,1,i,r,ispin) = det_tmp(inint,1) det_pert(inint,2,i,r,ispin) = det_tmp(inint,2) @@ -502,9 +619,9 @@ subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p) do r = 1, n_virt_orb ! First virtual rorb = list_virt(r) do ispin = 1, 2 ! spin of the couple a-a^dagger (i,r) - !do state_target = 1, N_states - ! coef_det_pert(i,r,ispin,state_target,1) += coef_det_pert(i,r,ispin,state_target,2) - !enddo + do state_target = 1, N_states + coef_det_pert(i,r,ispin,state_target,1) += coef_det_pert(i,r,ispin,state_target,2) + enddo do inint = 1, N_int det_tmp(inint,1) = det_pert(inint,1,i,r,ispin) @@ -512,37 +629,37 @@ subroutine give_1h1p_sec_order_singles_contrib(matrix_1h1p) enddo do jdet = 1, idx(0) ! - double precision :: hij_test if(idx(jdet).ne.idet)then - ! call get_mono_excitation(psi_ref(1,1,idet),psi_ref(1,1,idx(jdet)),exc,phase,N_int) - ! if (exc(0,1,1) == 1) then - ! ! Mono alpha - ! aorb = (exc(1,2,1)) !!! a^{\dagger}_a - ! borb = (exc(1,1,1)) !!! a_{b} - ! jspin = 1 - ! else - ! aorb = (exc(1,2,2)) !!! a^{\dagger}_a - ! borb = (exc(1,1,2)) !!! a_{b} - ! jspin = 2 - ! endif - ! - ! call get_excitation_degree(psi_ref(1,1,idx(jdet)),det_tmp,degree_scalar,N_int) - ! if(degree_scalar .ne. 2)then - ! print*, 'pb !!!' - ! print*, degree_scalar - ! call debug_det(psi_ref(1,1,idx(jdet)),N_int) - ! call debug_det(det_tmp,N_int) - ! stop - ! endif - ! call get_double_excitation(psi_ref(1,1,idx(jdet)),det_tmp,exc,phase,N_int) - ! hij_test = 0.d0 - ! call i_H_j(psi_ref(1,1,idx(jdet)),det_tmp,N_int,hij_test) - ! do state_target = 1, N_states - ! matrix_1h1p(idx(jdet),idet,state_target) += hij_test* coef_det_pert(i,r,ispin,state_target,2) - ! enddo + call get_mono_excitation(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),exc,phase,N_int) + if (exc(0,1,1) == 1) then + ! Mono alpha + aorb = (exc(1,2,1)) !!! a^{\dagger}_a + borb = (exc(1,1,1)) !!! a_{b} + jspin = 1 + else + aorb = (exc(1,2,2)) !!! a^{\dagger}_a + borb = (exc(1,1,2)) !!! a_{b} + jspin = 2 + endif + + call get_excitation_degree(psi_det(1,1,idx(jdet)),det_tmp,degree_scalar,N_int) + if(degree_scalar .ne. 2)then + print*, 'pb !!!' + print*, degree_scalar + call debug_det(psi_det(1,1,idx(jdet)),N_int) + call debug_det(det_tmp,N_int) + stop + endif + call get_double_excitation(psi_det(1,1,idx(jdet)),det_tmp,exc,phase,N_int) + double precision :: hij_test + hij_test = 0.d0 + call i_H_j(psi_det(1,1,idx(jdet)),det_tmp,N_int,hij_test) + do state_target = 1, N_states + matrix_1h1p(idx(jdet),idet,state_target) += hij_test* coef_det_pert(i,r,ispin,state_target,2) + enddo else hij_test = 0.d0 - call i_H_j(psi_ref(1,1,idet),det_tmp,N_int,hij_test) + call i_H_j(psi_det(1,1,idet),det_tmp,N_int,hij_test) do state_target = 1, N_states matrix_1h1p(idet,idet,state_target) += hij_test* coef_det_pert(i,r,ispin,state_target,2) enddo @@ -559,7 +676,7 @@ end subroutine give_1p_sec_order_singles_contrib(matrix_1p) use bitmasks implicit none - double precision , intent(inout) :: matrix_1p(N_det_ref,N_det_ref,*) + double precision , intent(inout) :: matrix_1p(N_det,N_det,*) integer :: i,j,r,a,b integer :: iorb, jorb, rorb, aorb, borb,s,sorb integer :: ispin,jspin @@ -575,8 +692,8 @@ subroutine give_1p_sec_order_singles_contrib(matrix_1p) integer :: accu_elec double precision :: get_mo_bielec_integral double precision :: hij,phase - integer :: degree(N_det_ref) - integer :: idx(0:N_det_ref) + integer :: degree(N_det) + integer :: idx(0:N_det) integer :: istate double precision :: hja,delta_e_act_virt(N_states) integer :: kspin,degree_scalar @@ -584,13 +701,13 @@ subroutine give_1p_sec_order_singles_contrib(matrix_1p) elec_num_tab_local = 0 do inint = 1, N_int - elec_num_tab_local(1) += popcnt(psi_ref(inint,1,1)) - elec_num_tab_local(2) += popcnt(psi_ref(inint,2,1)) + elec_num_tab_local(1) += popcnt(psi_det(inint,1,1)) + elec_num_tab_local(2) += popcnt(psi_det(inint,2,1)) enddo double precision :: himono,delta_e(N_states),coef_mono(N_states) integer :: state_target - do idet = 1, N_det_ref - call get_excitation_degree_vector_mono(psi_ref,psi_ref(1,1,idet),degree,N_int,N_det_ref,idx) + do idet = 1, N_det + call get_excitation_degree_vector_mono(psi_det,psi_det(1,1,idet),degree,N_int,N_det,idx) do i = 1, n_act_orb ! First active iorb = list_act(i) do r = 1, n_virt_orb ! First virtual @@ -604,8 +721,8 @@ subroutine give_1p_sec_order_singles_contrib(matrix_1p) delta_e_act_virt(j) = - fock_virt_total_spin_trace(rorb,j) enddo do inint = 1, N_int - det_tmp(inint,1) = psi_ref(inint,1,idet) - det_tmp(inint,2) = psi_ref(inint,2,idet) + det_tmp(inint,1) = psi_det(inint,1,idet) + det_tmp(inint,2) = psi_det(inint,2,idet) enddo ! Do the excitation active -- > virtual call do_mono_excitation(det_tmp,iorb,rorb,ispin,i_ok) @@ -622,7 +739,7 @@ subroutine give_1p_sec_order_singles_contrib(matrix_1p) enddo cycle endif - call i_H_j(psi_ref(1,1,idet),det_tmp,N_int,himono) + call i_H_j(psi_det(1,1,idet),det_tmp,N_int,himono) do inint = 1, N_int det_pert(inint,1,i,r,ispin) = det_tmp(inint,1) det_pert(inint,2,i,r,ispin) = det_tmp(inint,2) @@ -684,10 +801,10 @@ subroutine give_1p_sec_order_singles_contrib(matrix_1p) det_tmp(inint,1) = det_pert(inint,1,i,r,ispin) det_tmp(inint,2) = det_pert(inint,2,i,r,ispin) enddo - do jdet = 1,N_det_ref + do jdet = 1,N_det double precision :: coef_array(N_states),hij_test - call i_H_j(det_tmp,psi_ref(1,1,jdet),N_int,himono) - call get_delta_e_dyall(psi_ref(1,1,jdet),det_tmp,coef_array,hij_test,delta_e) + call i_H_j(det_tmp,psi_det(1,1,jdet),N_int,himono) + call get_delta_e_dyall(psi_det(1,1,jdet),det_tmp,coef_array,hij_test,delta_e) do state_target = 1, N_states ! matrix_1p(idet,jdet,state_target) += himono * coef_det_pert(i,r,ispin,state_target,1) matrix_1p(idet,jdet,state_target) += himono * hij_det_pert(i,r,ispin) / delta_e(state_target) @@ -705,7 +822,7 @@ end subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p) use bitmasks implicit none - double precision , intent(inout) :: matrix_1h1p(N_det_ref,N_det_ref,*) + double precision , intent(inout) :: matrix_1h1p(N_det,N_det,*) integer :: i,j,r,a,b integer :: iorb, jorb, rorb, aorb, borb integer :: ispin,jspin @@ -718,8 +835,8 @@ subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p) double precision :: get_mo_bielec_integral double precision :: active_int(n_act_orb,2) double precision :: hij,phase - integer :: degree(N_det_ref) - integer :: idx(0:N_det_ref) + integer :: degree(N_det) + integer :: idx(0:N_det) integer :: istate double precision :: hja,delta_e_inact_virt(N_states) integer(bit_kind) :: pert_det(N_int,2,n_act_orb,n_act_orb,2) @@ -733,8 +850,8 @@ subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p) elec_num_tab_local = 0 do inint = 1, N_int - elec_num_tab_local(1) += popcnt(psi_ref(inint,1,1)) - elec_num_tab_local(2) += popcnt(psi_ref(inint,2,1)) + elec_num_tab_local(1) += popcnt(psi_det(inint,1,1)) + elec_num_tab_local(2) += popcnt(psi_det(inint,2,1)) enddo do i = 1, n_inact_orb ! First inactive iorb = list_inact(i) @@ -744,8 +861,8 @@ subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p) delta_e_inact_virt(j) = fock_core_inactive_total_spin_trace(iorb,j) & - fock_virt_total_spin_trace(rorb,j) enddo - do idet = 1, N_det_ref - call get_excitation_degree_vector_double_alpha_beta(psi_ref,psi_ref(1,1,idet),degree,N_int,N_det_ref,idx) + do idet = 1, N_det + call get_excitation_degree_vector_double_alpha_beta(psi_det,psi_det(1,1,idet),degree,N_int,N_det,idx) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Precomputation of matrix elements !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Case of the mono excitations do ispin = 1, 2 @@ -755,8 +872,8 @@ subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p) do b = 1, n_act_orb borb = list_act(b) do inint = 1, N_int - det_tmp(inint,1) = psi_ref(inint,1,idet) - det_tmp(inint,2) = psi_ref(inint,2,idet) + det_tmp(inint,1) = psi_det(inint,1,idet) + det_tmp(inint,2) = psi_det(inint,2,idet) enddo ! Do the excitation (i-->a)(ispin) + (b-->r)(other_spin(ispin)) integer :: i_ok,corb,dorb @@ -787,7 +904,7 @@ subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p) pert_det(inint,2,a,b,ispin) = det_tmp(inint,2) enddo - call i_H_j(psi_ref(1,1,idet),det_tmp,N_int,hidouble) + call i_H_j(psi_det(1,1,idet),det_tmp,N_int,hidouble) do state_target = 1, N_states delta_e(state_target) = one_anhil_one_creat(a,b,ispin,jspin,state_target) + delta_e_inact_virt(state_target) pert_det_coef(a,b,ispin,state_target) = hidouble / delta_e(state_target) @@ -798,7 +915,7 @@ subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p) enddo do jdet = 1, idx(0) if(idx(jdet).ne.idet)then - call get_double_excitation(psi_ref(1,1,idet),psi_ref(1,1,idx(jdet)),exc,phase,N_int) + call get_double_excitation(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),exc,phase,N_int) integer :: c,d,state_target integer(bit_kind) :: det_tmp_bis(N_int,2) ! excitation from I --> J @@ -818,8 +935,8 @@ subroutine give_1h1p_only_doubles_spin_cross(matrix_1h1p) det_tmp_bis(inint,2) = pert_det(inint,2,c,d,2) enddo double precision :: hjdouble_1,hjdouble_2 - call i_H_j(psi_ref(1,1,idx(jdet)),det_tmp,N_int,hjdouble_1) - call i_H_j(psi_ref(1,1,idx(jdet)),det_tmp_bis,N_int,hjdouble_2) + call i_H_j(psi_det(1,1,idx(jdet)),det_tmp,N_int,hjdouble_1) + call i_H_j(psi_det(1,1,idx(jdet)),det_tmp_bis,N_int,hjdouble_2) do state_target = 1, N_states matrix_1h1p(idx(jdet),idet,state_target) += (pert_det_coef(c,d,1,state_target) * hjdouble_1 + pert_det_coef(c,d,2,state_target) * hjdouble_2 ) enddo diff --git a/plugins/MRPT_Utils/new_way_second_order_coef.irp.f b/plugins/MRPT_Utils/new_way_second_order_coef.irp.f index b67f7498..4c12dbe1 100644 --- a/plugins/MRPT_Utils/new_way_second_order_coef.irp.f +++ b/plugins/MRPT_Utils/new_way_second_order_coef.irp.f @@ -44,8 +44,8 @@ subroutine give_2h1p_contrib_sec_order(matrix_2h1p) perturb_dets_phase(a,2,1) = -1000.d0 enddo - integer :: degree(N_det_Ref) - integer :: idx(0:N_det_Ref) + integer :: degree(N_det) + integer :: idx(0:N_det) double precision :: delta_e(n_act_orb,2,N_states) integer :: istate @@ -210,6 +210,10 @@ subroutine give_2h1p_contrib_sec_order(matrix_2h1p) ! < det_tmp | H | det_tmp_bis > = F_{aorb,borb} hab = (fock_operator_local(aorb,borb,kspin) ) * phase + if(isnan(hab))then + print*, '1' + stop + endif ! < jdet | H | det_tmp_bis > = phase * (ir|cv) call get_double_excitation(det_tmp_bis,psi_det(1,1,idx(jdet)),exc,phase,N_int) if(ispin == jspin)then @@ -251,8 +255,7 @@ subroutine give_2h1p_contrib_sec_order(matrix_2h1p) call get_mono_excitation(det_tmp,det_tmp_bis,exc,phase,N_int) ! ! < det_tmp | H | det_tmp_bis > = F_{aorb,borb} hab = fock_operator_local(aorb,borb,kspin) * phase -! if(isnan(hab))then - if(hab /= hab)then + if(isnan(hab))then print*, '2' stop endif @@ -376,8 +379,8 @@ subroutine give_1h2p_contrib_sec_order(matrix_1h2p) double precision :: active_int(n_act_orb,2) double precision :: hij,phase double precision :: accu_contrib - integer :: degree(N_det_Ref) - integer :: idx(0:N_det_Ref) + integer :: degree(N_det) + integer :: idx(0:N_det) double precision :: delta_e(n_act_orb,2,N_states) integer :: istate integer :: index_orb_act_mono(N_det,6) diff --git a/plugins/MRPT_Utils/psi_active_prov.irp.f b/plugins/MRPT_Utils/psi_active_prov.irp.f index f86947d8..794742b4 100644 --- a/plugins/MRPT_Utils/psi_active_prov.irp.f +++ b/plugins/MRPT_Utils/psi_active_prov.irp.f @@ -152,7 +152,7 @@ subroutine give_particles_in_virt_space(det_1,n_particles_spin,n_particles,parti end -subroutine get_delta_e_dyall(det_1,det_2,delta_e_final) +subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final) BEGIN_DOC ! routine that returns the delta_e with the Moller Plesset and Dyall operators ! @@ -170,6 +170,7 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final) use bitmasks double precision, intent(out) :: delta_e_final(N_states) integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2) + double precision, intent(in) :: coef_array(N_states),hij integer :: i,j,k,l integer :: i_state @@ -354,8 +355,7 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final) kspin = particle_list_practical(1,1) i_particle_act = particle_list_practical(2,1) do i_state = 1, N_states -! delta_e_act(i_state) += two_anhil_one_creat(i_particle_act,i_hole_act,j_hole_act,kspin,ispin,jspin,i_state) - delta_e_act(i_state) += two_anhil_one_creat_spin_average(i_particle_act,i_hole_act,j_hole_act,i_state) + delta_e_act(i_state) += two_anhil_one_creat(i_particle_act,i_hole_act,j_hole_act,kspin,ispin,jspin,i_state) enddo else if (n_holes_act == 1 .and. n_particles_act == 2) then @@ -370,9 +370,7 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final) j_particle_act = particle_list_practical(2,2) do i_state = 1, N_states -! delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,jspin,kspin,ispin,i_state) - delta_e_act(i_state) += 0.5d0 * (two_creat_one_anhil_spin_average(i_particle_act,j_particle_act,i_hole_act,i_state) & - +two_creat_one_anhil_spin_average(j_particle_act,i_particle_act,i_hole_act,i_state)) + delta_e_act(i_state) += two_creat_one_anhil(i_particle_act,j_particle_act,i_hole_act,jspin,kspin,ispin,i_state) enddo else if (n_holes_act == 3 .and. n_particles_act == 0) then @@ -435,4 +433,3 @@ subroutine get_delta_e_dyall(det_1,det_2,delta_e_final) end - diff --git a/plugins/MRPT_Utils/second_order_new.irp.f b/plugins/MRPT_Utils/second_order_new.irp.f index 2a61eece..ba3b421b 100644 --- a/plugins/MRPT_Utils/second_order_new.irp.f +++ b/plugins/MRPT_Utils/second_order_new.irp.f @@ -22,8 +22,8 @@ subroutine give_1h2p_new(matrix_1h2p) double precision :: active_int(n_act_orb,2) double precision :: hij,phase double precision :: accu_contrib(N_states) - integer :: degree(N_det_Ref) - integer :: idx(0:N_det_Ref) + integer :: degree(N_det) + integer :: idx(0:N_det) double precision :: delta_e(n_act_orb,2,N_states) double precision :: delta_e_inv(n_act_orb,2,N_states) double precision :: delta_e_inactive_virt(N_states) @@ -502,8 +502,8 @@ subroutine give_2h1p_new(matrix_2h1p) double precision :: delta_e_inv(n_act_orb,2,N_states) double precision :: fock_operator_local(n_act_orb,n_act_orb,2) double precision :: delta_e_inactive_virt(N_states) - integer :: degree(N_det_Ref) - integer :: idx(0:N_det_Ref) + integer :: degree(N_det) + integer :: idx(0:N_det) double precision :: delta_e(n_act_orb,2,N_states) integer :: istate integer :: index_orb_act_mono(N_det,3) diff --git a/plugins/MRPT_Utils/second_order_new_2p.irp.f b/plugins/MRPT_Utils/second_order_new_2p.irp.f index d086b6c5..11ae18da 100644 --- a/plugins/MRPT_Utils/second_order_new_2p.irp.f +++ b/plugins/MRPT_Utils/second_order_new_2p.irp.f @@ -21,8 +21,8 @@ subroutine give_2p_new(matrix_2p) double precision :: active_int(n_act_orb,n_act_orb,2) double precision :: hij,phase double precision :: accu_contrib(N_states) - integer :: degree(N_det_Ref) - integer :: idx(0:N_det_Ref) + integer :: degree(N_det) + integer :: idx(0:N_det) double precision :: delta_e(n_act_orb,n_act_orb,2,2,N_states) double precision :: delta_e_inv(n_act_orb,n_act_orb,2,2,N_states) double precision :: delta_e_inactive_virt(N_states) diff --git a/plugins/Perturbation/NEEDED_CHILDREN_MODULES b/plugins/Perturbation/NEEDED_CHILDREN_MODULES index f7999340..25b89c5f 100644 --- a/plugins/Perturbation/NEEDED_CHILDREN_MODULES +++ b/plugins/Perturbation/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Determinants Properties Hartree_Fock Davidson +Determinants Properties Hartree_Fock Davidson MRPT_Utils diff --git a/plugins/Perturbation/pt2_equations.irp.f b/plugins/Perturbation/pt2_equations.irp.f index 5839c20c..b29e130f 100644 --- a/plugins/Perturbation/pt2_equations.irp.f +++ b/plugins/Perturbation/pt2_equations.irp.f @@ -46,6 +46,36 @@ subroutine pt2_epstein_nesbet ($arguments) end +subroutine pt2_decontracted ($arguments) + use bitmasks + implicit none + $declarations + + BEGIN_DOC + END_DOC + + integer :: i,j + double precision :: diag_H_mat_elem_fock, h + double precision :: i_H_psi_array(N_st) + double precision :: coef_pert + PROVIDE selection_criterion + + ASSERT (Nint == N_int) + ASSERT (Nint > 0) + !call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array) + call i_H_psi_pert_new_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array,coef_pert) + H_pert_diag = 0.d0 + + + c_pert(1) = coef_pert + e_2_pert(1) = coef_pert * i_H_psi_array(1) +! print*,coef_pert,i_H_psi_array(1) + +end + + + + subroutine pt2_epstein_nesbet_2x2 ($arguments) use bitmasks implicit none diff --git a/plugins/MRPT_Utils/pt2_new.irp.f b/plugins/Perturbation/pt2_new.irp.f similarity index 100% rename from plugins/MRPT_Utils/pt2_new.irp.f rename to plugins/Perturbation/pt2_new.irp.f diff --git a/plugins/Properties/delta_rho.irp.f b/plugins/Properties/delta_rho.irp.f index 8fd08246..7803ba3d 100644 --- a/plugins/Properties/delta_rho.irp.f +++ b/plugins/Properties/delta_rho.irp.f @@ -6,7 +6,7 @@ z_min = 0.d0 z_max = 10.d0 delta_z = 0.005d0 - N_z_pts = int( (z_max - z_min)/delta_z ) + N_z_pts = (z_max - z_min)/delta_z print*,'N_z_pts = ',N_z_pts END_PROVIDER diff --git a/plugins/Properties/hyperfine_constants.irp.f b/plugins/Properties/hyperfine_constants.irp.f index 91b26dc8..6fa39278 100644 --- a/plugins/Properties/hyperfine_constants.irp.f +++ b/plugins/Properties/hyperfine_constants.irp.f @@ -151,7 +151,7 @@ subroutine print_hcc integer :: i,j print*,'Z AU GAUSS MHZ cm^-1' do i = 1, nucl_num - write(*,'(I2,1X,F4.1,1X,4(F16.6,1X))')i,nucl_charge(i),spin_density_at_nucleous(i),iso_hcc_gauss(i),iso_hcc_mhz(i),iso_hcc_cm_1(i) + write(*,'(I2,X,F4.1,X,4(F16.6,X))')i,nucl_charge(i),spin_density_at_nucleous(i),iso_hcc_gauss(i),iso_hcc_mhz(i),iso_hcc_cm_1(i) enddo end diff --git a/plugins/Properties/mulliken.irp.f b/plugins/Properties/mulliken.irp.f index 68b620c5..deeb90bf 100644 --- a/plugins/Properties/mulliken.irp.f +++ b/plugins/Properties/mulliken.irp.f @@ -126,7 +126,7 @@ subroutine print_mulliken_sd accu = 0.d0 do i = 1, ao_num accu += spin_gross_orbital_product(i) - write(*,'(1X,I3,1X,A4,1X,I2,1X,A4,1X,F10.7)')i,trim(element_name(int(nucl_charge(ao_nucl(i))))),ao_nucl(i),trim(l_to_charater(ao_l(i))),spin_gross_orbital_product(i) + write(*,'(X,I3,X,A4,X,I2,X,A4,X,F10.7)')i,trim(element_name(int(nucl_charge(ao_nucl(i))))),ao_nucl(i),trim(l_to_charater(ao_l(i))),spin_gross_orbital_product(i) enddo print*,'sum = ',accu accu = 0.d0 @@ -142,7 +142,7 @@ subroutine print_mulliken_sd accu = 0.d0 do i = 0, ao_l_max accu += spin_population_angular_momentum_per_atom(i,j) - write(*,'(1X,I3,1X,A4,1X,A4,1X,F10.7)')j,trim(element_name(int(nucl_charge(j)))),trim(l_to_charater(i)),spin_population_angular_momentum_per_atom(i,j) + write(*,'(XX,I3,XX,A4,X,A4,X,F10.7)')j,trim(element_name(int(nucl_charge(j)))),trim(l_to_charater(i)),spin_population_angular_momentum_per_atom(i,j) print*,'sum = ',accu enddo enddo diff --git a/plugins/Psiref_CAS/psi_ref.irp.f b/plugins/Psiref_CAS/psi_ref.irp.f index 8380d668..d3b6c28f 100644 --- a/plugins/Psiref_CAS/psi_ref.irp.f +++ b/plugins/Psiref_CAS/psi_ref.irp.f @@ -67,58 +67,3 @@ END_PROVIDER END_PROVIDER - - BEGIN_PROVIDER [double precision, electronic_psi_ref_average_value, (N_states)] -&BEGIN_PROVIDER [double precision, psi_ref_average_value, (N_states)] - implicit none - integer :: i,j - electronic_psi_ref_average_value = psi_energy - do i = 1, N_states - psi_ref_average_value(i) = psi_energy(i) + nuclear_repulsion - enddo - double precision :: accu,hij - accu = 0.d0 - do i = 1, N_det_ref - do j = 1, N_det_ref - call i_H_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij) - accu += psi_ref_coef(i,1) * psi_ref_coef(j,1) * hij - enddo - enddo - electronic_psi_ref_average_value(1) = accu - psi_ref_average_value(1) = electronic_psi_ref_average_value(1) + nuclear_repulsion - -END_PROVIDER - BEGIN_PROVIDER [double precision, norm_psi_ref, (N_states)] -&BEGIN_PROVIDER [double precision, inv_norm_psi_ref, (N_states)] - implicit none - integer :: i,j - norm_psi_ref = 0.d0 - do j = 1, N_states - do i = 1, N_det_ref - norm_psi_ref(j) += psi_ref_coef(i,j) * psi_ref_coef(i,j) - enddo - inv_norm_psi_ref(j) = 1.d0/(dsqrt(norm_psi_Ref(j))) - print *, inv_norm_psi_ref(j) - enddo - - END_PROVIDER - - BEGIN_PROVIDER [double precision, psi_ref_coef_interm_norm, (N_det_ref,N_states)] - implicit none - integer :: i,j - do j = 1, N_states - do i = 1, N_det_ref - psi_ref_coef_interm_norm(i,j) = inv_norm_psi_ref(j) * psi_ref_coef(i,j) - enddo - enddo - END_PROVIDER - - BEGIN_PROVIDER [double precision, psi_non_ref_coef_interm_norm, (N_det_non_ref,N_states)] - implicit none - integer :: i,j - do j = 1, N_states - do i = 1, N_det_non_ref - psi_non_ref_coef_interm_norm(i,j) = psi_non_ref_coef(i,j) * inv_norm_psi_ref(j) - enddo - enddo - END_PROVIDER diff --git a/plugins/Psiref_Utils/psi_ref_utils.irp.f b/plugins/Psiref_Utils/psi_ref_utils.irp.f index 95c993f0..c4147ebc 100644 --- a/plugins/Psiref_Utils/psi_ref_utils.irp.f +++ b/plugins/Psiref_Utils/psi_ref_utils.irp.f @@ -98,7 +98,8 @@ END_PROVIDER enddo N_det_non_ref = i_non_ref if (N_det_non_ref < 1) then - print *, 'Warning : All determinants are in the reference' + print *, 'Error : All determinants are in the reference' + stop -1 endif END_PROVIDER diff --git a/plugins/Psiref_threshold/psi_ref.irp.f b/plugins/Psiref_threshold/psi_ref.irp.f index 62321140..ee69ef5c 100644 --- a/plugins/Psiref_threshold/psi_ref.irp.f +++ b/plugins/Psiref_threshold/psi_ref.irp.f @@ -1,44 +1,5 @@ use bitmasks -! BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ] -!&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_det_size,n_states) ] -!&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ] -!&BEGIN_PROVIDER [ integer, N_det_ref ] -! implicit none -! BEGIN_DOC -! ! Reference wave function, defined as determinants with amplitudes > 0.05 -! ! idx_ref gives the indice of the ref determinant in psi_det. -! END_DOC -! integer :: i, k, l -! logical :: good -! double precision, parameter :: threshold=0.01d0 -! double precision :: t(N_states) -! N_det_ref = 0 -! do l = 1, N_states -! t(l) = threshold * abs_psi_coef_max(l) -! enddo -! do i=1,N_det -! good = .False. -! do l=1, N_states -! psi_ref_coef(i,l) = 0.d0 -! good = good.or.(dabs(psi_coef(i,l)) > t(l)) -! enddo -! if (good) then -! N_det_ref = N_det_ref+1 -! do k=1,N_int -! psi_ref(k,1,N_det_ref) = psi_det(k,1,i) -! psi_ref(k,2,N_det_ref) = psi_det(k,2,i) -! enddo -! idx_ref(N_det_ref) = i -! do k=1,N_states -! psi_ref_coef(N_det_ref,k) = psi_coef(i,k) -! enddo -! endif -! enddo -! call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference') -! -!END_PROVIDER - BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ] &BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_det_size,n_states) ] &BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ] @@ -49,16 +10,30 @@ use bitmasks ! idx_ref gives the indice of the ref determinant in psi_det. END_DOC integer :: i, k, l - double precision, parameter :: threshold=0.01d0 - - call find_reference(threshold, N_det_ref, idx_ref) - do l=1,N_states - do i=1,N_det_ref - psi_ref_coef(i,l) = psi_coef(idx_ref(i), l) - enddo + logical :: good + double precision, parameter :: threshold=0.05d0 + double precision :: t(N_states) + N_det_ref = 0 + do l = 1, N_states + t(l) = threshold * abs_psi_coef_max(l) enddo - do i=1,N_det_ref - psi_ref(:,:,i) = psi_det(:,:,idx_ref(i)) + do i=1,N_det + good = .False. + do l=1, N_states + psi_ref_coef(i,l) = 0.d0 + good = good.or.(dabs(psi_coef(i,l)) > t(l)) + enddo + if (good) then + N_det_ref = N_det_ref+1 + do k=1,N_int + psi_ref(k,1,N_det_ref) = psi_det(k,1,i) + psi_ref(k,2,N_det_ref) = psi_det(k,2,i) + enddo + idx_ref(N_det_ref) = i + do k=1,N_states + psi_ref_coef(N_det_ref,k) = psi_coef(i,k) + enddo + endif enddo call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference') diff --git a/plugins/SCF_density/.gitignore b/plugins/SCF_density/.gitignore deleted file mode 100644 index 9f1c0929..00000000 --- a/plugins/SCF_density/.gitignore +++ /dev/null @@ -1,25 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -Electrons -Ezfio_files -Huckel_guess -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MOGuess -MO_Basis -Makefile -Makefile.depend -Nuclei -Pseudo -SCF -Utils -ZMQ -ezfio_interface.irp.f -irpf90.make -irpf90_entities -tags \ No newline at end of file diff --git a/plugins/SCF_density/EZFIO.cfg b/plugins/SCF_density/EZFIO.cfg deleted file mode 100644 index 2fa29cf0..00000000 --- a/plugins/SCF_density/EZFIO.cfg +++ /dev/null @@ -1,35 +0,0 @@ -[thresh_scf] -type: Threshold -doc: Threshold on the convergence of the Hartree Fock energy -interface: ezfio,provider,ocaml -default: 1.e-10 - -[n_it_scf_max] -type: Strictly_positive_int -doc: Maximum number of SCF iterations -interface: ezfio,provider,ocaml -default: 200 - -[level_shift] -type: Positive_float -doc: Energy shift on the virtual MOs to improve SCF convergence -interface: ezfio,provider,ocaml -default: 0.5 - -[mo_guess_type] -type: MO_guess -doc: Initial MO guess. Can be [ Huckel | HCore ] -interface: ezfio,provider,ocaml -default: Huckel - -[energy] -type: double precision -doc: Calculated HF energy -interface: ezfio - -[no_oa_or_av_opt] -type: logical -doc: If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure -interface: ezfio,provider,ocaml -default: False - diff --git a/plugins/SCF_density/Fock_matrix.irp.f b/plugins/SCF_density/Fock_matrix.irp.f deleted file mode 100644 index af9255c8..00000000 --- a/plugins/SCF_density/Fock_matrix.irp.f +++ /dev/null @@ -1,437 +0,0 @@ - BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num_align,mo_tot_num) ] -&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)] - implicit none - BEGIN_DOC - ! Fock matrix on the MO basis. - ! For open shells, the ROHF Fock Matrix is - ! - ! | F-K | F + K/2 | F | - ! |---------------------------------| - ! | F + K/2 | F | F - K/2 | - ! |---------------------------------| - ! | F | F - K/2 | F + K | - ! - ! F = 1/2 (Fa + Fb) - ! - ! K = Fb - Fa - ! - END_DOC - integer :: i,j,n - if (elec_alpha_num == elec_beta_num) then - Fock_matrix_mo = Fock_matrix_alpha_mo - else - - do j=1,elec_beta_num - ! F-K - do i=1,elec_beta_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& - - (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) - enddo - ! F+K/2 - do i=elec_beta_num+1,elec_alpha_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& - + 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) - enddo - ! F - do i=elec_alpha_num+1, mo_tot_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) - enddo - enddo - - do j=elec_beta_num+1,elec_alpha_num - ! F+K/2 - do i=1,elec_beta_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& - + 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) - enddo - ! F - do i=elec_beta_num+1,elec_alpha_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) - enddo - ! F-K/2 - do i=elec_alpha_num+1, mo_tot_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& - - 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) - enddo - enddo - - do j=elec_alpha_num+1, mo_tot_num - ! F - do i=1,elec_beta_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) - enddo - ! F-K/2 - do i=elec_beta_num+1,elec_alpha_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))& - - 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) - enddo - ! F+K - do i=elec_alpha_num+1,mo_tot_num - Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) & - + (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j)) - enddo - enddo - - endif - - do i = 1, mo_tot_num - Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i) - enddo -END_PROVIDER - - - - BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_ao, (ao_num_align, ao_num) ] -&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_ao, (ao_num_align, ao_num) ] - implicit none - BEGIN_DOC - ! Alpha Fock matrix in AO basis set - END_DOC - - integer :: i,j - do j=1,ao_num - !DIR$ VECTOR ALIGNED - do i=1,ao_num - Fock_matrix_alpha_ao(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j) - Fock_matrix_beta_ao (i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j) - enddo - enddo - -END_PROVIDER - - - BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num_align, ao_num) ] -&BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta , (ao_num_align, ao_num) ] - use map_module - implicit none - BEGIN_DOC - ! Alpha Fock matrix in AO basis set - END_DOC - - integer :: i,j,k,l,k1,r,s - integer :: i0,j0,k0,l0 - integer*8 :: p,q - double precision :: integral, c0, c1, c2 - double precision :: ao_bielec_integral, local_threshold - double precision, allocatable :: ao_bi_elec_integral_alpha_tmp(:,:) - double precision, allocatable :: ao_bi_elec_integral_beta_tmp(:,:) - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_beta_tmp - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_alpha_tmp - - ao_bi_elec_integral_alpha = 0.d0 - ao_bi_elec_integral_beta = 0.d0 - if (do_direct_integrals) then - - !$OMP PARALLEL DEFAULT(NONE) & - !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, & - !$OMP ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp, c0, c1, c2, & - !$OMP local_threshold)& - !$OMP SHARED(ao_num,ao_num_align,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,& - !$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, & - !$OMP ao_overlap_abs, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta) - - allocate(keys(1), values(1)) - allocate(ao_bi_elec_integral_alpha_tmp(ao_num_align,ao_num), & - ao_bi_elec_integral_beta_tmp(ao_num_align,ao_num)) - ao_bi_elec_integral_alpha_tmp = 0.d0 - ao_bi_elec_integral_beta_tmp = 0.d0 - - q = ao_num*ao_num*ao_num*ao_num - !$OMP DO SCHEDULE(dynamic) - do p=1_8,q - call bielec_integrals_index_reverse(kk,ii,ll,jj,p) - if ( (kk(1)>ao_num).or. & - (ii(1)>ao_num).or. & - (jj(1)>ao_num).or. & - (ll(1)>ao_num) ) then - cycle - endif - k = kk(1) - i = ii(1) - l = ll(1) - j = jj(1) - - if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) & - < ao_integrals_threshold) then - cycle - endif - local_threshold = ao_bielec_integral_schwartz(k,l)*ao_bielec_integral_schwartz(i,j) - if (local_threshold < ao_integrals_threshold) then - cycle - endif - i0 = i - j0 = j - k0 = k - l0 = l - values(1) = 0.d0 - local_threshold = ao_integrals_threshold/local_threshold - do k2=1,8 - if (kk(k2)==0) then - cycle - endif - i = ii(k2) - j = jj(k2) - k = kk(k2) - l = ll(k2) - c0 = HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l) - c1 = HF_density_matrix_ao_alpha(k,i) - c2 = HF_density_matrix_ao_beta(k,i) - if ( dabs(c0)+dabs(c1)+dabs(c2) < local_threshold) then - cycle - endif - if (values(1) == 0.d0) then - values(1) = ao_bielec_integral(k0,l0,i0,j0) - endif - integral = c0 * values(1) - ao_bi_elec_integral_alpha_tmp(i,j) += integral - ao_bi_elec_integral_beta_tmp (i,j) += integral - integral = values(1) - ao_bi_elec_integral_alpha_tmp(l,j) -= c1 * integral - ao_bi_elec_integral_beta_tmp (l,j) -= c2 * integral - enddo - enddo - !$OMP END DO NOWAIT - !$OMP CRITICAL - ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp - !$OMP END CRITICAL - !$OMP CRITICAL - ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp - !$OMP END CRITICAL - deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp) - !$OMP END PARALLEL - else - PROVIDE ao_bielec_integrals_in_map - - integer(omp_lock_kind) :: lck(ao_num) - integer*8 :: i8 - integer :: ii(8), jj(8), kk(8), ll(8), k2 - integer(cache_map_size_kind) :: n_elements_max, n_elements - integer(key_kind), allocatable :: keys(:) - double precision, allocatable :: values(:) - - !$OMP PARALLEL DEFAULT(NONE) & - !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, & - !$OMP n_elements,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)& - !$OMP SHARED(ao_num,ao_num_align,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,& - !$OMP ao_integrals_map, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta) - - call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max) - allocate(keys(n_elements_max), values(n_elements_max)) - allocate(ao_bi_elec_integral_alpha_tmp(ao_num_align,ao_num), & - ao_bi_elec_integral_beta_tmp(ao_num_align,ao_num)) - ao_bi_elec_integral_alpha_tmp = 0.d0 - ao_bi_elec_integral_beta_tmp = 0.d0 - - !$OMP DO SCHEDULE(dynamic) - !DIR$ NOVECTOR - do i8=0_8,ao_integrals_map%map_size - n_elements = n_elements_max - call get_cache_map(ao_integrals_map,i8,keys,values,n_elements) - do k1=1,n_elements - call bielec_integrals_index_reverse(kk,ii,ll,jj,keys(k1)) - - do k2=1,8 - if (kk(k2)==0) then - cycle - endif - i = ii(k2) - j = jj(k2) - k = kk(k2) - l = ll(k2) - integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(k1) - ao_bi_elec_integral_alpha_tmp(i,j) += integral - ao_bi_elec_integral_beta_tmp (i,j) += integral - integral = values(k1) - ao_bi_elec_integral_alpha_tmp(l,j) -= HF_density_matrix_ao_alpha(k,i) * integral - ao_bi_elec_integral_beta_tmp (l,j) -= HF_density_matrix_ao_beta (k,i) * integral - enddo - enddo - enddo - !$OMP END DO NOWAIT - !$OMP CRITICAL - ao_bi_elec_integral_alpha += ao_bi_elec_integral_alpha_tmp - !$OMP END CRITICAL - !$OMP CRITICAL - ao_bi_elec_integral_beta += ao_bi_elec_integral_beta_tmp - !$OMP END CRITICAL - deallocate(keys,values,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp) - !$OMP END PARALLEL - - endif - -END_PROVIDER - - - - - - -BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_mo, (mo_tot_num_align,mo_tot_num) ] - implicit none - BEGIN_DOC - ! Fock matrix on the MO basis - END_DOC - double precision, allocatable :: T(:,:) - allocate ( T(ao_num_align,mo_tot_num) ) - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T - call dgemm('N','N', ao_num, mo_tot_num, ao_num, & - 1.d0, Fock_matrix_alpha_ao,size(Fock_matrix_alpha_ao,1), & - mo_coef, size(mo_coef,1), & - 0.d0, T, ao_num_align) - call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, & - 1.d0, mo_coef,size(mo_coef,1), & - T, size(T,1), & - 0.d0, Fock_matrix_alpha_mo, mo_tot_num_align) - deallocate(T) -END_PROVIDER - - -BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot_num) ] - implicit none - BEGIN_DOC - ! Fock matrix on the MO basis - END_DOC - double precision, allocatable :: T(:,:) - allocate ( T(ao_num_align,mo_tot_num) ) - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T - call dgemm('N','N', ao_num, mo_tot_num, ao_num, & - 1.d0, Fock_matrix_beta_ao,size(Fock_matrix_beta_ao,1), & - mo_coef, size(mo_coef,1), & - 0.d0, T, ao_num_align) - call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, & - 1.d0, mo_coef,size(mo_coef,1), & - T, size(T,1), & - 0.d0, Fock_matrix_beta_mo, mo_tot_num_align) - deallocate(T) -END_PROVIDER - -BEGIN_PROVIDER [ double precision, HF_energy ] - implicit none - BEGIN_DOC - ! Hartree-Fock energy - END_DOC - HF_energy = nuclear_repulsion - - integer :: i,j - do j=1,ao_num - do i=1,ao_num - HF_energy += 0.5d0 * ( & - (ao_mono_elec_integral(i,j) + Fock_matrix_alpha_ao(i,j) ) * HF_density_matrix_ao_alpha(i,j) +& - (ao_mono_elec_integral(i,j) + Fock_matrix_beta_ao (i,j) ) * HF_density_matrix_ao_beta (i,j) ) - enddo - enddo - -END_PROVIDER - - -BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ] - implicit none - BEGIN_DOC - ! Fock matrix in AO basis set - END_DOC - - if ( (elec_alpha_num == elec_beta_num).and. & - (level_shift == 0.) ) & - then - integer :: i,j - do j=1,ao_num - !DIR$ VECTOR ALIGNED - do i=1,ao_num_align - Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j) - enddo - enddo - else - double precision, allocatable :: T(:,:), M(:,:) - integer :: ierr - ! F_ao = S C F_mo C^t S - allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num),stat=ierr) - if (ierr /=0 ) then - print *, irp_here, ' : allocation failed' - endif - -! ao_overlap (ao_num,ao_num) . mo_coef (ao_num,mo_tot_num) -! -> M(ao_num,mo_tot_num) - call dgemm('N','N', ao_num,mo_tot_num,ao_num, 1.d0, & - ao_overlap, size(ao_overlap,1), & - mo_coef, size(mo_coef,1), & - 0.d0, & - M, size(M,1)) - -! M(ao_num,mo_tot_num) . Fock_matrix_mo (mo_tot_num,mo_tot_num) -! -> T(ao_num,mo_tot_num) - call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, & - M, size(M,1), & - Fock_matrix_mo, size(Fock_matrix_mo,1), & - 0.d0, & - T, size(T,1)) - -! T(ao_num,mo_tot_num) . mo_coef^T (mo_tot_num,ao_num) -! -> M(ao_num,ao_num) - call dgemm('N','T', ao_num,ao_num,mo_tot_num, 1.d0, & - T, size(T,1), & - mo_coef, size(mo_coef,1), & - 0.d0, & - M, size(M,1)) - -! M(ao_num,ao_num) . ao_overlap (ao_num,ao_num) -! -> Fock_matrix_ao(ao_num,ao_num) - call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, & - M, size(M,1), & - ao_overlap, size(ao_overlap,1), & - 0.d0, & - Fock_matrix_ao, size(Fock_matrix_ao,1)) - - - deallocate(T) - endif -END_PROVIDER - -subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO) - implicit none - integer, intent(in) :: LDFMO ! size(FMO,1) - integer, intent(in) :: LDFAO ! size(FAO,1) - double precision, intent(in) :: FMO(LDFMO,*) - double precision, intent(out) :: FAO(LDFAO,*) - - double precision, allocatable :: T(:,:), M(:,:) - integer :: ierr - ! F_ao = S C F_mo C^t S - allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num),stat=ierr) - if (ierr /=0 ) then - print *, irp_here, ' : allocation failed' - endif - -! ao_overlap (ao_num,ao_num) . mo_coef (ao_num,mo_tot_num) -! -> M(ao_num,mo_tot_num) - call dgemm('N','N', ao_num,mo_tot_num,ao_num, 1.d0, & - ao_overlap, size(ao_overlap,1), & - mo_coef, size(mo_coef,1), & - 0.d0, & - M, size(M,1)) - -! M(ao_num,mo_tot_num) . FMO (mo_tot_num,mo_tot_num) -! -> T(ao_num,mo_tot_num) - call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, & - M, size(M,1), & - FMO, size(FMO,1), & - 0.d0, & - T, size(T,1)) - -! T(ao_num,mo_tot_num) . mo_coef^T (mo_tot_num,ao_num) -! -> M(ao_num,ao_num) - call dgemm('N','T', ao_num,ao_num,mo_tot_num, 1.d0, & - T, size(T,1), & - mo_coef, size(mo_coef,1), & - 0.d0, & - M, size(M,1)) - -! M(ao_num,ao_num) . ao_overlap (ao_num,ao_num) -! -> Fock_matrix_ao(ao_num,ao_num) - call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, & - M, size(M,1), & - ao_overlap, size(ao_overlap,1), & - 0.d0, & - FAO, size(FAO,1)) - deallocate(T,M) -end - diff --git a/plugins/SCF_density/HF_density_matrix_ao.irp.f b/plugins/SCF_density/HF_density_matrix_ao.irp.f deleted file mode 100644 index a9d601c7..00000000 --- a/plugins/SCF_density/HF_density_matrix_ao.irp.f +++ /dev/null @@ -1,66 +0,0 @@ -BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ] - implicit none - BEGIN_DOC - ! S^-1 x Alpha density matrix in the AO basis x S^-1 - END_DOC - -! call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, & -! mo_coef, size(mo_coef,1), & -! mo_coef, size(mo_coef,1), 0.d0, & -! HF_density_matrix_ao_alpha, size(HF_density_matrix_ao_alpha,1)) - integer :: i,j,k,l - double precision :: test_alpha - HF_density_matrix_ao_alpha = 0.d0 - do i = 1, mo_tot_num - do j = 1, mo_tot_num - if(dabs(mo_general_density_alpha(i,j)).le.1.d-10)cycle - do k = 1, ao_num - do l = 1, ao_num - HF_density_matrix_ao_alpha(k,l) += mo_coef(k,i) * mo_coef(l,j) * mo_general_density_alpha(i,j) - enddo - enddo - enddo - enddo - -END_PROVIDER - -BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ] - implicit none - BEGIN_DOC - ! S^-1 Beta density matrix in the AO basis x S^-1 - END_DOC - -! call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, & -! mo_coef, size(mo_coef,1), & -! mo_coef, size(mo_coef,1), 0.d0, & -! HF_density_matrix_ao_beta, size(HF_density_matrix_ao_beta,1)) - integer :: i,j,k,l - double precision :: test_beta - HF_density_matrix_ao_beta = 0.d0 - do i = 1, mo_tot_num - do j = 1, mo_tot_num - do k = 1, ao_num - do l = 1, ao_num - HF_density_matrix_ao_beta(k,l) += mo_coef(k,i) * mo_coef(l,j) * mo_general_density_beta(i,j) - enddo - enddo - enddo - enddo - -END_PROVIDER - -BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ] - implicit none - BEGIN_DOC - ! S^-1 Density matrix in the AO basis S^-1 - END_DOC - ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_alpha,1)) - if (elec_alpha_num== elec_beta_num) then - HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_alpha - else - ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_beta ,1)) - HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_beta - endif - -END_PROVIDER - diff --git a/plugins/SCF_density/NEEDED_CHILDREN_MODULES b/plugins/SCF_density/NEEDED_CHILDREN_MODULES deleted file mode 100644 index a52d6e8e..00000000 --- a/plugins/SCF_density/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ -Integrals_Bielec MOGuess Bitmask diff --git a/plugins/SCF_density/README.rst b/plugins/SCF_density/README.rst deleted file mode 100644 index 0699bf28..00000000 --- a/plugins/SCF_density/README.rst +++ /dev/null @@ -1,175 +0,0 @@ -=================== -SCF_density Module -=================== - -From the 140 molecules of the G2 set, only LiO, ONa don't converge well. - -Needed Modules -============== - -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. - -.. image:: tree_dependency.png - -* `Integrals_Bielec `_ -* `MOGuess `_ - -Needed Modules -============== -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. - - -.. image:: tree_dependency.png - -* `Integrals_Bielec `_ -* `MOGuess `_ -* `Bitmask `_ - -Documentation -============= -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. - - -`ao_bi_elec_integral_alpha `_ - Alpha Fock matrix in AO basis set - - -`ao_bi_elec_integral_beta `_ - Alpha Fock matrix in AO basis set - - -`create_guess `_ - Create an MO guess if no MOs are present in the EZFIO directory - - -`damping_scf `_ - Undocumented - - -`diagonal_fock_matrix_mo `_ - Diagonal Fock matrix in the MO basis - - -`diagonal_fock_matrix_mo_sum `_ - diagonal element of the fock matrix calculated as the sum over all the interactions - with all the electrons in the RHF determinant - diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij - - -`eigenvectors_fock_matrix_mo `_ - Diagonal Fock matrix in the MO basis - - -`fock_matrix_alpha_ao `_ - Alpha Fock matrix in AO basis set - - -`fock_matrix_alpha_mo `_ - Fock matrix on the MO basis - - -`fock_matrix_ao `_ - Fock matrix in AO basis set - - -`fock_matrix_beta_ao `_ - Alpha Fock matrix in AO basis set - - -`fock_matrix_beta_mo `_ - Fock matrix on the MO basis - - -`fock_matrix_diag_mo `_ - Fock matrix on the MO basis. - For open shells, the ROHF Fock Matrix is - .br - | F-K | F + K/2 | F | - |---------------------------------| - | F + K/2 | F | F - K/2 | - |---------------------------------| - | F | F - K/2 | F + K | - .br - F = 1/2 (Fa + Fb) - .br - K = Fb - Fa - .br - - -`fock_matrix_mo `_ - Fock matrix on the MO basis. - For open shells, the ROHF Fock Matrix is - .br - | F-K | F + K/2 | F | - |---------------------------------| - | F + K/2 | F | F - K/2 | - |---------------------------------| - | F | F - K/2 | F + K | - .br - F = 1/2 (Fa + Fb) - .br - K = Fb - Fa - .br - - -`fock_mo_to_ao `_ - Undocumented - - -`guess `_ - Undocumented - - -`hf_density_matrix_ao `_ - S^-1 Density matrix in the AO basis S^-1 - - -`hf_density_matrix_ao_alpha `_ - S^-1 x Alpha density matrix in the AO basis x S^-1 - - -`hf_density_matrix_ao_beta `_ - S^-1 Beta density matrix in the AO basis x S^-1 - - -`hf_energy `_ - Hartree-Fock energy - - -`huckel_guess `_ - Build the MOs using the extended Huckel model - - -`level_shift `_ - Energy shift on the virtual MOs to improve SCF convergence - - -`mo_guess_type `_ - Initial MO guess. Can be [ Huckel | HCore ] - - -`n_it_scf_max `_ - Maximum number of SCF iterations - - -`no_oa_or_av_opt `_ - If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure - - -`run `_ - Run SCF calculation - - -`scf `_ - Produce `Hartree_Fock` MO orbital - output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ - output: hartree_fock.energy - optional: mo_basis.mo_coef - - -`thresh_scf `_ - Threshold on the convergence of the Hartree Fock energy - diff --git a/plugins/SCF_density/damping_SCF.irp.f b/plugins/SCF_density/damping_SCF.irp.f deleted file mode 100644 index aa6f02b0..00000000 --- a/plugins/SCF_density/damping_SCF.irp.f +++ /dev/null @@ -1,132 +0,0 @@ -subroutine damping_SCF - implicit none - double precision :: E - double precision, allocatable :: D_alpha(:,:), D_beta(:,:) - double precision :: E_new - double precision, allocatable :: D_new_alpha(:,:), D_new_beta(:,:), F_new(:,:) - double precision, allocatable :: delta_alpha(:,:), delta_beta(:,:) - double precision :: lambda, E_half, a, b, delta_D, delta_E, E_min - - integer :: i,j,k - logical :: saving - character :: save_char - - allocate( & - D_alpha( ao_num_align, ao_num ), & - D_beta( ao_num_align, ao_num ), & - F_new( ao_num_align, ao_num ), & - D_new_alpha( ao_num_align, ao_num ), & - D_new_beta( ao_num_align, ao_num ), & - delta_alpha( ao_num_align, ao_num ), & - delta_beta( ao_num_align, ao_num )) - - do j=1,ao_num - do i=1,ao_num - D_alpha(i,j) = HF_density_matrix_ao_alpha(i,j) - D_beta (i,j) = HF_density_matrix_ao_beta (i,j) - enddo - enddo - - - call write_time(output_hartree_fock) - - write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & - '====','================','================','================', '====' - write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & - ' N ', 'Energy ', 'Energy diff ', 'Density diff ', 'Save' - write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') & - '====','================','================','================', '====' - - E = HF_energy + 1.d0 - E_min = HF_energy - delta_D = 0.d0 - do k=1,n_it_scf_max - - delta_E = HF_energy - E - E = HF_energy - - if ( (delta_E < 0.d0).and.(dabs(delta_E) < thresh_scf) ) then - exit - endif - - saving = E < E_min - if (saving) then - call save_mos - save_char = 'X' - E_min = E - else - save_char = ' ' - endif - - write(output_hartree_fock,'(I4,1X,F16.10, 1X, F16.10, 1X, F16.10, 3X, A )') & - k, E, delta_E, delta_D, save_char - - D_alpha = HF_density_matrix_ao_alpha - D_beta = HF_density_matrix_ao_beta - mo_coef = eigenvectors_fock_matrix_mo - TOUCH mo_coef - - D_new_alpha = HF_density_matrix_ao_alpha - D_new_beta = HF_density_matrix_ao_beta - F_new = Fock_matrix_ao - E_new = HF_energy - - delta_alpha = D_new_alpha - D_alpha - delta_beta = D_new_beta - D_beta - - lambda = .5d0 - E_half = 0.d0 - do while (E_half > E) - HF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha - HF_density_matrix_ao_beta = D_beta + lambda * delta_beta - TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta - mo_coef = eigenvectors_fock_matrix_mo - TOUCH mo_coef - E_half = HF_energy - if ((E_half > E).and.(E_new < E)) then - lambda = 1.d0 - exit - else if ((E_half > E).and.(lambda > 5.d-4)) then - lambda = 0.5d0 * lambda - E_new = E_half - else - exit - endif - enddo - - a = (E_new + E - 2.d0*E_half)*2.d0 - b = -E_new - 3.d0*E + 4.d0*E_half - lambda = -lambda*b/(a+1.d-16) - D_alpha = (1.d0-lambda) * D_alpha + lambda * D_new_alpha - D_beta = (1.d0-lambda) * D_beta + lambda * D_new_beta - delta_E = HF_energy - E - do j=1,ao_num - do i=1,ao_num - delta_D = delta_D + & - (D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j))*(D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j)) + & - (D_beta (i,j) - HF_density_matrix_ao_beta (i,j))*(D_beta (i,j) - HF_density_matrix_ao_beta (i,j)) - enddo - enddo - delta_D = dsqrt(delta_D/dble(ao_num)**2) - HF_density_matrix_ao_alpha = D_alpha - HF_density_matrix_ao_beta = D_beta - TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta - mo_coef = eigenvectors_fock_matrix_mo - TOUCH mo_coef - - - enddo - write(output_hartree_fock,'(A4,1X,A16, 1X, A16, 1X, A16, 1X, A4 )') '====','================','================','================', '====' - write(output_hartree_fock,*) - - if(.not.no_oa_or_av_opt)then - call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label,1) - endif - - call write_double(output_hartree_fock, E_min, 'Hartree-Fock energy') - call ezfio_set_hartree_fock_energy(E_min) - - call write_time(output_hartree_fock) - - deallocate(D_alpha,D_beta,F_new,D_new_alpha,D_new_beta,delta_alpha,delta_beta) -end diff --git a/plugins/SCF_density/diagonalize_fock.irp.f b/plugins/SCF_density/diagonalize_fock.irp.f deleted file mode 100644 index 2983abeb..00000000 --- a/plugins/SCF_density/diagonalize_fock.irp.f +++ /dev/null @@ -1,124 +0,0 @@ - BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ] -&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ] - implicit none - BEGIN_DOC - ! Diagonal Fock matrix in the MO basis - END_DOC - - integer :: i,j - integer :: liwork, lwork, n, info - integer, allocatable :: iwork(:) - double precision, allocatable :: work(:), F(:,:), S(:,:) - - - allocate( F(mo_tot_num_align,mo_tot_num) ) - do j=1,mo_tot_num - do i=1,mo_tot_num - F(i,j) = Fock_matrix_mo(i,j) - enddo - enddo -! print*, no_oa_or_av_opt - if(no_oa_or_av_opt)then - integer :: iorb,jorb - do i = 1, n_act_orb - iorb = list_act(i) - do j = 1, n_inact_orb - jorb = list_inact(j) - F(iorb,jorb) = 0.d0 - F(jorb,iorb) = 0.d0 - enddo - do j = 1, n_virt_orb - jorb = list_virt(j) - F(iorb,jorb) = 0.d0 - F(jorb,iorb) = 0.d0 - enddo - do j = 1, n_core_orb - jorb = list_core(j) - F(iorb,jorb) = 0.d0 - F(jorb,iorb) = 0.d0 - enddo - enddo -! do i = 1, n_act_orb -! iorb = list_act(i) -! write(*,'(100(F16.10,X))')F(iorb,:) -! enddo - endif - - - - - ! Insert level shift here - do i = elec_beta_num+1, elec_alpha_num - F(i,i) += 0.5d0*level_shift - enddo - - do i = elec_alpha_num+1, mo_tot_num - F(i,i) += level_shift - enddo - - n = mo_tot_num - lwork = 1+6*n + 2*n*n - liwork = 3 + 5*n - - allocate(work(lwork), iwork(liwork) ) - - lwork = -1 - liwork = -1 - - call dsyevd( 'V', 'U', mo_tot_num, F, & - size(F,1), diagonal_Fock_matrix_mo, & - work, lwork, iwork, liwork, info) - - if (info /= 0) then - print *, irp_here//' failed : ', info - stop 1 - endif - lwork = int(work(1)) - liwork = iwork(1) - deallocate(work,iwork) - allocate(work(lwork), iwork(liwork) ) - - call dsyevd( 'V', 'U', mo_tot_num, F, & - size(F,1), diagonal_Fock_matrix_mo, & - work, lwork, iwork, liwork, info) - - if (info /= 0) then - print *, irp_here//' failed : ', info - stop 1 - endif - - call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, & - mo_coef, size(mo_coef,1), F, size(F,1), & - 0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1)) - deallocate(work, iwork, F) - - -! endif - -END_PROVIDER - -BEGIN_PROVIDER [double precision, diagonal_Fock_matrix_mo_sum, (mo_tot_num)] - implicit none - BEGIN_DOC - ! diagonal element of the fock matrix calculated as the sum over all the interactions - ! with all the electrons in the RHF determinant - ! diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij - END_DOC - integer :: i,j - double precision :: accu - do j = 1,elec_alpha_num - accu = 0.d0 - do i = 1, elec_alpha_num - accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j) - enddo - diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j) - enddo - do j = elec_alpha_num+1,mo_tot_num - accu = 0.d0 - do i = 1, elec_alpha_num - accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j) - enddo - diagonal_Fock_matrix_mo_sum(j) = accu + mo_mono_elec_integral(j,j) - enddo - -END_PROVIDER diff --git a/plugins/SCF_density/huckel.irp.f b/plugins/SCF_density/huckel.irp.f deleted file mode 100644 index 103de83a..00000000 --- a/plugins/SCF_density/huckel.irp.f +++ /dev/null @@ -1,32 +0,0 @@ -subroutine huckel_guess - implicit none - BEGIN_DOC -! Build the MOs using the extended Huckel model - END_DOC - integer :: i,j - double precision :: accu - double precision :: c - character*(64) :: label - - label = "Guess" - call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral, & - size(mo_mono_elec_integral,1), & - size(mo_mono_elec_integral,2),label,1) - TOUCH mo_coef - - c = 0.5d0 * 1.75d0 - - do j=1,ao_num - !DIR$ VECTOR ALIGNED - do i=1,ao_num - Fock_matrix_ao(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral_diag(i) + & - ao_mono_elec_integral_diag(j)) - enddo - Fock_matrix_ao(j,j) = Fock_matrix_alpha_ao(j,j) - enddo - TOUCH Fock_matrix_ao - mo_coef = eigenvectors_fock_matrix_mo - SOFT_TOUCH mo_coef - call save_mos - -end diff --git a/plugins/Slater_rules_DFT/NEEDED_CHILDREN_MODULES b/plugins/Slater_rules_DFT/NEEDED_CHILDREN_MODULES deleted file mode 100644 index 994f4bf6..00000000 --- a/plugins/Slater_rules_DFT/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ -Determinants Integrals_restart_DFT Davidson diff --git a/plugins/Slater_rules_DFT/README.rst b/plugins/Slater_rules_DFT/README.rst deleted file mode 100644 index f492095e..00000000 --- a/plugins/Slater_rules_DFT/README.rst +++ /dev/null @@ -1,12 +0,0 @@ -================ -Slater_rules_DFT -================ - -Needed Modules -============== -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. -Documentation -============= -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. diff --git a/plugins/Slater_rules_DFT/Slater_rules_DFT.main.irp.f b/plugins/Slater_rules_DFT/Slater_rules_DFT.main.irp.f deleted file mode 100644 index 3d99e376..00000000 --- a/plugins/Slater_rules_DFT/Slater_rules_DFT.main.irp.f +++ /dev/null @@ -1,38 +0,0 @@ -program Slater_rules_DFT - implicit none - BEGIN_DOC -! TODO - END_DOC - print *, ' _/ ' - print *, ' -:\_?, _Jm####La ' - print *, 'J"(:" > _]#AZ#Z#UUZ##, ' - print *, '_,::./ %(|i%12XmX1*1XL _?, ' - print *, ' \..\ _\(vmWQwodY+ia%lnL _",/ ( ' - print *, ' .:< ]J=mQD?WXn|,)nr" ' - print *, ' 4XZ#Xov1v}=)vnXAX1nnv;1n" ' - print *, ' ]XX#ZXoovvvivnnnlvvo2*i7 ' - print *, ' "23Z#1S2oo2XXSnnnoSo2>v" ' - print *, ' miX#L -~`""!!1}oSoe|i7 ' - print *, ' 4cn#m, v221=|v[ ' - print *, ' ]hI3Zma,;..__wXSe=+vo ' - print *, ' ]Zov*XSUXXZXZXSe||vo2 ' - print *, ' ]Z#>=|< ' - print *, ' -ziiiii||||||+||==+> ' - print *, ' -%|+++||=|=+|=|==/ ' - print *, ' -a>====+|====-:- ' - print *, ' "~,- -- /- ' - print *, ' -. )> ' - print *, ' .~ +- ' - print *, ' . .... : . ' - print *, ' -------~ ' - print *, '' -end diff --git a/plugins/Slater_rules_DFT/energy.irp.f b/plugins/Slater_rules_DFT/energy.irp.f deleted file mode 100644 index 7734d73e..00000000 --- a/plugins/Slater_rules_DFT/energy.irp.f +++ /dev/null @@ -1,7 +0,0 @@ -! BEGIN_PROVIDER [double precision, energy_total] -!&BEGIN_PROVIDER [double precision, energy_one_electron] -!&BEGIN_PROVIDER [double precision, energy_hartree] -!&BEGIN_PROVIDER [double precision, energy] -! implicit none -! -!END_PROVIDER diff --git a/plugins/Slater_rules_DFT/slater_rules_erf.irp.f b/plugins/Slater_rules_DFT/slater_rules_erf.irp.f deleted file mode 100644 index 64d5d217..00000000 --- a/plugins/Slater_rules_DFT/slater_rules_erf.irp.f +++ /dev/null @@ -1,445 +0,0 @@ - -subroutine i_H_j_erf(key_i,key_j,Nint,hij) - use bitmasks - implicit none - BEGIN_DOC - ! Returns where i and j are determinants - END_DOC - integer, intent(in) :: Nint - integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) - double precision, intent(out) :: hij - - integer :: exc(0:2,2,2) - integer :: degree - double precision :: get_mo_bielec_integral_erf - integer :: m,n,p,q - integer :: i,j,k - integer :: occ(Nint*bit_kind_size,2) - double precision :: diag_H_mat_elem_erf, phase,phase_2 - integer :: n_occ_ab(2) - PROVIDE mo_bielec_integrals_erf_in_map mo_integrals_erf_map big_array_exchange_integrals_erf - - ASSERT (Nint > 0) - ASSERT (Nint == N_int) - ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num) - ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num) - ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num) - ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num) - - hij = 0.d0 - !DIR$ FORCEINLINE - call get_excitation_degree(key_i,key_j,degree,Nint) - integer :: spin - select case (degree) - case (2) - call get_double_excitation(key_i,key_j,exc,phase,Nint) - if (exc(0,1,1) == 1) then - ! Mono alpha, mono beta - if(exc(1,1,1) == exc(1,2,2) )then - hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1)) - else if (exc(1,2,1) ==exc(1,1,2))then - hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2)) - else - hij = phase*get_mo_bielec_integral_erf( & - exc(1,1,1), & - exc(1,1,2), & - exc(1,2,1), & - exc(1,2,2) ,mo_integrals_erf_map) - endif - else if (exc(0,1,1) == 2) then - ! Double alpha - hij = phase*(get_mo_bielec_integral_erf( & - exc(1,1,1), & - exc(2,1,1), & - exc(1,2,1), & - exc(2,2,1) ,mo_integrals_erf_map) - & - get_mo_bielec_integral_erf( & - exc(1,1,1), & - exc(2,1,1), & - exc(2,2,1), & - exc(1,2,1) ,mo_integrals_erf_map) ) - else if (exc(0,1,2) == 2) then - ! Double beta - hij = phase*(get_mo_bielec_integral_erf( & - exc(1,1,2), & - exc(2,1,2), & - exc(1,2,2), & - exc(2,2,2) ,mo_integrals_erf_map) - & - get_mo_bielec_integral_erf( & - exc(1,1,2), & - exc(2,1,2), & - exc(2,2,2), & - exc(1,2,2) ,mo_integrals_erf_map) ) - endif - case (1) - call get_mono_excitation(key_i,key_j,exc,phase,Nint) - !DIR$ FORCEINLINE - call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) - if (exc(0,1,1) == 1) then - ! Mono alpha - m = exc(1,1,1) - p = exc(1,2,1) - spin = 1 - do i = 1, n_occ_ab(1) - hij += -big_array_exchange_integrals_erf(occ(i,1),m,p) + big_array_coulomb_integrals_erf(occ(i,1),m,p) - enddo - do i = 1, n_occ_ab(2) - hij += big_array_coulomb_integrals_erf(occ(i,2),m,p) - enddo - else - ! Mono beta - m = exc(1,1,2) - p = exc(1,2,2) - spin = 2 - do i = 1, n_occ_ab(2) - hij += -big_array_exchange_integrals_erf(occ(i,2),m,p) + big_array_coulomb_integrals_erf(occ(i,2),m,p) - enddo - do i = 1, n_occ_ab(1) - hij += big_array_coulomb_integrals_erf(occ(i,1),m,p) - enddo - endif - hij = hij + mo_nucl_elec_integral(m,p) + mo_kinetic_integral(m,p) - hij = hij * phase - case (0) - hij = diag_H_mat_elem_erf(key_i,Nint) - end select -end - -double precision function diag_H_mat_elem_erf(key_i,Nint) - implicit none - integer(bit_kind), intent(in) :: key_i(N_int,2) - integer, intent(in) :: Nint - integer :: i,j - integer :: occ(Nint*bit_kind_size,2) - integer :: n_occ_ab(2) - call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) - diag_H_mat_elem_erf = 0.d0 - ! alpha - alpha - do i = 1, n_occ_ab(1) - diag_H_mat_elem_erf += mo_nucl_elec_integral(occ(i,1),mo_nucl_elec_integral(i,1)) - do j = i+1, n_occ_ab(1) - diag_H_mat_elem_erf += mo_bielec_integral_erf_jj_anti(occ(i,1),occ(j,1)) - enddo - enddo - - ! beta - beta - do i = 1, n_occ_ab(2) - diag_H_mat_elem_erf += mo_nucl_elec_integral(occ(i,2),mo_nucl_elec_integral(i,2)) - do j = i+1, n_occ_ab(2) - diag_H_mat_elem_erf += mo_bielec_integral_erf_jj_anti(occ(i,2),occ(j,2)) - enddo - enddo - - ! alpha - beta - do i = 1, n_occ_ab(1) - do j = 1, n_occ_ab(2) - diag_H_mat_elem_erf += mo_bielec_integral_erf_jj(occ(i,1),occ(j,2)) - enddo - enddo - -end - - - -subroutine i_H_j_erf_and_short_coulomb(key_i,key_j,Nint,hij) - use bitmasks - implicit none - BEGIN_DOC - ! Returns where i and j are determinants - END_DOC - integer, intent(in) :: Nint - integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) - double precision, intent(out) :: hij - - integer :: exc(0:2,2,2) - integer :: degree - double precision :: get_mo_bielec_integral_erf - integer :: m,n,p,q - integer :: i,j,k - integer :: occ(Nint*bit_kind_size,2) - double precision :: diag_H_mat_elem_erf, phase,phase_2 - integer :: n_occ_ab(2) - PROVIDE mo_bielec_integrals_erf_in_map mo_integrals_erf_map big_array_exchange_integrals_erf - - ASSERT (Nint > 0) - ASSERT (Nint == N_int) - ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num) - ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num) - ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num) - ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num) - - hij = 0.d0 - !DIR$ FORCEINLINE - call get_excitation_degree(key_i,key_j,degree,Nint) - integer :: spin - select case (degree) - case (2) - call get_double_excitation(key_i,key_j,exc,phase,Nint) - if (exc(0,1,1) == 1) then - ! Mono alpha, mono beta - if(exc(1,1,1) == exc(1,2,2) )then - hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1)) - else if (exc(1,2,1) ==exc(1,1,2))then - hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2)) - else - hij = phase*get_mo_bielec_integral_erf( & - exc(1,1,1), & - exc(1,1,2), & - exc(1,2,1), & - exc(1,2,2) ,mo_integrals_erf_map) - endif - else if (exc(0,1,1) == 2) then - ! Double alpha - hij = phase*(get_mo_bielec_integral_erf( & - exc(1,1,1), & - exc(2,1,1), & - exc(1,2,1), & - exc(2,2,1) ,mo_integrals_erf_map) - & - get_mo_bielec_integral_erf( & - exc(1,1,1), & - exc(2,1,1), & - exc(2,2,1), & - exc(1,2,1) ,mo_integrals_erf_map) ) - else if (exc(0,1,2) == 2) then - ! Double beta - hij = phase*(get_mo_bielec_integral_erf( & - exc(1,1,2), & - exc(2,1,2), & - exc(1,2,2), & - exc(2,2,2) ,mo_integrals_erf_map) - & - get_mo_bielec_integral_erf( & - exc(1,1,2), & - exc(2,1,2), & - exc(2,2,2), & - exc(1,2,2) ,mo_integrals_erf_map) ) - endif - case (1) - call get_mono_excitation(key_i,key_j,exc,phase,Nint) - !DIR$ FORCEINLINE - call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) - if (exc(0,1,1) == 1) then - ! Mono alpha - m = exc(1,1,1) - p = exc(1,2,1) - spin = 1 - do i = 1, n_occ_ab(1) - hij += -big_array_exchange_integrals_erf(occ(i,1),m,p) + big_array_coulomb_integrals_erf(occ(i,1),m,p) - enddo - do i = 1, n_occ_ab(2) - hij += big_array_coulomb_integrals_erf(occ(i,2),m,p) - enddo - else - ! Mono beta - m = exc(1,1,2) - p = exc(1,2,2) - spin = 2 - do i = 1, n_occ_ab(2) - hij += -big_array_exchange_integrals_erf(occ(i,2),m,p) + big_array_coulomb_integrals_erf(occ(i,2),m,p) - enddo - do i = 1, n_occ_ab(1) - hij += big_array_coulomb_integrals_erf(occ(i,1),m,p) - enddo - endif - hij = hij + mo_nucl_elec_integral(m,p) + mo_kinetic_integral(m,p) + effective_short_range_operator(m,p) - hij = hij * phase - case (0) - hij = diag_H_mat_elem_erf(key_i,Nint) - end select -end - -double precision function diag_H_mat_elem_erf_and_short_coulomb(key_i,Nint) - implicit none - integer(bit_kind), intent(in) :: key_i(N_int,2) - integer, intent(in) :: Nint - integer :: i,j - integer :: occ(Nint*bit_kind_size,2) - integer :: n_occ_ab(2) - - call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) - diag_H_mat_elem_erf_and_short_coulomb = 0.d0 - ! alpha - alpha - do i = 1, n_occ_ab(1) - diag_H_mat_elem_erf_and_short_coulomb += mo_nucl_elec_integral(occ(i,1),mo_nucl_elec_integral(i,1)) + mo_kinetic_integral(occ(i,1),mo_nucl_elec_integral(i,1)) & - + effective_short_range_operator(occ(i,1),occ(i,1)) - do j = i+1, n_occ_ab(1) - diag_H_mat_elem_erf_and_short_coulomb += mo_bielec_integral_erf_jj_anti(occ(i,1),occ(j,1)) - enddo - enddo - - ! beta - beta - do i = 1, n_occ_ab(2) - diag_H_mat_elem_erf_and_short_coulomb += mo_nucl_elec_integral(occ(i,2),mo_nucl_elec_integral(i,2)) + mo_kinetic_integral(occ(i,2),mo_nucl_elec_integral(i,2)) & - + effective_short_range_operator(occ(i,2),occ(i,2)) - do j = i+1, n_occ_ab(2) - diag_H_mat_elem_erf_and_short_coulomb += mo_bielec_integral_erf_jj_anti(occ(i,2),occ(j,2)) - enddo - enddo - - ! alpha - beta - do i = 1, n_occ_ab(1) - do j = 1, n_occ_ab(2) - diag_H_mat_elem_erf_and_short_coulomb += mo_bielec_integral_erf_jj(occ(i,1),occ(j,2)) - enddo - enddo - -end - - -subroutine i_H_j_erf_component(key_i,key_j,Nint,hij_core,hij_hartree,hij_erf,hij_total) - use bitmasks - implicit none - BEGIN_DOC - ! Returns where i and j are determinants - END_DOC - integer, intent(in) :: Nint - integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) - double precision, intent(out) :: hij_core - double precision, intent(out) :: hij_hartree - double precision, intent(out) :: hij_erf - double precision, intent(out) :: hij_total - - integer :: exc(0:2,2,2) - integer :: degree - double precision :: get_mo_bielec_integral_erf - integer :: m,n,p,q - integer :: i,j,k - integer :: occ(Nint*bit_kind_size,2) - double precision :: diag_H_mat_elem_erf, phase,phase_2 - integer :: n_occ_ab(2) - PROVIDE mo_bielec_integrals_erf_in_map mo_integrals_erf_map big_array_exchange_integrals_erf - - ASSERT (Nint > 0) - ASSERT (Nint == N_int) - ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num) - ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num) - ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num) - ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num) - - hij_core = 0.d0 - hij_hartree = 0.d0 - hij_erf = 0.d0 - - !DIR$ FORCEINLINE - call get_excitation_degree(key_i,key_j,degree,Nint) - integer :: spin - select case (degree) - case (2) - call get_double_excitation(key_i,key_j,exc,phase,Nint) - if (exc(0,1,1) == 1) then - ! Mono alpha, mono beta - if(exc(1,1,1) == exc(1,2,2) )then - hij_erf = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1)) - else if (exc(1,2,1) ==exc(1,1,2))then - hij_erf = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2)) - else - hij_erf = phase*get_mo_bielec_integral_erf( & - exc(1,1,1), & - exc(1,1,2), & - exc(1,2,1), & - exc(1,2,2) ,mo_integrals_erf_map) - endif - else if (exc(0,1,1) == 2) then - ! Double alpha - hij_erf = phase*(get_mo_bielec_integral_erf( & - exc(1,1,1), & - exc(2,1,1), & - exc(1,2,1), & - exc(2,2,1) ,mo_integrals_erf_map) - & - get_mo_bielec_integral_erf( & - exc(1,1,1), & - exc(2,1,1), & - exc(2,2,1), & - exc(1,2,1) ,mo_integrals_erf_map) ) - else if (exc(0,1,2) == 2) then - ! Double beta - hij_erf = phase*(get_mo_bielec_integral_erf( & - exc(1,1,2), & - exc(2,1,2), & - exc(1,2,2), & - exc(2,2,2) ,mo_integrals_erf_map) - & - get_mo_bielec_integral_erf( & - exc(1,1,2), & - exc(2,1,2), & - exc(2,2,2), & - exc(1,2,2) ,mo_integrals_erf_map) ) - endif - case (1) - call get_mono_excitation(key_i,key_j,exc,phase,Nint) - !DIR$ FORCEINLINE - call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) - if (exc(0,1,1) == 1) then - ! Mono alpha - m = exc(1,1,1) - p = exc(1,2,1) - spin = 1 - do i = 1, n_occ_ab(1) - hij_erf += -big_array_exchange_integrals_erf(occ(i,1),m,p) + big_array_coulomb_integrals_erf(occ(i,1),m,p) - enddo - do i = 1, n_occ_ab(2) - hij_erf += big_array_coulomb_integrals_erf(occ(i,2),m,p) - enddo - else - ! Mono beta - m = exc(1,1,2) - p = exc(1,2,2) - spin = 2 - do i = 1, n_occ_ab(2) - hij_erf += -big_array_exchange_integrals_erf(occ(i,2),m,p) + big_array_coulomb_integrals_erf(occ(i,2),m,p) - enddo - do i = 1, n_occ_ab(1) - hij_erf += big_array_coulomb_integrals_erf(occ(i,1),m,p) - enddo - endif - hij_core = mo_nucl_elec_integral(m,p) + mo_kinetic_integral(m,p) - hij_hartree = effective_short_range_operator(m,p) - hij_total = (hij_erf + hij_core + hij_hartree) * phase - case (0) - call diag_H_mat_elem_erf_component(key_i,hij_core,hij_hartree,hij_erf,hij_total,Nint) - end select -end - -subroutine diag_H_mat_elem_erf_component(key_i,hij_core,hij_hartree,hij_erf,hij_total,Nint) - implicit none - integer(bit_kind), intent(in) :: key_i(N_int,2) - integer, intent(in) :: Nint - double precision, intent(out) :: hij_core - double precision, intent(out) :: hij_hartree - double precision, intent(out) :: hij_erf - double precision, intent(out) :: hij_total - integer :: i,j - integer :: occ(Nint*bit_kind_size,2) - integer :: n_occ_ab(2) - - call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint) - hij_core = 0.d0 - hij_hartree = 0.d0 - hij_erf = 0.d0 - ! alpha - alpha - do i = 1, n_occ_ab(1) - hij_core += mo_nucl_elec_integral(occ(i,1),mo_nucl_elec_integral(i,1)) + mo_kinetic_integral(occ(i,1),mo_nucl_elec_integral(i,1)) - hij_hartree += effective_short_range_operator(occ(i,1),occ(i,1)) - do j = i+1, n_occ_ab(1) - hij_erf += mo_bielec_integral_erf_jj_anti(occ(i,1),occ(j,1)) - enddo - enddo - - ! beta - beta - do i = 1, n_occ_ab(2) - hij_core += mo_nucl_elec_integral(occ(i,2),mo_nucl_elec_integral(i,2)) + mo_kinetic_integral(occ(i,2),mo_nucl_elec_integral(i,2)) - hij_hartree += effective_short_range_operator(occ(i,2),occ(i,2)) - do j = i+1, n_occ_ab(2) - hij_erf += mo_bielec_integral_erf_jj_anti(occ(i,2),occ(j,2)) - enddo - enddo - - ! alpha - beta - do i = 1, n_occ_ab(1) - do j = 1, n_occ_ab(2) - hij_erf += mo_bielec_integral_erf_jj(occ(i,1),occ(j,2)) - enddo - enddo - hij_total = hij_erf + hij_hartree + hij_core - -end - - diff --git a/plugins/analyze_wf/NEEDED_CHILDREN_MODULES b/plugins/analyze_wf/NEEDED_CHILDREN_MODULES deleted file mode 100644 index aae89501..00000000 --- a/plugins/analyze_wf/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ -Determinants diff --git a/plugins/analyze_wf/README.rst b/plugins/analyze_wf/README.rst deleted file mode 100644 index 179e407d..00000000 --- a/plugins/analyze_wf/README.rst +++ /dev/null @@ -1,12 +0,0 @@ -========== -analyze_wf -========== - -Needed Modules -============== -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. -Documentation -============= -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. diff --git a/plugins/analyze_wf/analyze_wf.irp.f b/plugins/analyze_wf/analyze_wf.irp.f deleted file mode 100644 index 7d005a05..00000000 --- a/plugins/analyze_wf/analyze_wf.irp.f +++ /dev/null @@ -1,70 +0,0 @@ -program analyze_wf - implicit none - BEGIN_DOC -! Wave function analyzis - END_DOC - read_wf = .True. - SOFT_TOUCH read_wf - call run() -end - -subroutine run - implicit none - integer :: istate, i - integer :: class(0:mo_tot_num,5) - double precision :: occupation(mo_tot_num) - - write(*,'(A)') 'MO Occupation' - write(*,'(A)') '=============' - write(*,'(A)') '' - do istate=1,N_states - call get_occupation_from_dets(occupation,istate) - write(*,'(A)') '' - write(*,'(A,I3)'), 'State ', istate - write(*,'(A)') '---------------' - write(*,'(A)') '' - write (*,'(A)') '======== ================' - class = 0 - do i=1,mo_tot_num - write (*,'(I8,X,F16.10)') i, occupation(i) - if (occupation(i) > 1.999d0) then - class(0,1) += 1 - class( class(0,1), 1) = i - else if (occupation(i) > 1.97d0) then - class(0,2) += 1 - class( class(0,2), 2) = i - else if (occupation(i) < 0.001d0) then - class(0,5) += 1 - class( class(0,5), 5) = i - else if (occupation(i) < 0.03d0) then - class(0,4) += 1 - class( class(0,4), 4) = i - else - class(0,3) += 1 - class( class(0,3), 3) = i - endif - enddo - write (*,'(A)') '======== ================' - write (*,'(A)') '' - - write (*,'(A)') 'Suggested classes' - write (*,'(A)') '-----------------' - write (*,'(A)') '' - write (*,'(A)') 'Core :' - write (*,*) (class(i,1), ',', i=1,class(0,1)) - write (*,*) '' - write (*,'(A)') 'Inactive :' - write (*,*) (class(i,2), ',', i=1,class(0,2)) - write (*,'(A)') '' - write (*,'(A)') 'Active :' - write (*,*) (class(i,3), ',', i=1,class(0,3)) - write (*,'(A)') '' - write (*,'(A)') 'Virtual :' - write (*,*) (class(i,4), ',', i=1,class(0,4)) - write (*,'(A)') '' - write (*,'(A)') 'Deleted :' - write (*,*) (class(i,5), ',', i=1,class(0,5)) - write (*,'(A)') '' - enddo - -end diff --git a/plugins/analyze_wf/occupation.irp.f b/plugins/analyze_wf/occupation.irp.f deleted file mode 100644 index d426dc14..00000000 --- a/plugins/analyze_wf/occupation.irp.f +++ /dev/null @@ -1,23 +0,0 @@ -subroutine get_occupation_from_dets(occupation, istate) - implicit none - double precision, intent(out) :: occupation(mo_tot_num) - integer, intent(in) :: istate - BEGIN_DOC - ! Returns the average occupation of the MOs - END_DOC - integer :: i,j, ispin - integer :: list(N_int*bit_kind_size,2) - integer :: n_elements(2) - double precision :: c - - occupation = 0.d0 - do i=1,N_det - c = psi_coef(i,istate)*psi_coef(i,istate) - call bitstring_to_list_ab(psi_det(1,1,i), list, n_elements, N_int) - do ispin=1,2 - do j=1,n_elements(ispin) - occupation( list(j,ispin) ) += c - enddo - enddo - enddo -end diff --git a/plugins/core_integrals/.gitignore b/plugins/core_integrals/.gitignore deleted file mode 100644 index 7ac9fbf6..00000000 --- a/plugins/core_integrals/.gitignore +++ /dev/null @@ -1,5 +0,0 @@ -IRPF90_temp/ -IRPF90_man/ -irpf90.make -irpf90_entities -tags \ No newline at end of file diff --git a/plugins/core_integrals/NEEDED_CHILDREN_MODULES b/plugins/core_integrals/NEEDED_CHILDREN_MODULES deleted file mode 100644 index 6a4d0040..00000000 --- a/plugins/core_integrals/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ -Integrals_Monoelec Integrals_Bielec Bitmask diff --git a/plugins/core_integrals/README.rst b/plugins/core_integrals/README.rst deleted file mode 100644 index 589e0a00..00000000 --- a/plugins/core_integrals/README.rst +++ /dev/null @@ -1,12 +0,0 @@ -============== -core_integrals -============== - -Needed Modules -============== -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. -Documentation -============= -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. diff --git a/plugins/core_integrals/core_integrals.main.irp.f b/plugins/core_integrals/core_integrals.main.irp.f deleted file mode 100644 index f5e9fd1b..00000000 --- a/plugins/core_integrals/core_integrals.main.irp.f +++ /dev/null @@ -1,7 +0,0 @@ -program core_integrals - implicit none - BEGIN_DOC -! TODO - END_DOC - print*,'core energy = ',core_energy -end diff --git a/plugins/core_integrals/core_quantities.irp.f b/plugins/core_integrals/core_quantities.irp.f deleted file mode 100644 index ac547d2f..00000000 --- a/plugins/core_integrals/core_quantities.irp.f +++ /dev/null @@ -1,32 +0,0 @@ -BEGIN_PROVIDER [double precision, core_energy] - implicit none - integer :: i,j,k,l - core_energy = 0.d0 - do i = 1, n_core_orb - j = list_core(i) - core_energy += 2.d0 * mo_mono_elec_integral(j,j) + mo_bielec_integral_jj(j,j) - do k = i+1, n_core_orb - l = list_core(k) - core_energy += 2.d0 * (2.d0 * mo_bielec_integral_jj(j,l) - mo_bielec_integral_jj_exchange(j,l)) - enddo - enddo - core_energy += nuclear_repulsion - -END_PROVIDER - -BEGIN_PROVIDER [double precision, core_fock_operator, (mo_tot_num,mo_tot_num)] - implicit none - integer :: i,j,k,l,m,n - double precision :: get_mo_bielec_integral - core_fock_operator = 0.d0 - do i = 1, n_act_orb - j = list_act(i) - do k = 1, n_act_orb - l = list_act(k) - do m = 1, n_core_orb - n = list_core(m) - core_fock_operator(j,l) += 2.d0 * get_mo_bielec_integral(j,n,l,n,mo_integrals_map) - get_mo_bielec_integral(j,n,n,l,mo_integrals_map) - enddo - enddo - enddo -END_PROVIDER diff --git a/plugins/loc_cele/loc.f b/plugins/loc_cele/loc.f index ed8b9a76..edc3aa7a 100644 --- a/plugins/loc_cele/loc.f +++ b/plugins/loc_cele/loc.f @@ -18,7 +18,7 @@ C zprt=.true. niter=1000000 - conv=1.d-10 + conv=1.d-8 C niter=1000000 C conv=1.d-6 diff --git a/plugins/loc_cele/loc_cele.irp.f b/plugins/loc_cele/loc_cele.irp.f index 67e74f08..2d47c633 100644 --- a/plugins/loc_cele/loc_cele.irp.f +++ b/plugins/loc_cele/loc_cele.irp.f @@ -101,29 +101,10 @@ cmoref = 0.d0 irot = 0 - irot(1,1) = 14 - irot(2,1) = 15 -! cmoref(6,1,1) = 1.d0 -! cmoref(26,2,1) = 1.d0 - cmoref(36,1,1) = 1.d0 - cmoref(56,2,1) = 1.d0 - -! !!! H2O -! irot(1,1) = 4 -! irot(2,1) = 5 -! irot(3,1) = 6 -! irot(4,1) = 7 -! ! O pz -! cmoref(5,1,1) = 1.55362d0 -! cmoref(6,1,1) = 1.07578d0 - -! cmoref(5,2,1) = 1.55362d0 -! cmoref(6,2,1) = -1.07578d0 -! ! O px - pz -! ! H1 -! cmoref(16,3,1) = 1.d0 -! ! H1 -! cmoref(21,4,1) = 1.d0 + irot(1,1) = 11 + irot(2,1) = 12 + cmoref(15,1,1) = 1.d0 ! + cmoref(14,2,1) = 1.d0 ! ! ESATRIENE with 3 bonding and anti bonding orbitals ! First bonding orbital for esa @@ -169,19 +150,19 @@ ! ESATRIENE with 1 central bonding and anti bonding orbitals ! AND 4 radical orbitals ! First radical orbital -! cmoref(7,1,1) = 1.d0 ! + cmoref(7,1,1) = 1.d0 ! ! Second radical orbital -! cmoref(26,2,1) = 1.d0 ! + cmoref(26,2,1) = 1.d0 ! ! First bonding orbital -! cmoref(45,3,1) = 1.d0 ! -! cmoref(64,3,1) = 1.d0 ! + cmoref(45,3,1) = 1.d0 ! + cmoref(64,3,1) = 1.d0 ! ! Third radical orbital for esa -! cmoref(83,4,1) = 1.d0 ! + cmoref(83,4,1) = 1.d0 ! ! Fourth radical orbital for esa -! cmoref(102,5,1) = 1.d0 ! + cmoref(102,5,1) = 1.d0 ! ! First anti bonding orbital -! cmoref(45,6,1) = 1.d0 ! -! cmoref(64,6,1) =-1.d0 ! + cmoref(45,6,1) = 1.d0 ! + cmoref(64,6,1) =-1.d0 ! do i = 1, nrot(1) diff --git a/plugins/loc_cele/loc_exchange_int.irp.f b/plugins/loc_cele/loc_exchange_int.irp.f index eabdf35c..8bb47d89 100644 --- a/plugins/loc_cele/loc_exchange_int.irp.f +++ b/plugins/loc_cele/loc_exchange_int.irp.f @@ -18,17 +18,16 @@ program loc_int do j = i+1, n_core_inact_orb jorb = list_core_inact(j) iorder(jorb) = jorb - if(list_core_inact_check(jorb) == .False.)then - exchange_int(jorb) = 0.d0 - else - exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb) - endif + exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb) enddo n_rot += 1 call dsort(exchange_int,iorder,mo_tot_num) indices(n_rot,1) = iorb indices(n_rot,2) = iorder(1) list_core_inact_check(iorder(1)) = .False. + print*,indices(n_rot,1),indices(n_rot,2) + print*,'' + print*,'' enddo print*,'****************************' print*,'-+++++++++++++++++++++++++' @@ -51,17 +50,16 @@ program loc_int do j = i+1, n_act_orb jorb = list_act(j) iorder(jorb) = jorb - if(list_core_inact_check(jorb) == .False.)then - exchange_int(jorb) = 0.d0 - else - exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb) - endif + exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb) enddo n_rot += 1 call dsort(exchange_int,iorder,mo_tot_num) indices(n_rot,1) = iorb indices(n_rot,2) = iorder(1) list_core_inact_check(iorder(1)) = .False. + print*,indices(n_rot,1),indices(n_rot,2) + print*,'' + print*,'' enddo print*,'****************************' print*,'-+++++++++++++++++++++++++' @@ -84,17 +82,16 @@ program loc_int do j = i+1, n_virt_orb jorb = list_virt(j) iorder(jorb) = jorb - if(list_core_inact_check(jorb) == .False.)then - exchange_int(jorb) = 0.d0 - else - exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb) - endif + exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb) enddo n_rot += 1 call dsort(exchange_int,iorder,mo_tot_num) indices(n_rot,1) = iorb indices(n_rot,2) = iorder(1) list_core_inact_check(iorder(1)) = .False. + print*,indices(n_rot,1),indices(n_rot,2) + print*,'' + print*,'' enddo print*,'****************************' print*,'-+++++++++++++++++++++++++' diff --git a/plugins/loc_cele/loc_exchange_int_act.irp.f b/plugins/loc_cele/loc_exchange_int_act.irp.f index c4dcf75c..f332dd5d 100644 --- a/plugins/loc_cele/loc_exchange_int_act.irp.f +++ b/plugins/loc_cele/loc_exchange_int_act.irp.f @@ -19,17 +19,16 @@ program loc_int do j = i+1, n_act_orb jorb = list_act(j) iorder(jorb) = jorb - if(list_core_inact_check(jorb) == .False.)then - exchange_int(jorb) = 0.d0 - else - exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb) - endif + exchange_int(jorb) = -mo_bielec_integral_jj_exchange(iorb,jorb) enddo n_rot += 1 call dsort(exchange_int,iorder,mo_tot_num) indices(n_rot,1) = iorb indices(n_rot,2) = iorder(1) list_core_inact_check(iorder(1)) = .False. + print*,indices(n_rot,1),indices(n_rot,2) + print*,'' + print*,'' enddo print*,'****************************' print*,'-+++++++++++++++++++++++++' diff --git a/plugins/mrcc_selected/EZFIO.cfg b/plugins/mrcc_selected/EZFIO.cfg deleted file mode 100644 index b64637e6..00000000 --- a/plugins/mrcc_selected/EZFIO.cfg +++ /dev/null @@ -1,33 +0,0 @@ -[lambda_type] -type: Positive_int -doc: lambda type -interface: ezfio,provider,ocaml -default: 0 - -[energy] -type: double precision -doc: Calculated energy -interface: ezfio - -[energy_pt2] -type: double precision -doc: Calculated energy with PT2 contribution -interface: ezfio - -[energy] -type: double precision -doc: Calculated energy -interface: ezfio - -[thresh_dressed_ci] -type: Threshold -doc: Threshold on the convergence of the dressed CI energy -interface: ezfio,provider,ocaml -default: 1.e-5 - -[n_it_max_dressed_ci] -type: Strictly_positive_int -doc: Maximum number of dressed CI iterations -interface: ezfio,provider,ocaml -default: 10 - diff --git a/plugins/mrcc_selected/NEEDED_CHILDREN_MODULES b/plugins/mrcc_selected/NEEDED_CHILDREN_MODULES deleted file mode 100644 index ea28c761..00000000 --- a/plugins/mrcc_selected/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ -Perturbation Selectors_full Generators_full Psiref_threshold MRCC_Utils ZMQ diff --git a/plugins/mrcc_selected/README.rst b/plugins/mrcc_selected/README.rst deleted file mode 100644 index 997d005e..00000000 --- a/plugins/mrcc_selected/README.rst +++ /dev/null @@ -1,12 +0,0 @@ -======= -mrcepa0 -======= - -Needed Modules -============== -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. -Documentation -============= -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. diff --git a/plugins/mrcc_selected/dressing.irp.f b/plugins/mrcc_selected/dressing.irp.f index 23fedcee..c772e2aa 100644 --- a/plugins/mrcc_selected/dressing.irp.f +++ b/plugins/mrcc_selected/dressing.irp.f @@ -534,9 +534,63 @@ END_PROVIDER END_PROVIDER +! BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ] +! use bitmasks +! implicit none +! integer :: i,j,k +! double precision :: Hjk, Hki, Hij, pre(N_det_ref), wall +! integer :: i_state, degree, npre, ipre(N_det_ref), npres(N_det_ref) +! +! ! provide lambda_mrcc +! npres = 0 +! delta_cas = 0d0 +! call wall_time(wall) +! print *, "dcas ", wall +! do i_state = 1, N_states +! !!$OMP PARALLEL DO default(none) schedule(dynamic) private(pre,npre,ipre,j,k,Hjk,Hki,degree) shared(npres,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref) +! do k=1,N_det_non_ref +! if(lambda_mrcc(i_state, k) == 0d0) cycle +! npre = 0 +! do i=1,N_det_ref +! call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki) +! if(Hki /= 0d0) then +! !!$OMP ATOMIC +! npres(i) += 1 +! npre += 1 +! ipre(npre) = i +! pre(npre) = Hki +! end if +! end do +! +! +! do i=1,npre +! do j=1,i +! !!$OMP ATOMIC +! delta_cas(ipre(i),ipre(j),i_state) += pre(i) * pre(j) * lambda_mrcc(i_state, k) +! end do +! end do +! end do +! !!$OMP END PARALLEL DO +! npre=0 +! do i=1,N_det_ref +! npre += npres(i) +! end do +! !stop +! do i=1,N_det_ref +! do j=1,i +! delta_cas(j,i,i_state) = delta_cas(i,j,i_state) +! end do +! end do +! end do +! +! call wall_time(wall) +! print *, "dcas", wall +! ! stop +! END_PROVIDER - BEGIN_PROVIDER [ double precision, delta_ref, (N_det_ref, N_det_ref, N_states) ] -&BEGIN_PROVIDER [ double precision, delta_ref_s2, (N_det_ref, N_det_ref, N_states) ] + + BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ] +&BEGIN_PROVIDER [ double precision, delta_cas_s2, (N_det_ref, N_det_ref, N_states) ] use bitmasks implicit none integer :: i,j,k @@ -546,22 +600,22 @@ END_PROVIDER provide lambda_mrcc dIj do i_state = 1, N_states - !$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Sjk,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_ref,delta_ref_s2,N_det_ref,dij) + !$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Sjk,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,delta_cas_s2,N_det_ref,dij) do i=1,N_det_ref do j=1,i call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int) - delta_ref(i,j,i_state) = 0d0 - delta_ref_s2(i,j,i_state) = 0d0 + delta_cas(i,j,i_state) = 0d0 + delta_cas_s2(i,j,i_state) = 0d0 do k=1,N_det_non_ref call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk) call get_s2(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Sjk) - delta_ref(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k) - delta_ref_s2(i,j,i_state) += Sjk * dij(i, k, i_state) ! * Ski * lambda_mrcc(i_state, k) + delta_cas(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k) + delta_cas_s2(i,j,i_state) += Sjk * dij(i, k, i_state) ! * Ski * lambda_mrcc(i_state, k) end do - delta_ref(j,i,i_state) = delta_ref(i,j,i_state) - delta_ref_s2(j,i,i_state) = delta_ref_s2(i,j,i_state) + delta_cas(j,i,i_state) = delta_cas(i,j,i_state) + delta_cas_s2(j,i,i_state) = delta_cas_s2(i,j,i_state) end do end do !$OMP END PARALLEL DO @@ -685,7 +739,7 @@ end function !$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii, delta_mrcepa0_ij_s2, delta_mrcepa0_ii_s2) & !$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib2,contrib_s2,contrib2_s2) & !$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) & - !$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_ref, delta_ref_s2) & + !$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas, delta_cas_s2) & !$OMP shared(notf,i_state, sortRef, sortRefIdx, dij) do blok=1,cepa0_shortcut(0) do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1 @@ -727,8 +781,8 @@ end function notf = notf+1 ! call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk) - contrib = delta_ref(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state) - contrib_s2 = delta_ref_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state) + contrib = delta_cas(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state) + contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state) if(dabs(psi_ref_coef(J,i_state)).ge.1.d-3) then contrib2 = contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state) @@ -774,7 +828,7 @@ END_PROVIDER integer :: II, blok - provide delta_ref lambda_mrcc + provide delta_cas lambda_mrcc allocate(idx_sorted_bit(N_det)) idx_sorted_bit(:) = -1 do i=1,N_det_non_ref diff --git a/plugins/mrcc_selected/dressing_slave.irp.f b/plugins/mrcc_selected/dressing_slave.irp.f index 8d488f36..c2e5dd55 100644 --- a/plugins/mrcc_selected/dressing_slave.irp.f +++ b/plugins/mrcc_selected/dressing_slave.irp.f @@ -294,12 +294,12 @@ subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id) endif ! ! Activate is zmq_socket_push is a REQ - integer :: idummy - rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' - stop 'error' - endif +! integer :: idummy +! rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) +! if (rc /= 4) then +! print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' +! stop 'error' +! endif end @@ -368,12 +368,12 @@ subroutine pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, delta_s2, ! ! Activate is zmq_socket_pull is a REP - integer :: idummy - rc = f77_zmq_send( zmq_socket_pull, idummy, 4, 0) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_pull, idummy, 4, 0)' - stop 'error' - endif +! integer :: idummy +! rc = f77_zmq_send( zmq_socket_pull, idummy, 4, 0) +! if (rc /= 4) then +! print *, irp_here, 'f77_zmq_send( zmq_socket_pull, idummy, 4, 0)' +! stop 'error' +! endif end diff --git a/plugins/mrcc_selected/ezfio_interface.irp.f b/plugins/mrcc_selected/ezfio_interface.irp.f index 54d993fe..062af449 100644 --- a/plugins/mrcc_selected/ezfio_interface.irp.f +++ b/plugins/mrcc_selected/ezfio_interface.irp.f @@ -1,6 +1,6 @@ ! DO NOT MODIFY BY HAND ! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py -! from file /panfs/panasas/cnt0024/cpq1738/scemama/workdir/quantum_package/src/mrcc_selected/EZFIO.cfg +! from file /home/scemama/quantum_package/src/mrcc_selected/EZFIO.cfg BEGIN_PROVIDER [ double precision, thresh_dressed_ci ] diff --git a/plugins/mrcc_selected/mrcc_selected.irp.f b/plugins/mrcc_selected/mrcc_selected.irp.f index b64f968d..91592e62 100644 --- a/plugins/mrcc_selected/mrcc_selected.irp.f +++ b/plugins/mrcc_selected/mrcc_selected.irp.f @@ -8,6 +8,7 @@ program mrsc2sub read_wf = .True. SOFT_TOUCH read_wf + call print_cas_coefs call set_generators_bitmasks_as_holes_and_particles call run(N_states,energy) if(do_pt2_end)then diff --git a/plugins/mrcc_selected/mrcepa0_general.irp.f b/plugins/mrcc_selected/mrcepa0_general.irp.f index 812aeef0..e3a2d1f5 100644 --- a/plugins/mrcc_selected/mrcepa0_general.irp.f +++ b/plugins/mrcc_selected/mrcepa0_general.irp.f @@ -60,17 +60,16 @@ subroutine run(N_st,energy) end -subroutine print_ref_coefs +subroutine print_cas_coefs implicit none integer :: i,j - print *, 'Reference' - print *, '=========' - do i=1,N_det_ref - print *, (psi_ref_coef(i,j), j=1,N_states) - call debug_det(psi_ref(1,1,i),N_int) + print *, 'CAS' + print *, '===' + do i=1,N_det_cas + print *, (psi_cas_coef(i,j), j=1,N_states) + call debug_det(psi_cas(1,1,i),N_int) enddo - print *, '' call write_double(6,ci_energy(1),"Initial CI energy") end @@ -203,7 +202,7 @@ subroutine run_pt2(N_st,energy) print*,'Last iteration only to compute the PT2' - N_det_generators = N_det_ref + N_det_generators = N_det_cas N_det_selectors = N_det_non_ref do i=1,N_det_generators diff --git a/plugins/mrcepa0/EZFIO.cfg b/plugins/mrcepa0/EZFIO.cfg index 53519ec7..b64637e6 100644 --- a/plugins/mrcepa0/EZFIO.cfg +++ b/plugins/mrcepa0/EZFIO.cfg @@ -14,12 +14,6 @@ type: double precision doc: Calculated energy with PT2 contribution interface: ezfio -[perturbative_triples] -type: logical -doc: Compute perturbative contribution of the Triples -interface: ezfio,provider,ocaml -default: false - [energy] type: double precision doc: Calculated energy diff --git a/plugins/mrcepa0/NEEDED_CHILDREN_MODULES b/plugins/mrcepa0/NEEDED_CHILDREN_MODULES index fe8255d1..8b6c5a18 100644 --- a/plugins/mrcepa0/NEEDED_CHILDREN_MODULES +++ b/plugins/mrcepa0/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ +Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ diff --git a/plugins/mrcepa0/dressing.irp.f b/plugins/mrcepa0/dressing.irp.f index d2311676..3579e3c8 100644 --- a/plugins/mrcepa0/dressing.irp.f +++ b/plugins/mrcepa0/dressing.irp.f @@ -13,7 +13,6 @@ use bitmasks integer(bit_kind),allocatable :: buf(:,:,:) logical :: ok logical, external :: detEq - integer, external :: omp_get_thread_num delta_ij_mrcc = 0d0 delta_ii_mrcc = 0d0 @@ -24,7 +23,7 @@ use bitmasks !$OMP PARALLEL DO default(none) schedule(dynamic) & !$OMP shared(psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) & !$OMP shared(N_det_non_ref, N_det_ref, delta_ii_mrcc, delta_ij_mrcc, delta_ii_s2_mrcc, delta_ij_s2_mrcc) & - !$OMP private(h, n, mask, omask, buf, ok, iproc) + !$OMP private(h, n, mask, omask, buf, ok, iproc) do gen= 1, N_det_generators allocate(buf(N_int, 2, N_det_non_ref)) iproc = omp_get_thread_num() + 1 @@ -38,7 +37,7 @@ use bitmasks do p=hh_shortcut(h), hh_shortcut(h+1)-1 call apply_particle_local(mask, pp_exists(1, p), buf(1,1,n), ok, N_int) if(ok) n = n + 1 - if(n > N_det_non_ref) stop "Buffer too small in MRCC..." + if(n > N_det_non_ref) stop "MRCC..." end do n = n - 1 @@ -75,9 +74,9 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen logical :: good, fullMatch integer(bit_kind),allocatable :: tq(:,:,:) - integer :: N_tq, c_ref ,degree1, degree2, degree + integer :: N_tq, c_ref ,degree - double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states), hka + double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states) double precision, allocatable :: dIa_hla(:,:), dIa_sla(:,:) double precision :: haj, phase, phase2 double precision :: f(N_states), ci_inv(N_states) @@ -100,7 +99,6 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen !double precision, external :: get_dij, get_dij_index - leng = max(N_det_generators, N_det_non_ref) allocate(miniList(Nint, 2, leng), tq(Nint,2,n_selected), idx_minilist(leng), hij_cache(N_det_non_ref), sij_cache(N_det_non_ref)) allocate(idx_alpha(0:psi_det_size), degree_alpha(psi_det_size)) @@ -191,25 +189,17 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen end do end if - if (perturbative_triples) then - double precision :: Delta_E_inv(N_states) - double precision, external :: diag_H_mat_elem - do i_state=1,N_states - Delta_E_inv(i_state) = 1.d0 / (psi_ref_energy_diagonalized(i_state) - diag_H_mat_elem(tq(1,1,i_alpha),N_int) ) - enddo - endif do l_sd=1,idx_alpha(0) k_sd = idx_alpha(l_sd) call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hij_cache(k_sd)) call get_s2(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,sij_cache(k_sd)) enddo - ! |I> do i_I=1,N_det_ref ! Find triples and quadruple grand parents - call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree1,Nint) - if (degree1 > 4) then + call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree,Nint) + if (degree > 4) then cycle endif @@ -219,57 +209,77 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen ! |alpha> do k_sd=1,idx_alpha(0) - + ! Loop if lambda == 0 + logical :: loop +! loop = .True. +! do i_state=1,N_states +! if (lambda_mrcc(i_state,idx_alpha(k_sd)) /= 0.d0) then +! loop = .False. +! exit +! endif +! enddo +! if (loop) then +! cycle +! endif + call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint) if (degree > 2) then cycle endif - + ! + ! + !hIk = hij_mrcc(idx_alpha(k_sd),i_I) + ! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),Nint,hIk) + + do i_state=1,N_states + dIK(i_state) = dij(i_I, idx_alpha(k_sd), i_state) + !dIk(i_state) = get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,idx_alpha(k_sd)), N_int) !!hIk * lambda_mrcc(i_state,idx_alpha(k_sd)) + !dIk(i_state) = psi_non_ref_coef(idx_alpha(k_sd), i_state) / psi_ref_coef(i_I, i_state) + enddo + ! |l> = Exc(k -> alpha) |I> - call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree2,phase,Nint) - call decode_exc(exc,degree2,h1,p1,h2,p2,s1,s2) + call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint) + call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) do k=1,N_int tmp_det(k,1) = psi_ref(k,1,i_I) tmp_det(k,2) = psi_ref(k,2,i_I) enddo logical :: ok call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, Nint) - if (perturbative_triples) then - ok = ok .and. ( (degree2 /= 1).and.(degree /=1) ) - endif - - do i_state=1,N_states - dIK(i_state) = dij(i_I, idx_alpha(k_sd), i_state) - enddo + if(.not. ok) cycle ! do i_state=1,N_states dka(i_state) = 0.d0 enddo - - if (ok) then - do l_sd=k_sd+1,idx_alpha(0) - call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint) - if (degree == 0) then + do l_sd=k_sd+1,idx_alpha(0) + call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint) + if (degree == 0) then + +! loop = .True. +! do i_state=1,N_states +! if (lambda_mrcc(i_state,idx_alpha(l_sd)) /= 0.d0) then +! loop = .False. +! exit +! endif +! enddo + loop = .false. + if (.not.loop) then call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint) + hIl = hij_mrcc(idx_alpha(l_sd),i_I) +! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl) do i_state=1,N_states dka(i_state) = dij(i_I, idx_alpha(l_sd), i_state) * phase * phase2 + !dka(i_state) = get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,idx_alpha(l_sd)), N_int) * phase * phase2 !hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2 + !dka(i_state) = psi_non_ref_coef(idx_alpha(l_sd), i_state) / psi_ref_coef(i_I, i_state) * phase * phase2 enddo - exit endif - enddo - - else if (perturbative_triples) then - - hka = hij_cache(idx_alpha(k_sd)) - do i_state=1,N_states - dka(i_state) = hka * Delta_E_inv(i_state) - enddo - - endif + exit + endif + enddo do i_state=1,N_states dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state) enddo @@ -282,35 +292,32 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen k_sd = idx_alpha(l_sd) hla = hij_cache(k_sd) sla = sij_cache(k_sd) +! call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hla) do i_state=1,N_states dIa_hla(i_state,k_sd) = dIa(i_state) * hla dIa_sla(i_state,k_sd) = dIa(i_state) * sla enddo enddo + call omp_set_lock( psi_ref_lock(i_I) ) do i_state=1,N_states if(dabs(psi_ref_coef(i_I,i_state)).ge.1.d-3)then do l_sd=1,idx_alpha(0) k_sd = idx_alpha(l_sd) - !$OMP ATOMIC delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd) - !$OMP ATOMIC delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd) - !$OMP ATOMIC delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + dIa_sla(i_state,k_sd) - !$OMP ATOMIC delta_ii_s2_(i_state,i_I) = delta_ii_s2_(i_state,i_I) - dIa_sla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd) enddo else delta_ii_(i_state,i_I) = 0.d0 do l_sd=1,idx_alpha(0) k_sd = idx_alpha(l_sd) - !$OMP ATOMIC delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0*dIa_hla(i_state,k_sd) - !$OMP ATOMIC delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + 0.5d0*dIa_sla(i_state,k_sd) enddo endif enddo + call omp_unset_lock( psi_ref_lock(i_I) ) enddo enddo deallocate (dIa_hla,dIa_sla,hij_cache,sij_cache) diff --git a/plugins/mrcepa0/dressing_slave.irp.f b/plugins/mrcepa0/dressing_slave.irp.f index 487e6ed3..9e9fa65a 100644 --- a/plugins/mrcepa0/dressing_slave.irp.f +++ b/plugins/mrcepa0/dressing_slave.irp.f @@ -315,13 +315,13 @@ subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id) stop 'error' endif - ! Activate is zmq_socket_push is a REQ - integer :: idummy - rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' - stop 'error' - endif +! ! Activate is zmq_socket_push is a REQ +! integer :: idummy +! rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) +! if (rc /= 4) then +! print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' +! stop 'error' +! endif end @@ -389,13 +389,13 @@ subroutine pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, delta_s2, endif - ! Activate is zmq_socket_pull is a REP - integer :: idummy - rc = f77_zmq_send( zmq_socket_pull, idummy, 4, 0) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_pull, idummy, 4, 0)' - stop 'error' - endif +! ! Activate is zmq_socket_pull is a REP +! integer :: idummy +! rc = f77_zmq_send( zmq_socket_pull, idummy, 4, 0) +! if (rc /= 4) then +! print *, irp_here, 'f77_zmq_send( zmq_socket_pull, idummy, 4, 0)' +! stop 'error' +! endif end diff --git a/plugins/mrcepa0/mrcc.irp.f b/plugins/mrcepa0/mrcc.irp.f index bb184761..a5614942 100644 --- a/plugins/mrcepa0/mrcc.irp.f +++ b/plugins/mrcepa0/mrcc.irp.f @@ -5,7 +5,7 @@ program mrsc2sub !mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc mrmode = 3 - + read_wf = .True. SOFT_TOUCH read_wf call set_generators_bitmasks_as_holes_and_particles diff --git a/plugins/mrsc2_no_amp/NEEDED_CHILDREN_MODULES b/plugins/mrsc2_no_amp/NEEDED_CHILDREN_MODULES deleted file mode 100644 index f04fe3b0..00000000 --- a/plugins/mrsc2_no_amp/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ -Psiref_CAS Determinants Davidson diff --git a/plugins/mrsc2_no_amp/README.rst b/plugins/mrsc2_no_amp/README.rst deleted file mode 100644 index b24848f7..00000000 --- a/plugins/mrsc2_no_amp/README.rst +++ /dev/null @@ -1,12 +0,0 @@ -============ -mrsc2_no_amp -============ - -Needed Modules -============== -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. -Documentation -============= -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. diff --git a/plugins/mrsc2_no_amp/mrsc2_no_amp.irp.f b/plugins/mrsc2_no_amp/mrsc2_no_amp.irp.f deleted file mode 100644 index e4555d8c..00000000 --- a/plugins/mrsc2_no_amp/mrsc2_no_amp.irp.f +++ /dev/null @@ -1,129 +0,0 @@ - BEGIN_PROVIDER [double precision, CI_eigenvectors_sc2_no_amp, (N_det,N_states_diag)] -&BEGIN_PROVIDER [double precision, CI_eigenvectors_s2_sc2_no_amp, (N_states_diag)] -&BEGIN_PROVIDER [double precision, CI_electronic_energy_sc2_no_amp, (N_states_diag)] - implicit none - integer :: i,j,k,l - integer, allocatable :: idx(:) - integer, allocatable :: holes_part(:,:) - double precision, allocatable :: e_corr(:,:) - double precision, allocatable :: accu(:) - double precision, allocatable :: ihpsi_current(:) - double precision, allocatable :: H_jj(:),H_jj_total(:),S2_jj(:) - integer :: number_of_particles, number_of_holes, n_h,n_p - allocate(e_corr(N_det_non_ref,N_states),ihpsi_current(N_states),accu(N_states),H_jj(N_det_non_ref),idx(0:N_det_non_ref)) - allocate(H_jj_total(N_det),S2_jj(N_det)) - allocate(holes_part(N_det,2)) - accu = 0.d0 - do i = 1, N_det_non_ref - holes_part(i,1) = number_of_holes(psi_non_ref(1,1,i)) - holes_part(i,2) = number_of_particles(psi_non_ref(1,1,i)) - call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,& - size(psi_ref_coef_interm_norm,1), N_states,ihpsi_current) - do j = 1, N_states - e_corr(i,j) = psi_non_ref_coef(i,j) * ihpsi_current(j) * inv_norm_psi_ref(j) - accu(j) += e_corr(i,j) - enddo - enddo - print *, 'accu = ',accu - double precision :: hjj,diag_h_mat_elem - do i = 1, N_det_non_ref - H_jj(i) = 0.d0 - n_h = holes_part(i,1) - n_p = holes_part(i,2) - integer :: degree -! do j = 1, N_det_non_ref -! call get_excitation_degree(psi_non_ref(1,1,i),psi_non_ref(1,1,j),degree,N_int) -! if(degree .gt. 2)then -! if(n_h + holes_part(j,1) .gt. 2 .or. n_p + holes_part(j,2) .gt. 2 ) then -! H_jj(i) += e_corr(j,1) -! endif -! endif -! enddo - call filter_not_connected(psi_non_ref,psi_non_ref(1,1,i),N_int,N_det_non_ref,idx) - do j = 1, idx(0) - if(n_h + holes_part(idx(j),1) .gt. 2 .or. n_p + holes_part(idx(j),2) .gt. 2 ) then - H_jj(i) += e_corr(idx(j),1) - endif - enddo - enddo - - do i=1,N_Det - H_jj_total(i) = diag_h_mat_elem(psi_det(1,1,i),N_int) - call get_s2(psi_det(1,1,i),psi_det(1,1,i),N_int,S2_jj(i)) - enddo - do i = 1, N_det_non_ref - H_jj_total(idx_non_ref(i)) += H_jj(i) - enddo - - - print *, 'coef' - call davidson_diag_hjj_sjj(psi_det,CI_eigenvectors_sc2_no_amp,H_jj_total,S2_jj,CI_electronic_energy_sc2_no_amp,size(CI_eigenvectors_sc2_no_amp,1),N_Det,N_states,N_states_diag,N_int,6) - do i = 1, N_det - hjj = diag_h_mat_elem(psi_det(1,1,i),N_int) - ! if(hjj<-210.d0)then - ! call debug_det(psi_det(1,1,i),N_int) - ! print *, CI_eigenvectors_sc2_no_amp((i),1),hjj, H_jj_total(i) - ! endif - enddo - - - - - - print *, 'ref',N_det_ref - do i =1, N_det_ref - call debug_det(psi_det(1,1,idx_ref(i)),N_int) - print *, CI_eigenvectors_sc2_no_amp(idx_ref(i),1), H_jj_total(idx_ref(i)) - enddo - print *, 'non ref',N_det_non_ref - do i=1, N_det_non_ref - hjj = diag_h_mat_elem(psi_non_ref(1,1,i),N_int) -! print *, CI_eigenvectors_sc2_no_amp(idx_non_ref(i),1),H_jj_total(idx_non_ref(i)), H_jj(i) -! if(dabs(CI_eigenvectors_sc2_no_amp(idx_non_ref(i),1)).gt.1.d-1)then -! if(hjj<-210.d0)then -! call debug_det(psi_det(1,1,idx_non_ref(i)),N_int) -! write(*,'(10(F16.10,X))') CI_eigenvectors_sc2_no_amp(idx_non_ref(i),1),hjj, H_jj(i),H_jj_total(idx_non_ref(i)) -! endif - enddo -! do i = 1, N_det -! print *, CI_eigenvectors_sc2_no_amp(i,1) -! enddo - do i=1,N_states_diag - CI_eigenvectors_s2_sc2_no_amp(i) = S2_jj(i) - enddo - - deallocate(e_corr,ihpsi_current,accu,H_jj,idx,H_jj_total,s2_jj,holes_part) -END_PROVIDER - -BEGIN_PROVIDER [ double precision, CI_energy_sc2_no_amp, (N_states_diag) ] - implicit none - BEGIN_DOC - ! N_states lowest eigenvalues of the CI matrix - END_DOC - - integer :: j - character*(8) :: st - call write_time(output_determinants) - do j=1,min(N_det,N_states_diag) - CI_energy_sc2_no_amp(j) = CI_electronic_energy_sc2_no_amp(j) + nuclear_repulsion - enddo - do j=1,min(N_det,N_states) - write(st,'(I4)') j - call write_double(output_determinants,CI_energy_sc2_no_amp(j),'Energy of state '//trim(st)) - call write_double(output_determinants,CI_eigenvectors_s2_sc2_no_amp(j),'S^2 of state '//trim(st)) - enddo - -END_PROVIDER - -subroutine diagonalize_CI_sc2_no_amp - implicit none - integer :: i,j - do j=1,N_states - do i=1,N_det - psi_coef(i,j) = CI_eigenvectors_sc2_no_amp(i,j) - enddo - enddo - SOFT_TOUCH ci_eigenvectors_s2_sc2_no_amp ci_eigenvectors_sc2_no_amp ci_electronic_energy_sc2_no_amp ci_energy_sc2_no_amp psi_coef - -end - diff --git a/plugins/mrsc2_no_amp/sc2_no_amp.irp.f b/plugins/mrsc2_no_amp/sc2_no_amp.irp.f deleted file mode 100644 index f557783b..00000000 --- a/plugins/mrsc2_no_amp/sc2_no_amp.irp.f +++ /dev/null @@ -1,14 +0,0 @@ -program pouet - provide ao_bielec_integrals_in_map - call bla -end -subroutine bla - implicit none - integer :: i - do i = 1, 10 - call diagonalize_CI_sc2_no_amp - TOUCH psi_coef - enddo - print *, "E+PT2 = ", ci_energy_sc2_no_amp(:) - -end diff --git a/promela/integrals.pml b/promela/integrals.pml deleted file mode 100644 index 7b05156f..00000000 --- a/promela/integrals.pml +++ /dev/null @@ -1,272 +0,0 @@ -#define NPROC 1 -#define BUFSIZE 2 -#define NTASKS 3 - -mtype = { NONE, OK, WRONG_STATE, TERMINATE, GETPSI, PUTPSI, NEWJOB, ENDJOB, SETRUNNING, - SETWAITING, SETSTOPPED, CONNECT, DISCONNECT, ADDTASK, DELTASK, TASKDONE, GETTASK, - PSI, TASK, PUTPSI_REPLY, WAITING, RUNNING, STOPPED - } - -typedef rep_message { - mtype m = NONE; - byte value = 0; -} - -typedef req_message { - mtype m = NONE; - byte state = 0; - byte value = 0; - chan reply = [BUFSIZE] of { rep_message }; -} - -#define send_req( MESSAGE, VALUE ) msg.m=MESSAGE ; msg.value=VALUE ; msg.state=state; rep_socket ! msg; msg.reply ? reply - -chan rep_socket = [NPROC] of { req_message }; -chan pull_socket = [NPROC] of { byte }; -chan pair_socket = [NPROC] of { req_message }; -chan task_queue = [NTASKS+2] of { byte }; -chan pub_socket = [NTASKS+2] of { mtype }; - -bit socket_up = 0; -mtype global_state; /* Sent by pub */ - -active proctype qp_run() { - - bit psi = 0; - bit address_tcp = 0; - bit address_inproc = 0; - bit running = 0; - byte status = 0; - byte state = 0; - byte ntasks = 0; - req_message msg; - rep_message reply; - byte nclients = 0; - byte task; - - socket_up = 1; - running = 1; - do -// :: ( (running == 0) && (nclients == 0) && (ntasks == 0) ) -> break - :: ( running == 0 ) -> break - :: else -> - - rep_socket ? msg; - printf("req: "); printm(msg.m); printf("\t%d\n",msg.value); - - if - :: ( msg.m == TERMINATE ) -> - assert (state != 0); - assert (msg.state == state); - running = 0; - reply.m = OK; - - :: ( msg.m == PUTPSI ) -> - assert (state != 0); - assert (msg.state == state); - assert (psi == 0); - psi = 1; - reply.m = PUTPSI_REPLY; - - :: ( msg.m == GETPSI ) -> - assert (state != 0); - assert (msg.state == state); - assert (psi == 1); - reply.m = PSI; - - :: ( msg.m == NEWJOB ) -> - assert (state == 0); - state = msg.value; - pair_socket ! WAITING; - reply.m = OK; - reply.value = state; - - :: ( msg.m == ENDJOB ) -> - assert (state != 0); - assert (msg.state == state); - state = 0; - pair_socket ! WAITING; - reply.m = OK; - - :: ( msg.m == ADDTASK ) -> - assert (state != 0); - assert (msg.state == state); - task_queue ! msg.value; - ntasks++; - reply.m = OK; - - :: ( msg.m == GETTASK ) -> - assert (nclients > 0); - assert (state != 0); - assert (msg.state == state); - if - :: ( task_queue ?[task] ) -> - pair_socket ! WAITING; - reply.m = TASK; - task_queue ? reply.value - :: else -> - pair_socket ! RUNNING; - reply.m = NONE; - reply.value = 255; - fi; - - :: ( msg.m == TASKDONE) -> - assert (state != 0); - assert (msg.state == state); - assert (nclients > 0); - assert (ntasks > 0); - reply.m = OK; - - :: ( msg.m == DELTASK ) -> - assert (state != 0); - assert (msg.state == state); - ntasks--; - if - :: (ntasks > 0) -> reply.value = 1; - :: else -> reply.value = 0; - fi; - reply.m = OK; - - :: ( msg.m == CONNECT ) -> - assert ( state != 0 ) - nclients++; - reply.m = OK; - reply.value = state; - - :: ( msg.m == DISCONNECT ) -> - assert ( msg.state == state ) - nclients--; - reply.m = OK; - - :: ( msg.m == STOPPED ) -> - pair_socket ! STOPPED; - reply.m = OK; - - :: ( msg.m == WAITING ) -> - pair_socket ! WAITING; - reply.m = OK; - - :: ( msg.m == RUNNING ) -> - assert ( state != 0 ); - pair_socket ! RUNNING; - reply.m = OK; - - fi - msg.reply ! reply - od - pair_socket ! STOPPED; - socket_up = 0; - -} - - -active proctype master() { - - req_message msg; - rep_message reply; - byte state = 0; - byte count; - - run pub_thread(); - - /* New parallel job */ - state=1; - send_req( NEWJOB, state ); - assert (reply.m == OK); - - /* Add tasks */ - count = 0; - do - :: (count == NTASKS) -> break; - :: else -> - count++; - send_req( ADDTASK, count ); - assert (reply.m == OK); - od - - /* Run collector */ - run collector(state); - - /* Run slaves */ - count = 0; - do - :: (count == NPROC) -> break; - :: else -> count++; run slave(); - od - -} - -proctype slave() { - - req_message msg; - rep_message reply; - byte task; - byte state; - - msg.m=CONNECT; - msg.state = 0; - - if - :: (!socket_up) -> goto exit; - :: else -> skip; - fi - rep_socket ! msg; - - if - :: (!socket_up) -> goto exit; - :: else -> skip; - fi - msg.reply ? reply; - - state = reply.value; - - - task = 1; - do - :: (task == 255) -> break; - :: else -> - send_req( GETTASK, 0); - if - :: (reply.m == NONE) -> - task = 255; - :: (reply.m == TASK) -> - /* Compute task */ - task = reply.value; - send_req( TASKDONE, task); - assert (reply.m == OK); - pull_socket ! task; - fi - od - send_req( DISCONNECT, 0); - assert (reply.m == OK); - -exit: skip; -} - -proctype collector(byte state) { - byte task; - req_message msg; - rep_message reply; - bit loop = 1; - do - :: (loop == 0) -> break - :: else -> - pull_socket ? task; - /* Handle result */ - send_req(DELTASK, task); - assert (reply.m == OK); - loop = reply.value; - od - send_req( TERMINATE, 0); - assert (reply.m == OK); -} - -proctype pub_thread() { - mtype state = WAITING; - do - :: (state == STOPPED) -> break; - :: (pair_socket ? [state]) -> - pair_socket ? state; - global_state = state; - od -} diff --git a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py index 0c5e1b37..6823df81 100755 --- a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py +++ b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py @@ -3,7 +3,7 @@ convert output of gamess/GAU$$IAN to ezfio Usage: - qp_convert_output_to_ezfio.py [-o ] + qp_convert_output_to_ezfio.py [--ezfio=] Option: file.out is the file to check (like gamess.out) @@ -272,7 +272,7 @@ def write_ezfio(res, filename): # # INPUT - # {% for label,zcore, l_block in l_atom $} + # {% for lanel,zcore, l_block in l_atom $} # #local l_block l=0} # {label} GEN {zcore} {len(l_block)-1 #lmax_block} # {% for l_param in l_block%} @@ -280,7 +280,6 @@ def write_ezfio(res, filename): # {% for coef,n,zeta for l_param} # {coef,n, zeta} - # OUTPUT # Local are 1 array padded by max(n_max_block) when l == 0 (output:k_loc_max) @@ -310,16 +309,8 @@ def write_ezfio(res, filename): array_l_max_block.append(l_max_block) array_z_remove.append(z_remove) - x = [[coef_n_zeta.split() for coef_n_zeta in l.split('\n')] \ - for l in array_party[1:] ] - x = [] - for l in array_party[1:]: - y = [] - for coef_n_zeta in l.split('\n'): - z = coef_n_zeta.split() - if z : y.append(z) - x.append(y) - matrix.append(x) + matrix.append([[coef_n_zeta.split()[1:] for coef_n_zeta in l.split('\n')] for l in array_party[1:]]) + return (matrix, array_l_max_block, array_z_remove) def get_local_stuff(matrix): @@ -328,6 +319,7 @@ def write_ezfio(res, filename): k_loc_max = max(len(i) for i in matrix_local_unpad) matrix_local = [ pad(ll, k_loc_max, [0., 2, 0.]) for ll in matrix_local_unpad] + m_coef = [[float(i[0]) for i in atom] for atom in matrix_local] m_n = [[int(i[1]) - 2 for i in atom] for atom in matrix_local] m_zeta = [[float(i[2]) for i in atom] for atom in matrix_local] @@ -351,20 +343,9 @@ def write_ezfio(res, filename): return (l_max_block, k_max, m_coef_noloc, m_n_noloc, m_zeta_noloc) try: - pseudo_str = [] - label = ezfio.get_nuclei_nucl_label() - for ecp in res.pseudo: - pseudo_str += [ "%(label)s GEN %(zcore)d %(lmax)d" % { "label": label[ ecp["atom"]-1 ], - "zcore": ecp["zcore"], "lmax": ecp["lmax"] } ] - lmax = ecp["lmax"] - for l in [lmax] + list(range(0,lmax)): - pseudo_str += [ "%d"%len(ecp[str(l)]) ] - for t in ecp[str(l)]: - pseudo_str += [ "%f %d %f"%t ] - pseudo_str += [""] - pseudo_str = "\n".join(pseudo_str) - + pseudo_str = res_file.get_pseudo() matrix, array_l_max_block, array_z_remove = parse_str(pseudo_str) + except: ezfio.set_pseudo_do_pseudo(False) else: @@ -378,12 +359,10 @@ def write_ezfio(res, filename): ezfio.nuclei_nucl_charge = [i - j for i, j in zip(ezfio.nuclei_nucl_charge, array_z_remove)] import math - num_elec_diff = sum(array_z_remove)/2 - nalpha = ezfio.get_electrons_elec_alpha_num() - num_elec_diff - nbeta = ezfio.get_electrons_elec_beta_num() - num_elec_diff + num_elec = sum(ezfio.nuclei_nucl_charge) - ezfio.set_electrons_elec_alpha_num(nalpha) - ezfio.set_electrons_elec_beta_num( nbeta ) + ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.)) + ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.)) # Change all the array 'cause EZFIO # v_kl (v, l) => v_kl(l,v) @@ -429,8 +408,8 @@ if __name__ == '__main__': file_ = get_full_path(arguments['']) - if arguments["-o"]: - ezfio_file = get_full_path(arguments[""]) + if arguments["--ezfio"]: + ezfio_file = get_full_path(arguments["--ezfio"]) else: ezfio_file = "{0}.ezfio".format(file_) @@ -442,4 +421,3 @@ if __name__ == '__main__': print file_, 'recognized as', str(res_file).split('.')[-1].split()[0] write_ezfio(res_file, ezfio_file) - os.system("qp_run save_ortho_mos "+ezfio_file) diff --git a/scripts/ezfio_interface/qp_edit_template b/scripts/ezfio_interface/qp_edit_template index af9b295c..9c7a1386 100644 --- a/scripts/ezfio_interface/qp_edit_template +++ b/scripts/ezfio_interface/qp_edit_template @@ -1,10 +1,6 @@ -(* - vim::syntax=ocaml - *) - -open Qputils -open Qptypes -open Core.Std +open Qputils;; +open Qptypes;; +open Core.Std;; (** Interactive editing of the input. @@ -22,7 +18,7 @@ type keyword = | Mo_basis | Nuclei {keywords} - +;; let keyword_to_string = function @@ -32,7 +28,7 @@ let keyword_to_string = function | Mo_basis -> "MO basis" | Nuclei -> "Molecule" {keywords_to_string} - +;; @@ -46,7 +42,7 @@ let file_header filename = Editing file `%s` " filename - +;; (** Creates the header of a section *) @@ -54,7 +50,7 @@ let make_header kw = let s = keyword_to_string kw in let l = String.length s in "\n\n"^s^"\n"^(String.init l ~f:(fun _ -> '='))^"\n\n" - +;; (** Returns the rst string of section [s] *) @@ -86,7 +82,7 @@ let get s = | Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "") in rst - +;; (** Applies the changes from the string [str] corresponding to section [s] *) @@ -125,7 +121,7 @@ let set str s = | Ao_basis -> () (* TODO *) | Mo_basis -> () (* TODO *) end - +;; (** Creates the temporary file for interactive editing *) @@ -139,19 +135,11 @@ let create_temp_file ezfio_filename fields = ) end ; temp_filename +;; - - -let run check_only ?ndet ?state ezfio_filename = - - (* Set check_only if the arguments are not empty *) - let check_only = - match ndet, state with - | None, None -> check_only - | _ -> true - in +let run check_only ezfio_filename = (* Open EZFIO *) if (not (Sys.file_exists_exn ezfio_filename)) then @@ -159,19 +147,6 @@ let run check_only ?ndet ?state ezfio_filename = Ezfio.set_file ezfio_filename; - begin - match ndet with - | None -> () - | Some n -> Input.Determinants_by_hand.update_ndet (Det_number.of_int n) - end; - - begin - match state with - | None -> () - | Some n -> Input.Determinants_by_hand.extract_state (States_number.of_int n) - end; - - (* let output = (file_header ezfio_filename) :: ( List.map ~f:get [ @@ -221,7 +196,7 @@ let run check_only ?ndet ?state ezfio_filename = (* Remove temp_file *) Sys.remove temp_filename - +;; (** Create a backup file in case of an exception *) @@ -232,7 +207,7 @@ let create_backup ezfio_filename = " ezfio_filename ezfio_filename ezfio_filename |> Sys.command_exn - +;; (** Restore the backup file when an exception occuprs *) @@ -240,7 +215,7 @@ let restore_backup ezfio_filename = Printf.sprintf "tar -zxf %s/backup.tgz" ezfio_filename |> Sys.command_exn - +;; let spec = @@ -248,12 +223,12 @@ let spec = empty +> flag "-c" no_arg ~doc:"Checks the input data" - +> flag "ndet" (optional int) - ~doc:"int Truncate the wavefunction to the target number of determinants" - +> flag "state" (optional int) - ~doc:"int Pick the state as a new wavefunction." +(* + +> flag "o" (optional string) + ~doc:"Prints output data" +*) +> anon ("ezfio_file" %: string) - +;; let command = Command.basic @@ -270,9 +245,9 @@ Edit input data with | _ msg -> print_string ("\n\nError\n\n"^msg^"\n\n") *) - (fun c ndet state ezfio_file () -> + (fun c ezfio_file () -> try - run c ?ndet ?state ezfio_file ; + run c ezfio_file ; (* create_backup ezfio_file; *) with | Failure exc @@ -293,12 +268,12 @@ Edit input data raise e end ) - +;; let () = Command.run command; exit 0 - +;; diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py index 5dd1e4f3..c7714e8a 100755 --- a/scripts/generate_h_apply.py +++ b/scripts/generate_h_apply.py @@ -343,7 +343,7 @@ class H_apply(object): """ self.data["size_max"] = "8192" self.data["initialization"] = """ -! PROVIDE psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit + PROVIDE psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit """ if self.do_double_exc == True: self.data["keys_work"] = """ @@ -370,7 +370,7 @@ class H_apply(object): double precision, intent(inout):: norm_pert(N_st) double precision, intent(inout):: H_pert_diag(N_st) double precision :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st) -! PROVIDE N_det_generators + PROVIDE N_det_generators do k=1,N_st pt2(k) = 0.d0 norm_pert(k) = 0.d0 @@ -478,7 +478,7 @@ class H_apply_zmq(H_apply): double precision, intent(inout):: norm_pert(N_st) double precision, intent(inout):: H_pert_diag(N_st) double precision :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st) -! PROVIDE N_det_generators + PROVIDE N_det_generators do k=1,N_st pt2(k) = 0.d0 norm_pert(k) = 0.d0 diff --git a/src/AO_Basis/ao_overlap.irp.f b/src/AO_Basis/ao_overlap.irp.f index 08e57f73..edf48b25 100644 --- a/src/AO_Basis/ao_overlap.irp.f +++ b/src/AO_Basis/ao_overlap.irp.f @@ -129,48 +129,3 @@ BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num_align,ao_num) ] !$OMP END PARALLEL DO END_PROVIDER -BEGIN_PROVIDER [ double precision, ao_overlap_inv, (ao_num_align, ao_num) ] - implicit none - BEGIN_DOC - ! Inverse of the overlap matrix - END_DOC - call invert_matrix(ao_overlap, size(ao_overlap,1), ao_num, ao_overlap_inv, size(ao_overlap_inv,1)) -END_PROVIDER - -BEGIN_PROVIDER [double precision, ao_overlap_inv_1_2, (ao_num_align,ao_num)] - implicit none - integer :: i,j,k,l - double precision :: eigvalues(ao_num),eigvectors(ao_num_align, ao_num) - call lapack_diag(eigvalues,eigvectors,ao_overlap,ao_num_align,ao_num) - ao_overlap_inv_1_2 = 0.d0 - double precision :: a_n - do i = 1, ao_num - a_n = 1.d0/dsqrt(eigvalues(i)) - if(a_n.le.1.d-10)cycle - do j = 1, ao_num - do k = 1, ao_num - ao_overlap_inv_1_2(k,j) += eigvectors(k,i) * eigvectors(j,i) * a_n - enddo - enddo - enddo - -END_PROVIDER - - -BEGIN_PROVIDER [double precision, ao_overlap_1_2, (ao_num_align,ao_num)] - implicit none - integer :: i,j,k,l - double precision :: eigvalues(ao_num),eigvectors(ao_num_align, ao_num) - call lapack_diag(eigvalues,eigvectors,ao_overlap,ao_num_align,ao_num) - ao_overlap_1_2 = 0.d0 - double precision :: a_n - do i = 1, ao_num - a_n = dsqrt(eigvalues(i)) - do j = 1, ao_num - do k = 1, ao_num - ao_overlap_1_2(k,j) += eigvectors(k,i) * eigvectors(j,i) * a_n - enddo - enddo - enddo - -END_PROVIDER diff --git a/src/AO_Basis/aos.irp.f b/src/AO_Basis/aos.irp.f index f0f03fab..0938d3bd 100644 --- a/src/AO_Basis/aos.irp.f +++ b/src/AO_Basis/aos.irp.f @@ -182,7 +182,7 @@ integer function ao_power_index(nx,ny,nz) end -BEGIN_PROVIDER [ character*(128), l_to_charater, (0:7)] +BEGIN_PROVIDER [ character*(128), l_to_charater, (0:4)] BEGIN_DOC ! character corresponding to the "L" value of an AO orbital END_DOC @@ -192,9 +192,6 @@ BEGIN_PROVIDER [ character*(128), l_to_charater, (0:7)] l_to_charater(2)='D' l_to_charater(3)='F' l_to_charater(4)='G' - l_to_charater(5)='H' - l_to_charater(6)='I' - l_to_charater(7)='J' END_PROVIDER diff --git a/src/AO_Basis/aos_value.irp.f b/src/AO_Basis/aos_value.irp.f index 4876844c..a531ce50 100644 --- a/src/AO_Basis/aos_value.irp.f +++ b/src/AO_Basis/aos_value.irp.f @@ -26,7 +26,6 @@ double precision function ao_value(i,r) do m=1,ao_prim_num(i) beta = ao_expo_ordered_transp(m,i) accu += ao_coef_normalized_ordered_transp(m,i) * dexp(-beta*r2) -! accu += ao_coef_transp(m,i) * dexp(-beta*r2) enddo ao_value = accu * dx * dy * dz diff --git a/src/Bitmask/bitmask_cas_routines.irp.f b/src/Bitmask/bitmask_cas_routines.irp.f index 5c170632..87a02d10 100644 --- a/src/Bitmask/bitmask_cas_routines.irp.f +++ b/src/Bitmask/bitmask_cas_routines.irp.f @@ -560,24 +560,3 @@ logical function is_i_in_virtual(i) endif end - -logical function is_i_in_active(i) - implicit none - integer,intent(in) :: i - integer(bit_kind) :: key(N_int) - integer :: k,j - integer :: accu - is_i_in_active = .False. - key= 0_bit_kind - k = ishft(i-1,-bit_kind_shift)+1 - j = i-ishft(k-1,bit_kind_shift)-1 - key(k) = ibset(key(k),j) - accu = 0 - do k = 1, N_int - accu += popcnt(iand(key(k),cas_bitmask(k,1,1))) - enddo - if(accu .ne. 0)then - is_i_in_active= .True. - endif - -end diff --git a/src/Bitmask/bitmasks.irp.f b/src/Bitmask/bitmasks.irp.f index e50cf25a..964c4ed8 100644 --- a/src/Bitmask/bitmasks.irp.f +++ b/src/Bitmask/bitmasks.irp.f @@ -2,16 +2,10 @@ use bitmasks BEGIN_PROVIDER [ integer, N_int ] implicit none - include 'Utils/constants.include.F' BEGIN_DOC ! Number of 64-bit integers needed to represent determinants as binary strings END_DOC N_int = (mo_tot_num-1)/bit_kind_size + 1 - call write_int(6,N_int, 'N_int') - if (N_int > N_int_max) then - stop 'N_int > N_int_max' - endif - END_PROVIDER @@ -392,8 +386,6 @@ END_PROVIDER n_virt_orb += popcnt(virt_bitmask(i,1)) enddo endif - call write_int(6,n_inact_orb, 'Number of inactive MOs') - call write_int(6,n_virt_orb, 'Number of virtual MOs') END_PROVIDER @@ -562,7 +554,7 @@ END_PROVIDER &BEGIN_PROVIDER [ integer, n_core_orb] implicit none BEGIN_DOC - ! Core + deleted orbitals bitmask + ! Core orbitals bitmask END_DOC integer :: i,j n_core_orb = 0 @@ -571,7 +563,7 @@ END_PROVIDER core_bitmask(i,2) = xor(full_ijkl_bitmask(i),ior(reunion_of_cas_inact_bitmask(i,2),virt_bitmask(i,1))) n_core_orb += popcnt(core_bitmask(i,1)) enddo - call write_int(6,n_core_orb,'Number of core MOs') + print*,'n_core_orb = ',n_core_orb END_PROVIDER @@ -606,7 +598,7 @@ BEGIN_PROVIDER [ integer, n_act_orb] do i = 1, N_int n_act_orb += popcnt(cas_bitmask(i,1,1)) enddo - call write_int(6,n_act_orb, 'Number of active MOs') + print*,'n_act_orb = ',n_act_orb END_PROVIDER BEGIN_PROVIDER [integer, list_act, (n_act_orb)] diff --git a/src/Davidson/EZFIO.cfg b/src/Davidson/EZFIO.cfg index 20113732..7724400f 100644 --- a/src/Davidson/EZFIO.cfg +++ b/src/Davidson/EZFIO.cfg @@ -28,9 +28,3 @@ doc: If true, disk space is used to store the vectors default: False interface: ezfio,provider,ocaml -[distributed_davidson] -type: logical -doc: If true, use the distributed algorithm -default: False -interface: ezfio,provider,ocaml - diff --git a/src/Davidson/davidson_parallel.irp.f b/src/Davidson/davidson_parallel.irp.f index 4c4b11b1..cede52c9 100644 --- a/src/Davidson/davidson_parallel.irp.f +++ b/src/Davidson/davidson_parallel.irp.f @@ -20,16 +20,15 @@ subroutine davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep) double precision :: s2, hij logical, allocatable :: wrotten(:) - PROVIDE dav_det ref_bitmask_energy - allocate(wrotten(bs)) wrotten = .false. + PROVIDE dav_det ii=0 sh = blockb do sh2=1,shortcut_(0,1) - exa = popcnt(xor(version_(1,sh,1), version_(1,sh2,1))) - do ni=2,N_int + exa = 0 + do ni=1,N_int exa = exa + popcnt(xor(version_(ni,sh,1), version_(ni,sh2,1))) end do if(exa > 2) cycle @@ -44,18 +43,14 @@ subroutine davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep) do j=shortcut_(sh2,1), shortcut_(sh2+1,1)-1 if(i == j) cycle - ext = exa + popcnt(xor(sorted_i(1), sorted_(1,j,1))) - if(ext > 4) cycle - do ni=2,N_int + org_j = sort_idx_(j,1) + ext = exa + do ni=1,N_int ext = ext + popcnt(xor(sorted_i(ni), sorted_(ni,j,1))) - if(ext > 4) exit end do if(ext <= 4) then - org_j = sort_idx_(j,1) - call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij) call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2) -! call i_h_j (sorted_(1,j,1),sorted_(1,i,1),n_int,hij) -! call get_s2(sorted_(1,j,1),sorted_(1,i,1),n_int,s2) + call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij) if(.not. wrotten(ii)) then wrotten(ii) = .true. idx(ii) = org_i @@ -63,8 +58,8 @@ subroutine davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep) st (:,ii) = 0d0 end if do istate=1,N_states_diag - vt (istate,ii) = vt (istate,ii) +hij*dav_ut(istate,org_j) - st (istate,ii) = st (istate,ii) +s2*dav_ut(istate,org_j) + vt (istate,ii) += hij*dav_ut(istate,org_j) + st (istate,ii) += s2*dav_ut(istate,org_j) enddo endif enddo @@ -72,40 +67,32 @@ subroutine davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep) enddo - if ( blockb <= shortcut_(0,2) ) then + if (blockb <= shortcut_(0,2)) then sh=blockb do sh2=sh, shortcut_(0,2), shortcut_(0,1) do i=blockb2+shortcut_(sh2,2),shortcut_(sh2+1,2)-1, istep ii += 1 - if (ii>bs) then - print *, irp_here - stop 'ii>bs' - endif org_i = sort_idx_(i,2) do j=shortcut_(sh2,2),shortcut_(sh2+1,2)-1 if(i == j) cycle org_j = sort_idx_(j,2) - ext = popcnt(xor(sorted_(1,i,2), sorted_(1,j,2))) - if (ext > 4) cycle - do ni=2,N_int + ext = 0 + do ni=1,N_int ext = ext + popcnt(xor(sorted_(ni,i,2), sorted_(ni,j,2))) - if (ext > 4) exit end do if(ext == 4) then - call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij) - call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2) -! call i_h_j (sorted_(1,j,2),sorted_(1,i,2),n_int,hij) -! call get_s2(sorted_(1,j,2),sorted_(1,i,2),n_int,s2) - if(.not. wrotten(ii)) then - wrotten(ii) = .true. - idx(ii) = org_i - vt (:,ii) = 0d0 - st (:,ii) = 0d0 - end if - do istate=1,N_states_diag - vt (istate,ii) = vt (istate,ii) +hij*dav_ut(istate,org_j) - st (istate,ii) = st (istate,ii) +s2*dav_ut(istate,org_j) - enddo + call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij) + call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2) + if(.not. wrotten(ii)) then + wrotten(ii) = .true. + idx(ii) = org_i + vt (:,ii) = 0d0 + st (:,ii) = 0d0 + end if + do istate=1,N_states_diag + vt (istate,ii) += hij*dav_ut(istate,org_j) + st (istate,ii) += s2*dav_ut(istate,org_j) + enddo end if end do end do @@ -141,8 +128,10 @@ subroutine davidson_collect(N, idx, vt, st , v0t, s0t) integer :: i, j, k + !DIR$ IVDEP do i=1,N k = idx(i) + !DIR$ IVDEP do j=1,N_states_diag v0t(j,k) = v0t(j,k) + vt(j,i) s0t(j,k) = s0t(j,k) + st(j,i) @@ -151,42 +140,53 @@ subroutine davidson_collect(N, idx, vt, st , v0t, s0t) end subroutine -subroutine davidson_init(zmq_to_qp_run_socket,dets_in,u,n0,n,n_st,update_dets) +subroutine davidson_init(zmq_to_qp_run_socket,n,n_st_8,ut) use f77_zmq implicit none integer(ZMQ_PTR), intent(out) :: zmq_to_qp_run_socket - integer, intent(in) :: n0,n, n_st, update_dets - double precision, intent(in) :: u(n0,n_st) - integer(bit_kind), intent(in) :: dets_in(N_int,2,n) + integer, intent(in) :: n, n_st_8 + double precision, intent(in) :: ut(n_st_8,n) integer :: i,k - if (update_dets == 1) then - dav_size = n - touch dav_size - do i=1,dav_size - do k=1,N_int - dav_det(k,1,i) = dets_in(k,1,i) - dav_det(k,2,i) = dets_in(k,2,i) - enddo - enddo - touch dav_det - endif + dav_size = n + touch dav_size do i=1,n - do k=1,n_st - dav_ut(k,i) = u(i,k) + do k=1,N_int + dav_det(k,1,i) = psi_det(k,1,i) + dav_det(k,2,i) = psi_det(k,2,i) + enddo + enddo + do i=1,n + do k=1,N_states_diag + dav_ut(k,i) = ut(k,i) enddo enddo - soft_touch dav_ut + touch dav_det dav_ut call new_parallel_job(zmq_to_qp_run_socket,"davidson") end subroutine +subroutine davidson_add_task(zmq_to_qp_run_socket, blockb, blockb2, istep) + use f77_zmq + implicit none + + integer(ZMQ_PTR) ,intent(in) :: zmq_to_qp_run_socket + integer ,intent(in) :: blockb, blockb2, istep + character*(512) :: task + + + write(task,*) blockb, blockb2, istep + call add_task_to_taskserver(zmq_to_qp_run_socket, task) +end subroutine + + + subroutine davidson_slave_inproc(i) implicit none integer, intent(in) :: i @@ -281,7 +281,6 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id) call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) call davidson_push_results(zmq_socket_push, blockb, blockb2, N, idx, vt, st, task_id) end do - deallocate(idx, vt, st) end subroutine @@ -321,15 +320,6 @@ subroutine davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0) if(rc /= 4) stop "davidson_push_results failed to push task_id" - -! Activate is zmq_socket_push is a REQ - integer :: idummy - rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) - if (rc /= 4) then - print *, irp_here, ': f77_zmq_send( zmq_socket_push, idummy, 4, 0)' - stop 'error' - endif - end subroutine @@ -368,14 +358,6 @@ subroutine davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) if(rc /= 4) stop "davidson_pull_results failed to pull task_id" - -! Activate if zmq_socket_pull is a REP - rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) - if (rc /= 4) then - print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...' - stop 'error' - endif - end subroutine @@ -408,8 +390,8 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LD allocate(v0t(N_states_diag, dav_size)) allocate(s0t(N_states_diag, dav_size)) - v0t = 0.d0 - s0t = 0.d0 + v0t = 00.d0 + s0t = 00.d0 more = 1 @@ -422,7 +404,9 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LD deallocate(idx,vt,st) integer :: i,j + !DIR$ IVDEP do j=1,N_states_diag + !DIR$ IVDEP do i=1,dav_size v0(i,j) = v0t(j,i) s0(i,j) = s0t(j,i) @@ -450,22 +434,37 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0, LDA) double precision , intent(inout) :: v0(LDA, N_states_diag) double precision , intent(inout) :: s0(LDA, N_states_diag) + call zmq_set_running(zmq_to_qp_run_socket) zmq_collector = new_zmq_to_qp_run_socket() zmq_socket_pull = new_zmq_pull_socket() - call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0, LDA) - call end_zmq_to_qp_run_socket(zmq_collector) - call end_zmq_pull_socket(zmq_socket_pull) - call davidson_miniserver_end() + i = omp_get_thread_num() + + + PROVIDE nproc + + !$OMP PARALLEL NUM_THREADS(nproc+2) PRIVATE(i) + i = omp_get_thread_num() + if (i == 0 ) then + call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0, LDA) + call end_zmq_to_qp_run_socket(zmq_collector) + call end_zmq_pull_socket(zmq_socket_pull) + call davidson_miniserver_end() + else if (i == 1 ) then + call davidson_miniserver_run () + else + call davidson_slave_inproc(i) + endif + !$OMP END PARALLEL + call end_parallel_job(zmq_to_qp_run_socket, 'davidson') end subroutine -subroutine davidson_miniserver_run(update_dets) +subroutine davidson_miniserver_run() use f77_zmq implicit none - integer update_dets integer(ZMQ_PTR) responder character*(64) address character(len=:), allocatable :: buffer @@ -474,23 +473,18 @@ subroutine davidson_miniserver_run(update_dets) allocate (character(len=20) :: buffer) address = 'tcp://*:11223' - PROVIDE dav_det dav_ut dav_size - responder = f77_zmq_socket(zmq_context, ZMQ_REP) rc = f77_zmq_bind(responder,address) do rc = f77_zmq_recv(responder, buffer, 5, 0) - if (buffer(1:rc) == 'end') then + if (buffer(1:rc) /= 'end') then + rc = f77_zmq_send (responder, dav_size, 4, ZMQ_SNDMORE) + rc = f77_zmq_send (responder, dav_det, 16*N_int*dav_size, ZMQ_SNDMORE) + rc = f77_zmq_send (responder, dav_ut, 8*dav_size*N_states_diag, 0) + else rc = f77_zmq_send (responder, "end", 3, 0) exit - else if (buffer(1:rc) == 'det') then - rc = f77_zmq_send (responder, dav_size, 4, ZMQ_SNDMORE) - rc = f77_zmq_send (responder, dav_det, 16*N_int*dav_size, 0) - else if (buffer(1:rc) == 'ut') then - rc = f77_zmq_send (responder, update_dets, 4, ZMQ_SNDMORE) - rc = f77_zmq_send (responder, dav_size, 4, ZMQ_SNDMORE) - rc = f77_zmq_send (responder, dav_ut, 8*dav_size*N_states_diag, 0) endif enddo @@ -517,63 +511,34 @@ subroutine davidson_miniserver_end() end subroutine -subroutine davidson_miniserver_get(force_update) +subroutine davidson_miniserver_get() implicit none use f77_zmq - logical, intent(in) :: force_update + integer(ZMQ_PTR) requester character*(64) address character*(20) buffer - integer rc, update_dets + integer rc address = trim(qp_run_address)//':11223' requester = f77_zmq_socket(zmq_context, ZMQ_REQ) rc = f77_zmq_connect(requester,address) - rc = f77_zmq_send(requester, 'ut', 2, 0) - - rc = f77_zmq_recv(requester, update_dets, 4, 0) - if (rc /= 4) then - print *, irp_here, ': f77_zmq_recv(requester, update_dets, 4, 0)' - print *, irp_here, ': rc = ', rc - endif - + rc = f77_zmq_send(requester, "Hello", 5, 0) rc = f77_zmq_recv(requester, dav_size, 4, 0) - if (rc /= 4) then - print *, irp_here, ': f77_zmq_recv(requester, dav_size, 4, 0)' - print *, irp_here, ': rc = ', rc - endif - - if (update_dets == 1 .or. force_update) then - TOUCH dav_size - endif + TOUCH dav_size + rc = f77_zmq_recv(requester, dav_det, 16*N_int*dav_size, 0) rc = f77_zmq_recv(requester, dav_ut, 8*dav_size*N_states_diag, 0) - if (rc /= 8*dav_size*N_states_diag) then - print *, irp_here, ': f77_zmq_recv(requester, dav_ut, 8*dav_size*N_states_diag, 0)' - print *, irp_here, ': rc = ', rc - endif - SOFT_TOUCH dav_ut - if (update_dets == 1 .or. force_update) then - rc = f77_zmq_send(requester, 'det', 3, 0) - rc = f77_zmq_recv(requester, dav_size, 4, 0) - if (rc /= 4) then - print *, irp_here, ': f77_zmq_recv(requester, dav_size, 4, 0)' - print *, irp_here, ': rc = ', rc - endif - rc = f77_zmq_recv(requester, dav_det, 16*N_int*dav_size, 0) - if (rc /= 16*N_int*dav_size) then - print *, irp_here, ': f77_zmq_recv(requester, dav_det, 16*N_int*dav_size, 0)' - print *, irp_here, ': rc = ', rc - endif - SOFT_TOUCH dav_det - endif + TOUCH dav_det dav_ut + end subroutine BEGIN_PROVIDER [ integer(bit_kind), dav_det, (N_int, 2, dav_size) ] +&BEGIN_PROVIDER [ double precision, dav_ut, (N_states_diag, dav_size) ] use bitmasks implicit none BEGIN_DOC @@ -581,19 +546,7 @@ end subroutine ! ! Touched in davidson_miniserver_get END_DOC - integer :: i,k - dav_det = 0_bit_kind -END_PROVIDER - -BEGIN_PROVIDER [ double precision, dav_ut, (N_states_diag, dav_size) ] - use bitmasks - implicit none - BEGIN_DOC -! Temporary arrays for parallel davidson -! -! Touched in davidson_miniserver_get - END_DOC dav_ut = -huge(1.d0) END_PROVIDER diff --git a/src/Davidson/davidson_slave.irp.f b/src/Davidson/davidson_slave.irp.f index 4d0864e8..e28712e2 100644 --- a/src/Davidson/davidson_slave.irp.f +++ b/src/Davidson/davidson_slave.irp.f @@ -7,7 +7,6 @@ program davidson_slave integer(ZMQ_PTR) :: zmq_to_qp_run_socket double precision :: energy(N_states_diag) character*(64) :: state - logical :: force_update call provide_everything call switch_qp_run_to_master @@ -17,12 +16,11 @@ program davidson_slave state = 'Waiting' zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - force_update = .True. + do call wait_for_state(zmq_state,state) if(trim(state) /= "davidson") exit - call davidson_miniserver_get(force_update) - force_update = .False. + call davidson_miniserver_get() integer :: rc, i diff --git a/src/Davidson/diagonalization.irp.f b/src/Davidson/diagonalization.irp.f index fe82a8fb..9bbd00f5 100644 --- a/src/Davidson/diagonalization.irp.f +++ b/src/Davidson/diagonalization.irp.f @@ -355,7 +355,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia write(iunit,'(A)') trim(write_buffer) write_buffer = ' Iter' do i=1,N_st - write_buffer = trim(write_buffer)//' Energy Residual' + write_buffer = trim(write_buffer)//' Energy Residual' enddo write(iunit,'(A)') trim(write_buffer) write_buffer = '===== ' @@ -502,7 +502,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia endif enddo - write(iunit,'(1X,I3,1X,100(1X,F16.10,1X,E16.6))') iter, to_print(:,1:N_st) + write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))') iter, to_print(:,1:N_st) call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged) if (converged) then exit diff --git a/src/Davidson/diagonalization_hs2.irp.f b/src/Davidson/diagonalization_hs2.irp.f index bf56855a..dccc8ee5 100644 --- a/src/Davidson/diagonalization_hs2.irp.f +++ b/src/Davidson/diagonalization_hs2.irp.f @@ -110,7 +110,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s character*(16384) :: write_buffer double precision :: to_print(3,N_st) double precision :: cpu, wall - integer :: shift, shift2, itermax, update_dets + integer :: shift, shift2, itermax double precision :: r1, r2 logical :: state_ok(N_st_diag*davidson_sze_max) include 'constants.include.F' @@ -122,10 +122,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s stop -1 endif - integer, external :: align_double - sze_8 = align_double(sze) - itermax = max(3,min(davidson_sze_max, sze/N_st_diag)) - PROVIDE nuclear_repulsion expected_s2 call write_time(iunit) @@ -138,9 +134,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s call write_int(iunit,N_st,'Number of states') call write_int(iunit,N_st_diag,'Number of states in diagonalization') call write_int(iunit,sze,'Number of determinants') - r1 = 8.d0*(3.d0*dble(sze_8*N_st_diag*itermax+5.d0*(N_st_diag*itermax)**2 & - + 4.d0*(N_st_diag*itermax))/(1024.d0**3)) - call write_double(iunit, r1, 'Memory(Gb)') write(iunit,'(A)') '' write_buffer = '===== ' do i=1,N_st @@ -158,14 +151,14 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s enddo write(iunit,'(A)') trim(write_buffer) - + integer, external :: align_double + sze_8 = align_double(sze) + + itermax = max(3,min(davidson_sze_max, sze/N_st_diag)) allocate( & - ! Large W(sze_8,N_st_diag*itermax), & U(sze_8,N_st_diag*itermax), & S(sze_8,N_st_diag*itermax), & - - ! Small h(N_st_diag*itermax,N_st_diag*itermax), & y(N_st_diag*itermax,N_st_diag*itermax), & s_(N_st_diag*itermax,N_st_diag*itermax), & @@ -211,8 +204,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s enddo - update_dets = 1 - do while (.not.converged) do k=1,N_st_diag @@ -232,12 +223,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s ! ----------------------------------------- - if (distributed_davidson) then - call H_S2_u_0_nstates_zmq(W(1,shift+1),S(1,shift+1),U(1,shift+1),H_jj,S2_jj,sze,dets_in,Nint,N_st_diag,sze_8,update_dets) - else - call H_S2_u_0_nstates(W(1,shift+1),S(1,shift+1),U(1,shift+1),H_jj,S2_jj,sze,dets_in,Nint,N_st_diag,sze_8) - endif - update_dets = 0 +! call H_S2_u_0_nstates_zmq(W(1,shift+1),S(1,shift+1),U(1,shift+1),H_jj,S2_jj,sze,dets_in,Nint,N_st_diag,sze_8) + call H_S2_u_0_nstates(W(1,shift+1),S(1,shift+1),U(1,shift+1),H_jj,S2_jj,sze,dets_in,Nint,N_st_diag,sze_8) ! Compute h_kl = = @@ -413,7 +400,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s endif enddo - write(iunit,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter, to_print(1:3,1:N_st) + write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3))') iter, to_print(1:3,1:N_st) call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged) do k=1,N_st if (residual_norm(k) > 1.e8) then @@ -838,7 +825,7 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz endif enddo - write(iunit,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter, to_print(1:3,1:N_st) + write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3))') iter, to_print(1:3,1:N_st) call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged) do k=1,N_st if (residual_norm(k) > 1.e8) then diff --git a/src/Davidson/diagonalize_restart_and_save_all_nstates_diag.irp.f b/src/Davidson/diagonalize_restart_and_save_all_nstates_diag.irp.f deleted file mode 100644 index 3bdc37c5..00000000 --- a/src/Davidson/diagonalize_restart_and_save_all_nstates_diag.irp.f +++ /dev/null @@ -1,16 +0,0 @@ -program diag_and_save - implicit none - read_wf = .True. - touch read_wf - call routine -end - -subroutine routine - implicit none - call diagonalize_CI - print*,'N_det = ',N_det - call save_wavefunction_general(N_det,N_states_diag,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) - - - -end diff --git a/src/Davidson/diagonalize_restart_and_save_all_states.irp.f b/src/Davidson/diagonalize_restart_and_save_all_states.irp.f index 393ff63a..3bdc37c5 100644 --- a/src/Davidson/diagonalize_restart_and_save_all_states.irp.f +++ b/src/Davidson/diagonalize_restart_and_save_all_states.irp.f @@ -9,7 +9,7 @@ subroutine routine implicit none call diagonalize_CI print*,'N_det = ',N_det - call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) + call save_wavefunction_general(N_det,N_states_diag,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) diff --git a/src/Davidson/find_reference.irp.f b/src/Davidson/find_reference.irp.f deleted file mode 100644 index 0cafd739..00000000 --- a/src/Davidson/find_reference.irp.f +++ /dev/null @@ -1,41 +0,0 @@ -subroutine find_reference(thresh,n_ref,result) - implicit none - double precision, intent(in) :: thresh - integer, intent(out) :: result(N_det),n_ref - integer :: i,j,istate - double precision :: i_H_psi_array(1), E0, hii, norm - double precision :: de - integer(bit_kind), allocatable :: psi_ref_(:,:,:) - double precision, allocatable :: psi_ref_coef_(:,:) - - allocate(psi_ref_coef_(N_det,1), psi_ref_(N_int,2,N_det)) - n_ref = 1 - result(1) = 1 - istate = 1 - psi_ref_coef_(1,1) = psi_coef(1,istate) - psi_ref_(:,:,1) = psi_det(:,:,1) - norm = psi_ref_coef_(1,1) * psi_ref_coef_(1,1) - call u_0_H_u_0(E0,psi_ref_coef_,n_ref,psi_ref_,N_int,1,size(psi_ref_coef_,1)) - print *, '' - print *, 'Reference determinants' - print *, '======================' - print *, '' - print *, n_ref, ': E0 = ', E0 + nuclear_repulsion - call debug_det(psi_ref_(1,1,n_ref),N_int) - do i=2,N_det - call i_h_psi(psi_det(1,1,i),psi_ref_(1,1,1),psi_ref_coef_(1,istate),N_int, & - n_ref,size(psi_ref_coef_,1),1,i_H_psi_array) - call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hii) - de = i_H_psi_array(istate)**2 / (E0 - hii) - if (dabs(de) > thresh) then - n_ref += 1 - result(n_ref) = i - psi_ref_(:,:,n_ref) = psi_det(:,:,i) - psi_ref_coef_(n_ref,1) = psi_coef(i,istate) - call u_0_H_u_0(E0,psi_ref_coef_,n_ref,psi_ref_,N_int,1,size(psi_ref_coef_,1)) - print *, n_ref, ': E0 = ', E0 + nuclear_repulsion - call debug_det(psi_ref_(1,1,n_ref),N_int) - endif - enddo -end - diff --git a/src/Davidson/parameters.irp.f b/src/Davidson/parameters.irp.f index 7d383192..ae8babaa 100644 --- a/src/Davidson/parameters.irp.f +++ b/src/Davidson/parameters.irp.f @@ -18,11 +18,6 @@ subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged double precision :: E(N_st), time double precision, allocatable, save :: energy_old(:) - if (iterations < 2) then - converged = .False. - return - endif - if (.not.allocated(energy_old)) then allocate(energy_old(N_st)) energy_old = 0.d0 diff --git a/src/Davidson/u0Hu0.irp.f b/src/Davidson/u0Hu0.irp.f index b096d407..117e704e 100644 --- a/src/Davidson/u0Hu0.irp.f +++ b/src/Davidson/u0Hu0.irp.f @@ -32,18 +32,272 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8) use bitmasks implicit none BEGIN_DOC - ! Computes v_0 = H|u_0> + ! Computes v_0 = H|u_0> ! ! n : number of determinants ! ! H_jj : array of - ! END_DOC integer, intent(in) :: N_st,n,Nint, sze_8 double precision, intent(out) :: v_0(sze_8,N_st) double precision, intent(in) :: u_0(sze_8,N_st) double precision, intent(in) :: H_jj(n) integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n) + double precision :: hij + double precision, allocatable :: vt(:,:) + double precision, allocatable :: ut(:,:) + integer :: i,j,k,l, jj,ii + integer :: i0, j0 + + integer, allocatable :: shortcut(:,:), sort_idx(:,:) + integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:) + integer(bit_kind) :: sorted_i(Nint) + + integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate + integer :: N_st_8 + + integer, external :: align_double + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut + + N_st_8 = align_double(N_st) + + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + ASSERT (n>0) + PROVIDE ref_bitmask_energy + + allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2)) + allocate(ut(N_st_8,n)) + + v_0 = 0.d0 + + do i=1,n + do istate=1,N_st + ut(istate,i) = u_0(i,istate) + enddo + enddo + + call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint) + call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint) + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)& + !$OMP SHARED(n,H_jj,keys_tmp,ut,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,N_st_8) + allocate(vt(N_st_8,n)) + Vt = 0.d0 + + !$OMP DO SCHEDULE(dynamic) + do sh=1,shortcut(0,1) + do sh2=1,shortcut(0,1) + exa = popcnt(xor(version(1,sh,1), version(1,sh2,1))) + if(exa > 2) then + cycle + end if + do ni=2,Nint + exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1))) + end do + if(exa > 2) then + cycle + end if + + do i=shortcut(sh,1),shortcut(sh+1,1)-1 + org_i = sort_idx(i,1) + do ni=1,Nint + sorted_i(ni) = sorted(ni,i,1) + enddo + + jloop: do j=shortcut(sh2,1),shortcut(sh2+1,1)-1 + org_j = sort_idx(j,1) + ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1))) + if(ext > 4) then + cycle jloop + endif + do ni=2,Nint + ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1))) + if(ext > 4) then + cycle jloop + endif + end do + call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij) + do istate=1,N_st + vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j) + enddo + enddo jloop + enddo + enddo + enddo + !$OMP END DO NOWAIT + + !$OMP DO SCHEDULE(dynamic) + do sh=1,shortcut(0,2) + do i=shortcut(sh,2),shortcut(sh+1,2)-1 + org_i = sort_idx(i,2) + do j=shortcut(sh,2),shortcut(sh+1,2)-1 + org_j = sort_idx(j,2) + ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2))) + do ni=2,Nint + ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2))) + end do + if(ext /= 4) then + cycle + endif + call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij) + do istate=1,N_st + vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j) + enddo + end do + end do + enddo + !$OMP END DO NOWAIT + + !$OMP CRITICAL + do istate=1,N_st + do i=n,1,-1 + v_0(i,istate) = v_0(i,istate) + vt(istate,i) + enddo + enddo + !$OMP END CRITICAL + + deallocate(vt) + !$OMP END PARALLEL + + do istate=1,N_st + do i=1,n + v_0(i,istate) += H_jj(i) * u_0(i,istate) + enddo + enddo + deallocate (shortcut, sort_idx, sorted, version, ut) +end + +BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ] + implicit none + BEGIN_DOC +! Energy of the current wave function + END_DOC + call u_0_H_u_0(psi_energy,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size) +END_PROVIDER + + +subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8) + use bitmasks + use f77_zmq + implicit none + BEGIN_DOC + ! Computes v_0 = H|u_0> and s_0 = S^2 |u_0> + ! + ! n : number of determinants + ! + ! H_jj : array of + ! + ! S2_jj : array of + END_DOC + integer, intent(in) :: N_st,n,Nint, sze_8 + double precision, intent(out) :: v_0(sze_8,N_st), s_0(sze_8,N_st) + double precision, intent(in) :: u_0(sze_8,N_st) + double precision, intent(in) :: H_jj(n), S2_jj(n) + integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n) + double precision :: hij,s2 + double precision, allocatable :: ut(:,:) + integer :: i,j,k,l, jj,ii + integer :: i0, j0 + + integer, allocatable :: shortcut(:,:), sort_idx(:) + integer(bit_kind), allocatable :: sorted(:,:), version(:,:) + integer(bit_kind) :: sorted_i(Nint) + + integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate + integer :: N_st_8 + + integer, external :: align_double + integer :: blockb, blockb2, istep + double precision :: ave_workload, workload, target_workload_inv + + integer(ZMQ_PTR) :: handler + + if(N_st /= N_states_diag .or. sze_8 < N_det) stop "assert fail in H_S2_u_0_nstates" + N_st_8 = N_st ! align_double(N_st) + + ASSERT (Nint > 0) + ASSERT (Nint == N_int) + ASSERT (n>0) + PROVIDE ref_bitmask_energy + + allocate (shortcut(0:n+1,2), sort_idx(n), sorted(Nint,n), version(Nint,n)) + allocate(ut(N_st_8,n)) + + v_0 = 0.d0 + s_0 = 0.d0 + + do i=1,n + do istate=1,N_st + ut(istate,i) = u_0(i,istate) + enddo + enddo + call sort_dets_ab_v(keys_tmp, sorted, sort_idx, shortcut(0,1), version, n, Nint) + call sort_dets_ba_v(keys_tmp, sorted, sort_idx, shortcut(0,2), version, n, Nint) + + blockb = shortcut(0,1) + call davidson_init(handler,n,N_st_8,ut) + + + ave_workload = 0.d0 + do sh=1,shortcut(0,1) + ave_workload += shortcut(0,1) + ave_workload += (shortcut(sh+1,1) - shortcut(sh,1))**2 + do i=sh, shortcut(0,2), shortcut(0,1) + do j=i, min(i, shortcut(0,2)) + ave_workload += (shortcut(j+1,2) - shortcut(j, 2))**2 + end do + end do + enddo + ave_workload = ave_workload/dble(shortcut(0,1)) + target_workload_inv = 0.001d0/ave_workload + + + do sh=1,shortcut(0,1),1 + workload = shortcut(0,1)+dble(shortcut(sh+1,1) - shortcut(sh,1))**2 + do i=sh, shortcut(0,2), shortcut(0,1) + do j=i, min(i, shortcut(0,2)) + workload += (shortcut(j+1,2) - shortcut(j, 2))**2 + end do + end do + istep = 1+ int(workload*target_workload_inv) + do blockb2=0, istep-1 + call davidson_add_task(handler, sh, blockb2, istep) + enddo + enddo + + call davidson_run(handler, v_0, s_0, size(v_0,1)) + + do istate=1,N_st + do i=1,n + v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate) + s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate) + enddo + enddo + deallocate(shortcut, sort_idx, sorted, version) + deallocate(ut) +end + + + +subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8) + use bitmasks + implicit none + BEGIN_DOC + ! Computes v_0 = H|u_0> and s_0 = S^2 |u_0> + ! + ! n : number of determinants + ! + ! H_jj : array of + ! + ! S2_jj : array of + END_DOC + integer, intent(in) :: N_st,n,Nint, sze_8 + double precision, intent(out) :: v_0(sze_8,N_st), s_0(sze_8,N_st) + double precision, intent(in) :: u_0(sze_8,N_st) + double precision, intent(in) :: H_jj(n), S2_jj(n) + integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n) double precision :: hij,s2 double precision, allocatable :: vt(:,:), ut(:,:), st(:,:) integer :: i,j,k,l, jj,ii @@ -57,6 +311,8 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8) integer :: N_st_8 integer, external :: align_double + integer :: blockb, blockb2, istep + double precision :: ave_workload, workload, target_workload_inv !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut, st @@ -68,16 +324,17 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8) PROVIDE ref_bitmask_energy allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2)) - allocate( ut(N_st_8,n)) + allocate(ut(N_st_8,n)) v_0 = 0.d0 + s_0 = 0.d0 call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint) call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint) !$OMP PARALLEL DEFAULT(NONE) & !$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)& - !$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,sorted,shortcut,sort_idx,version,N_st,N_st_8) + !$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8) allocate(vt(N_st_8,n),st(N_st_8,n)) Vt = 0.d0 St = 0.d0 @@ -90,7 +347,7 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8) enddo !$OMP END DO - !$OMP DO SCHEDULE(static,1) + !$OMP DO SCHEDULE(dynamic) do sh=1,shortcut(0,2) do i=shortcut(sh,2),shortcut(sh+1,2)-1 org_i = sort_idx(i,2) @@ -123,7 +380,7 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8) enddo !$OMP END DO - !$OMP DO SCHEDULE(static,1) + !$OMP DO SCHEDULE(dynamic) do sh=1,shortcut(0,1) do sh2=1,shortcut(0,1) if (sh==sh2) cycle @@ -235,367 +492,14 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8) enddo !$OMP END DO + !$OMP CRITICAL (u0Hu0) do istate=1,N_st do i=1,n - !$OMP ATOMIC v_0(i,istate) = v_0(i,istate) + vt(istate,i) - enddo - enddo - - deallocate(vt,st) - !$OMP END PARALLEL - - do istate=1,N_st - do i=1,n - v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate) - enddo - enddo - deallocate (shortcut, sort_idx, sorted, version, ut) -end - - -BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ] - implicit none - BEGIN_DOC -! Energy of the current wave function - END_DOC - call u_0_H_u_0(psi_energy,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size) -END_PROVIDER - - -subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8,update_dets) - use omp_lib - use bitmasks - use f77_zmq - implicit none - BEGIN_DOC - ! Computes v_0 = H|u_0> and s_0 = S^2 |u_0> - ! - ! n : number of determinants - ! - ! H_jj : array of - ! - ! S2_jj : array of - END_DOC - integer, intent(in) :: N_st,n,Nint, sze_8, update_dets - double precision, intent(out) :: v_0(sze_8,N_st), s_0(sze_8,N_st) - double precision, intent(in) :: u_0(sze_8,N_st) - double precision, intent(in) :: H_jj(n), S2_jj(n) - integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n) - double precision :: hij,s2 - integer :: i,j,k,l, jj,ii - integer :: i0, j0, ithread - - integer(bit_kind) :: sorted_i(Nint) - - integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate - integer :: N_st_8 - - integer, external :: align_double - integer :: blockb2, istep - double precision :: ave_workload, workload, target_workload_inv - - integer(ZMQ_PTR) :: handler - - if(N_st /= N_states_diag .or. sze_8 < N_det) stop "assert fail in H_S2_u_0_nstates" - N_st_8 = N_st ! align_double(N_st) - - ASSERT (Nint > 0) - ASSERT (Nint == N_int) - ASSERT (n>0) - PROVIDE ref_bitmask_energy - - v_0 = 0.d0 - s_0 = 0.d0 - - call davidson_init(handler,keys_tmp,u_0,size(u_0,1),n,N_st,update_dets) - - ave_workload = 0.d0 - do sh=1,shortcut_(0,1) - ave_workload += shortcut_(0,1) - ave_workload += (shortcut_(sh+1,1) - shortcut_(sh,1))**2 - do i=sh, shortcut_(0,2), shortcut_(0,1) - do j=i, min(i, shortcut_(0,2)) - ave_workload += (shortcut_(j+1,2) - shortcut_(j, 2))**2 - end do - end do - enddo - ave_workload = ave_workload/dble(shortcut_(0,1)) - target_workload_inv = 0.01d0/ave_workload - - PROVIDE nproc - - - character(len=:), allocatable :: task - task = repeat(' ', iposmax) - character(32) :: tmp_task - integer :: ipos, iposmax - iposmax = shortcut_(0,1)+32 - ipos = 1 - do sh=1,shortcut_(0,1),1 - workload = shortcut_(0,1)+dble(shortcut_(sh+1,1) - shortcut_(sh,1))**2 - do i=sh, shortcut_(0,2), shortcut_(0,1) - do j=i, min(i, shortcut_(0,2)) - workload += (shortcut_(j+1,2) - shortcut_(j, 2))**2 - end do - end do -! istep = 1+ int(workload*target_workload_inv) - istep = 1 - do blockb2=0, istep-1 - write(tmp_task,'(3(I9,1X),''|'',1X)') sh, blockb2, istep - task = task//tmp_task - ipos += 32 - if (ipos+32 > iposmax) then - call add_task_to_taskserver(handler, trim(task)) - ipos=1 - task = '' - endif - enddo - enddo - if (ipos>1) then - call add_task_to_taskserver(handler, trim(task)) - endif - - !$OMP PARALLEL NUM_THREADS(nproc+2) PRIVATE(ithread) - ithread = omp_get_thread_num() - if (ithread == 0 ) then - call zmq_set_running(handler) - call davidson_run(handler, v_0, s_0, size(v_0,1)) - else if (ithread == 1 ) then - call davidson_miniserver_run (update_dets) - else - call davidson_slave_inproc(ithread) - endif - !$OMP END PARALLEL - - call end_parallel_job(handler, 'davidson') - - do istate=1,N_st - do i=1,n - v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate) - s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate) - enddo - enddo -end - - - -subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8) - use bitmasks - implicit none - BEGIN_DOC - ! Computes v_0 = H|u_0> and s_0 = S^2 |u_0> - ! - ! n : number of determinants - ! - ! H_jj : array of - ! - ! S2_jj : array of - END_DOC - integer, intent(in) :: N_st,n,Nint, sze_8 - double precision, intent(out) :: v_0(sze_8,N_st), s_0(sze_8,N_st) - double precision, intent(in) :: u_0(sze_8,N_st) - double precision, intent(in) :: H_jj(n), S2_jj(n) - integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n) - double precision :: hij,s2 - double precision, allocatable :: vt(:,:), ut(:,:), st(:,:) - integer :: i,j,k,l, jj,ii - integer :: i0, j0 - - integer, allocatable :: shortcut(:,:), sort_idx(:,:) - integer(bit_kind), allocatable :: sorted(:,:,:), version(:,:,:) - integer(bit_kind) :: sorted_i(Nint) - - integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate - integer :: N_st_8 - - integer, external :: align_double - - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut, st - - N_st_8 = align_double(N_st) - - ASSERT (Nint > 0) - ASSERT (Nint == N_int) - ASSERT (n>0) - PROVIDE ref_bitmask_energy - - allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2)) - allocate( ut(N_st_8,n)) - - v_0 = 0.d0 - s_0 = 0.d0 - - call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint) - call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint) - - !$OMP PARALLEL DEFAULT(NONE) & - !$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)& - !$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8) - allocate(vt(N_st_8,n),st(N_st_8,n)) - Vt = 0.d0 - St = 0.d0 - - !$OMP DO - do i=1,n - do istate=1,N_st - ut(istate,i) = u_0(sort_idx(i,2),istate) - enddo - enddo - !$OMP END DO - - !$OMP DO SCHEDULE(static,4) - do sh=1,shortcut(0,2) - do i=shortcut(sh,2),shortcut(sh+1,2)-1 - org_i = sort_idx(i,2) - do j=shortcut(sh,2),shortcut(sh+1,2)-1 - org_j = sort_idx(j,2) - ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2))) - if (ext > 4) cycle - do ni=2,Nint - ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2))) - if (ext > 4) exit - end do - if(ext == 4) then - call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij) - call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2) - do istate=1,n_st - vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j) - st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j) - enddo - end if - end do - end do - enddo - !$OMP END DO - - !$OMP DO - do i=1,n - do istate=1,N_st - ut(istate,i) = u_0(sort_idx(i,1),istate) - enddo - enddo - !$OMP END DO - - !$OMP DO SCHEDULE(static,4) - do sh=1,shortcut(0,1) - do sh2=1,shortcut(0,1) - if (sh==sh2) cycle - - exa = 0 - do ni=1,Nint - exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1))) - end do - if(exa > 2) then - cycle - end if - - do i=shortcut(sh,1),shortcut(sh+1,1)-1 - org_i = sort_idx(i,1) - do ni=1,Nint - sorted_i(ni) = sorted(ni,i,1) - enddo - - do j=shortcut(sh2,1),shortcut(sh2+1,1)-1 - ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1))) - if (ext > 4) cycle - do ni=2,Nint - ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1))) - if (ext > 4) exit - end do - if(ext <= 4) then - org_j = sort_idx(j,1) - call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij) - if (hij /= 0.d0) then - do istate=1,n_st - vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j) - enddo - endif - if (ext /= 2) then - call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2) - if (s2 /= 0.d0) then - do istate=1,n_st - st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j) - enddo - endif - endif - endif - enddo - - enddo - enddo - - exa = 0 - - do i=shortcut(sh,1),shortcut(sh+1,1)-1 - org_i = sort_idx(i,1) - do ni=1,Nint - sorted_i(ni) = sorted(ni,i,1) - enddo - - do j=shortcut(sh,1),i-1 - ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1))) - if (ext > 4) cycle - do ni=2,Nint - ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1))) - if (ext > 4) exit - end do - if(ext <= 4) then - org_j = sort_idx(j,1) - call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij) - if (hij /= 0.d0) then - do istate=1,n_st - vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j) - enddo - endif - if (ext /= 2) then - call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2) - if (s2 /= 0.d0) then - do istate=1,n_st - st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j) - enddo - endif - endif - endif - enddo - - do j=i+1,shortcut(sh+1,1)-1 - ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1))) - if (ext > 4) cycle - do ni=2,Nint - ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1))) - if (ext > 4) exit - end do - if(ext <= 4) then - org_j = sort_idx(j,1) - call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij) - if (hij /= 0.d0) then - do istate=1,n_st - vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j) - enddo - endif - if (ext /= 2) then - call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2) - if (s2 /= 0.d0) then - do istate=1,n_st - st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j) - enddo - endif - endif - endif - enddo - enddo - enddo - !$OMP END DO - - do istate=1,N_st - do i=1,n - !$OMP ATOMIC - v_0(i,istate) = v_0(i,istate) + vt(istate,i) - !$OMP ATOMIC s_0(i,istate) = s_0(i,istate) + st(istate,i) enddo enddo + !$OMP END CRITICAL (u0Hu0) deallocate(vt,st) !$OMP END PARALLEL @@ -609,352 +513,3 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8) deallocate (shortcut, sort_idx, sorted, version, ut) end - - - - -subroutine H_S2_u_0_nstates_new(v_0,s_0,N_st,sze_8) - use bitmasks - implicit none - BEGIN_DOC - ! Computes v_0 = H|u_0> and s_0 = S^2 |u_0> - ! - ! n : number of determinants - ! - ! H_jj : array of - ! - ! S2_jj : array of - END_DOC - integer, intent(in) :: N_st,sze_8 - double precision, intent(out) :: v_0(sze_8,N_st), s_0(sze_8,N_st) - - - PROVIDE ref_bitmask_energy - - double precision :: hij, s2 - integer :: i,j - integer :: k_a, k_b, l_a, l_b, m_a, m_b - integer :: degree, istate - integer :: krow, kcol, krow_b, kcol_b - integer :: lrow, lcol - integer :: mrow, mcol - integer(bit_kind) :: spindet(N_int) - integer(bit_kind) :: tmp_det(N_int,2) - integer(bit_kind) :: tmp_det2(N_int,2) - integer(bit_kind) :: tmp_det3(N_int,2) - integer(bit_kind), allocatable :: buffer(:,:) - double precision :: ck(N_st), cl(N_st), cm(N_st) - integer :: n_singles, n_doubles - integer, allocatable :: singles(:), doubles(:) - integer, allocatable :: idx(:), idx0(:) - logical, allocatable :: is_single_a(:) - - allocate( buffer(N_int,N_det_alpha_unique), & - singles(N_det_alpha_unique), doubles(N_det_alpha_unique), & - is_single_a(N_det_alpha_unique), & - idx(N_det_alpha_unique), idx0(N_det_alpha_unique) ) - - v_0 = 0.d0 - - do k_a=1,N_det-1 - - ! Initial determinant is at k_a in alpha-major representation - ! ----------------------------------------------------------------------- - - krow = psi_bilinear_matrix_rows(k_a) - kcol = psi_bilinear_matrix_columns(k_a) - - tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int, krow) - tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int, kcol) - - ! Initial determinant is at k_b in beta-major representation - ! ---------------------------------------------------------------------- - - k_b = psi_bilinear_matrix_order_reverse(k_a) - - ! Diagonal contribution - ! --------------------- - - double precision, external :: diag_H_mat_elem - - v_0(k_a,1:N_st) = v_0(k_a,1:N_st) + diag_H_mat_elem(tmp_det,N_int) * & - psi_bilinear_matrix_values(k_a,1:N_st) - - - ! Get all single and double alpha excitations - ! =========================================== - - spindet(1:N_int) = tmp_det(1:N_int,1) - - ! Loop inside the beta column to gather all the connected alphas - i=1 - l_a = k_a+1 - lcol = psi_bilinear_matrix_columns(l_a) - do while ( (lcol == kcol).and.(l_a <= N_det) ) - lrow = psi_bilinear_matrix_rows(l_a) - buffer(1:N_int,i) = psi_det_alpha_unique(1:N_int, lrow) - idx(i) = lrow - i=i+1 - l_a = l_a + 1 - lcol = psi_bilinear_matrix_columns(l_a) - enddo - i = i-1 - - call get_all_spin_singles_and_doubles( & - buffer, idx, spindet, N_int, i, & - singles, doubles, n_singles, n_doubles ) - - ! Compute Hij for all alpha singles - ! ---------------------------------- - - l_a = k_a - lrow = psi_bilinear_matrix_rows(l_a) - tmp_det2(1:N_int,2) = psi_det_beta_unique (1:N_int, kcol) - do i=1,n_singles - do while ( lrow < singles(i) ) - l_a = l_a+1 - lrow = psi_bilinear_matrix_rows(l_a) - enddo - tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow) - call i_H_j_mono_spin( tmp_det, tmp_det2, N_int, 1, hij) - v_0(l_a, 1:N_st) += hij * psi_bilinear_matrix_values(k_a,1:N_st) - v_0(k_a, 1:N_st) += hij * psi_bilinear_matrix_values(l_a,1:N_st) - enddo - - ! Compute Hij for all alpha doubles - ! ---------------------------------- - - l_a = k_a - lrow = psi_bilinear_matrix_rows(l_a) - do i=1,n_doubles - do while (lrow < doubles(i)) - l_a = l_a+1 - lrow = psi_bilinear_matrix_rows(l_a) - enddo - call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, doubles(i)), N_int, hij) - v_0(l_a, 1:N_st) += hij * psi_bilinear_matrix_values(k_a,1:N_st) - v_0(k_a, 1:N_st) += hij * psi_bilinear_matrix_values(l_a,1:N_st) - enddo - - - - ! Get all single and double beta excitations - ! =========================================== - - spindet(1:N_int) = tmp_det(1:N_int,2) - - ! Loop inside the alpha row to gather all the connected betas - i=1 - l_b = k_b+1 - lrow = psi_bilinear_matrix_transp_rows(l_b) - do while ( (lrow == krow).and.(l_b <= N_det) ) - lcol = psi_bilinear_matrix_transp_columns(l_b) - buffer(1:N_int,i) = psi_det_beta_unique(1:N_int, lcol) - idx(i) = lcol - i=i+1 - l_b = l_b + 1 - lrow = psi_bilinear_matrix_transp_rows(l_b) - enddo - i = i-1 - - call get_all_spin_singles_and_doubles( & - buffer, idx, spindet, N_int, i, & - singles, doubles, n_singles, n_doubles ) - - ! Compute Hij for all beta singles - ! ---------------------------------- - - l_b = k_b - lcol = psi_bilinear_matrix_transp_columns(l_b) - tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, krow) - do i=1,n_singles - do while ( lcol < singles(i) ) - l_b = l_b+1 - lcol = psi_bilinear_matrix_transp_columns(l_b) - enddo - tmp_det2(1:N_int,2) = psi_det_beta_unique (1:N_int, lcol) - l_a = psi_bilinear_matrix_transp_order(l_b) - call i_H_j_mono_spin( tmp_det, tmp_det2, N_int, 2, hij) - v_0(l_a, 1:N_st) += hij * psi_bilinear_matrix_values(k_a,1:N_st) - v_0(k_a, 1:N_st) += hij * psi_bilinear_matrix_values(l_a,1:N_st) - enddo - - ! Compute Hij for all beta doubles - ! ---------------------------------- - - l_b = k_b - lcol = psi_bilinear_matrix_transp_columns(l_b) - do i=1,n_doubles - do while (lcol < doubles(i)) - l_b = l_b+1 - lcol = psi_bilinear_matrix_transp_columns(l_b) - enddo - l_a = psi_bilinear_matrix_transp_order(l_b) - call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, doubles(i)), N_int, hij) - v_0(l_a, 1:N_st) += hij * psi_bilinear_matrix_values(k_a,1:N_st) - v_0(k_a, 1:N_st) += hij * psi_bilinear_matrix_values(l_a,1:N_st) - enddo - - end do - - - ! Alpha/Beta double excitations - ! ============================= - - do i=1,N_det_beta_unique - idx0(i) = i - enddo - is_single_a(:) = .False. - - k_a=1 - do i=1,N_det_beta_unique - - ! Select a beta determinant - ! ------------------------- - - spindet(1:N_int) = psi_det_beta_unique(1:N_int, i) - tmp_det(1:N_int,2) = spindet(1:N_int) - - call get_all_spin_singles( & - psi_det_beta_unique, idx0, spindet, N_int, N_det_beta_unique, & - singles, n_singles ) - - do j=1,n_singles - is_single_a( singles(j) ) = .True. - enddo - - ! For all alpha.beta pairs with the selected beta - ! ----------------------------------------------- - - kcol = psi_bilinear_matrix_columns(k_a) - do while (kcol < i) - k_a = k_a+1 - if (k_a > N_det) exit - kcol = psi_bilinear_matrix_columns(k_a) - enddo - - do while (kcol == i) - - krow = psi_bilinear_matrix_rows(k_a) - tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow) - - ! Loop over all alpha.beta pairs with a single exc alpha - ! ------------------------------------------------------ - - l_a = k_a+1 - if (l_a > N_det) exit - lrow = psi_bilinear_matrix_rows(l_a) - lcol = psi_bilinear_matrix_columns(l_a) - - do while (lrow == krow) - - ! Loop over all alpha.beta pairs with a single exc alpha - ! ------------------------------------------------------ - if (is_single_a(lrow)) then - - tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int,lrow) - - ! Build list of singly excited beta - ! --------------------------------- - - m_b = psi_bilinear_matrix_order_reverse(l_a) - m_b = m_b+1 - j=1 - do while ( (mrow == lrow) ) - mcol = psi_bilinear_matrix_transp_columns(m_b) - buffer(1:N_int,j) = psi_det_beta_unique(1:N_int,mcol) - idx(j) = mcol - j = j+1 - m_b = m_b+1 - if (m_b <= N_det) exit - mrow = psi_bilinear_matrix_transp_rows(m_b) - enddo - j=j-1 - - call get_all_spin_singles( & - buffer, idx, tmp_det(1,2), N_int, j, & - doubles, n_doubles) - - ! Compute Hij for all doubles - ! --------------------------- - - m_b = psi_bilinear_matrix_order(l_a)+1 - mcol = psi_bilinear_matrix_transp_columns(m_b) - do j=1,n_doubles - tmp_det2(1:N_int,2) = psi_det_beta_unique(1:N_int, doubles(j) ) - call i_H_j_double_alpha_beta(tmp_det,tmp_det2,N_int,hij) - do while (mcol /= doubles(j)) - m_b = m_b+1 - if (m_b > N_det) exit - mcol = psi_bilinear_matrix_transp_columns(m_b) - enddo - m_a = psi_bilinear_matrix_order_reverse(m_b) -! v_0(m_a, 1:N_st) += hij * psi_bilinear_matrix_values(k_a,1:N_st) -! v_0(k_a, 1:N_st) += hij * psi_bilinear_matrix_values(m_a,1:N_st) - enddo - - endif - l_a = l_a+1 - if (l_a > N_det) exit - lrow = psi_bilinear_matrix_rows(l_a) - lcol = psi_bilinear_matrix_columns(l_a) - enddo - - k_b = k_b+1 - if (k_b > N_det) exit - kcol = psi_bilinear_matrix_transp_columns(k_b) - enddo - - do j=1,n_singles - is_single_a( singles(j) ) = .False. - enddo - - enddo - - -end - - -subroutine H_S2_u_0_nstates_test(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8) - use bitmasks - implicit none - integer, intent(in) :: N_st,n,Nint, sze_8 - integer(bit_kind), intent(in) :: keys_tmp(Nint,2,n) - double precision, intent(out) :: v_0(sze_8,N_st), s_0(sze_8,N_st) - double precision, intent(in) :: u_0(sze_8,N_st) - double precision, intent(in) :: H_jj(n), S2_jj(n) - - PROVIDE ref_bitmask_energy - - double precision, allocatable :: vt(:,:) - integer, allocatable :: idx(:) - integer :: i,j, jj - double precision :: hij - - do i=1,n - v_0(i,:) = H_jj(i) * u_0(i,:) - enddo - - allocate(idx(0:n), vt(N_st,n)) - Vt = 0.d0 - do i=2,n - idx(0) = i - call filter_connected(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx) - do jj=1,idx(0) - j = idx(jj) - double precision :: phase - integer :: degree - integer :: exc(0:2,2,2) - call get_excitation(keys_tmp(1,1,j),keys_tmp(1,1,i),exc,degree,phase,Nint) - if ((degree == 2).and.(exc(0,1,1)==1)) cycle -! if (exc(0,1,2) /= 0) cycle - call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij) - vt (:,i) = vt (:,i) + hij*u_0(j,:) - vt (:,j) = vt (:,j) + hij*u_0(i,:) - enddo - enddo - do i=1,n - v_0(i,:) = v_0(i,:) + vt(:,i) - enddo -end - diff --git a/src/Determinants/EZFIO.cfg b/src/Determinants/EZFIO.cfg index a9ecd806..0676649e 100644 --- a/src/Determinants/EZFIO.cfg +++ b/src/Determinants/EZFIO.cfg @@ -38,7 +38,7 @@ default: False type: logical doc: Force the wave function to be an eigenfunction of S^2 interface: ezfio,provider,ocaml -default: True +default: False [threshold_generators] type: Threshold @@ -119,9 +119,3 @@ doc: Maximum number of determinants for which the full H matrix is stored. Be ca interface: ezfio,provider,ocaml default: 90000 -[density_matrix_mo_disk] -type: double precision -doc: coefficient of the ith ao on the jth mo -interface: ezfio -size: (mo_basis.mo_tot_num,mo_basis.mo_tot_num) - diff --git a/src/Determinants/Fock_diag.irp.f b/src/Determinants/Fock_diag.irp.f index 01393fe1..a99bbcad 100644 --- a/src/Determinants/Fock_diag.irp.f +++ b/src/Determinants/Fock_diag.irp.f @@ -19,15 +19,6 @@ subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint) fock_diag_tmp = 0.d0 E0 = 0.d0 - if (Ne(1) /= elec_alpha_num) then - print *, 'Error in build_fock_tmp (alpha)', Ne(1), Ne(2) - stop -1 - endif - if (Ne(2) /= elec_beta_num) then - print *, 'Error in build_fock_tmp (beta)', Ne(1), Ne(2) - stop -1 - endif - ! Occupied MOs do ii=1,elec_alpha_num i = occ(ii,1) diff --git a/src/Determinants/H_apply.irp.f b/src/Determinants/H_apply.irp.f index 561f7e89..411fe703 100644 --- a/src/Determinants/H_apply.irp.f +++ b/src/Determinants/H_apply.irp.f @@ -195,7 +195,6 @@ subroutine copy_H_apply_buffer_to_wf !call remove_duplicates_in_psi_det(found_duplicates) end - subroutine remove_duplicates_in_psi_det(found_duplicates) implicit none logical, intent(out) :: found_duplicates @@ -271,81 +270,6 @@ subroutine remove_duplicates_in_psi_det(found_duplicates) deallocate (duplicate,bit_tmp) end -subroutine remove_duplicates_in_psi_det_new(found_duplicates) - implicit none - logical, intent(out) :: found_duplicates - BEGIN_DOC -! Removes duplicate determinants in the wave function. - END_DOC - integer :: i,j,k - integer(bit_kind), allocatable :: bit_tmp(:) - logical,allocatable :: duplicate(:) - - allocate (duplicate(N_det), bit_tmp(N_det)) - - do i=1,N_det - integer, external :: det_search_key - !$DIR FORCEINLINE - bit_tmp(i) = det_search_key(psi_det_sorted_bit(1,1,i),N_int) - duplicate(i) = .False. - enddo - - do i=1,N_det-1 - if (duplicate(i)) then - cycle - endif - j = i+1 - do while (bit_tmp(j)==bit_tmp(i)) - if (duplicate(j)) then - j += 1 - if (j > N_det) then - exit - else - cycle - endif - endif - duplicate(j) = .True. - do k=1,N_int - if ( (psi_det_sorted_bit(k,1,i) /= psi_det_sorted_bit(k,1,j) ) & - .or. (psi_det_sorted_bit(k,2,i) /= psi_det_sorted_bit(k,2,j) ) ) then - duplicate(j) = .False. - exit - endif - enddo - j += 1 - if (j > N_det) then - exit - endif - enddo - enddo - - found_duplicates = .False. - do i=1,N_det - if (duplicate(i)) then - found_duplicates = .True. - exit - endif - enddo - - if (found_duplicates) then - k=0 - do i=1,N_det - if (.not.duplicate(i)) then - k += 1 - psi_det(:,:,k) = psi_det_sorted_bit (:,:,i) - psi_coef(k,:) = psi_coef_sorted_bit(i,:) - else - psi_det(:,:,k) = 0_bit_kind - psi_coef(k,:) = 0.d0 - endif - enddo - N_det = k - call write_bool(output_determinants,found_duplicates,'Found duplicate determinants') - SOFT_TOUCH N_det psi_det psi_coef - endif - deallocate (duplicate,bit_tmp) -end - subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc) use bitmasks @@ -438,12 +362,12 @@ subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,t endif ! Activate if zmq_socket_push is a REQ - integer :: idummy - rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' - stop 'error' - endif +! integer :: idummy +! rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) +! if (rc /= 4) then +! print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' +! stop 'error' +! endif end subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n,task_id) @@ -509,11 +433,11 @@ subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n endif ! Activate if zmq_socket_pull is a REP - rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_pull, 0, 4, 0)' - stop 'error' - endif +! rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) +! if (rc /= 4) then +! print *, irp_here, 'f77_zmq_send( zmq_socket_pull, 0, 4, 0)' +! stop 'error' +! endif end diff --git a/src/Determinants/H_apply_nozmq.template.f b/src/Determinants/H_apply_nozmq.template.f index 5550d9d1..0c319fe3 100644 --- a/src/Determinants/H_apply_nozmq.template.f +++ b/src/Determinants/H_apply_nozmq.template.f @@ -17,7 +17,7 @@ subroutine $subroutine($params_main) double precision, allocatable :: fock_diag_tmp(:,:) $initialization - PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map !psi_det_generators psi_coef_generators + PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators nmax = mod( N_det_generators,nproc ) diff --git a/src/Determinants/H_apply_zmq.template.f b/src/Determinants/H_apply_zmq.template.f index 97f225b4..59544b79 100644 --- a/src/Determinants/H_apply_zmq.template.f +++ b/src/Determinants/H_apply_zmq.template.f @@ -20,7 +20,7 @@ subroutine $subroutine($params_main) double precision, allocatable :: fock_diag_tmp(:,:) $initialization -! PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators + PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators integer(ZMQ_PTR), external :: new_zmq_pair_socket integer(ZMQ_PTR) :: zmq_socket_pair @@ -38,7 +38,7 @@ subroutine $subroutine($params_main) do i_generator=1,N_det_generators $skip write(task,*) i_generator - call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) + call add_task_to_taskserver(zmq_to_qp_run_socket,task) enddo allocate ( pt2_generators(N_states,N_det_generators), & diff --git a/src/Determinants/density_matrix.irp.f b/src/Determinants/density_matrix.irp.f index 541cfcb4..118bbdf7 100644 --- a/src/Determinants/density_matrix.irp.f +++ b/src/Determinants/density_matrix.irp.f @@ -15,72 +15,6 @@ enddo END_PROVIDER - -subroutine save_density_matrix_mo - implicit none - double precision, allocatable :: dm(:,:) - allocate(dm(mo_tot_num,mo_tot_num)) - integer :: i,j - do i = 1, mo_tot_num - do j = 1, mo_tot_num - dm(i,j) = one_body_dm_mo_alpha_average(i,j) - enddo - enddo - call ezfio_set_determinants_density_matrix_mo_disk(dm) - -end - - BEGIN_PROVIDER [ double precision, one_body_dm_mo_spin_index, (mo_tot_num_align,mo_tot_num,N_states,2) ] - implicit none - integer :: i,j,ispin,istate - ispin = 1 - do istate = 1, N_states - do j = 1, mo_tot_num - do i = 1, mo_tot_num - one_body_dm_mo_spin_index(i,j,istate,ispin) = one_body_dm_mo_alpha(i,j,istate) - enddo - enddo - enddo - - ispin = 2 - do istate = 1, N_states - do j = 1, mo_tot_num - do i = 1, mo_tot_num - one_body_dm_mo_spin_index(i,j,istate,ispin) = one_body_dm_mo_beta(i,j,istate) - enddo - enddo - enddo - - END_PROVIDER - - - BEGIN_PROVIDER [ double precision, one_body_dm_dagger_mo_spin_index, (mo_tot_num_align,mo_tot_num,N_states,2) ] - implicit none - integer :: i,j,ispin,istate - ispin = 1 - do istate = 1, N_states - do j = 1, mo_tot_num - one_body_dm_dagger_mo_spin_index(j,j,istate,ispin) = 1 - one_body_dm_mo_alpha(j,j,istate) - do i = j+1, mo_tot_num - one_body_dm_dagger_mo_spin_index(i,j,istate,ispin) = -one_body_dm_mo_alpha(i,j,istate) - one_body_dm_dagger_mo_spin_index(j,i,istate,ispin) = -one_body_dm_mo_alpha(i,j,istate) - enddo - enddo - enddo - - ispin = 2 - do istate = 1, N_states - do j = 1, mo_tot_num - one_body_dm_dagger_mo_spin_index(j,j,istate,ispin) = 1 - one_body_dm_mo_beta(j,j,istate) - do i = j+1, mo_tot_num - one_body_dm_dagger_mo_spin_index(i,j,istate,ispin) = -one_body_dm_mo_beta(i,j,istate) - one_body_dm_dagger_mo_spin_index(j,i,istate,ispin) = -one_body_dm_mo_beta(i,j,istate) - enddo - enddo - enddo - - END_PROVIDER - BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha, (mo_tot_num_align,mo_tot_num,N_states) ] &BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta, (mo_tot_num_align,mo_tot_num,N_states) ] implicit none @@ -93,69 +27,52 @@ end double precision :: ck, cl, ckl double precision :: phase integer :: h1,h2,p1,p2,s1,s2, degree - integer(bit_kind) :: tmp_det(N_int,2), tmp_det2(N_int) - integer :: exc(0:2,2),n_occ(2) + integer :: exc(0:2,2,2),n_occ(2) double precision, allocatable :: tmp_a(:,:,:), tmp_b(:,:,:) - integer :: krow, kcol, lrow, lcol - - PROVIDE psi_det - - one_body_dm_mo_alpha = 0.d0 - one_body_dm_mo_beta = 0.d0 - !$OMP PARALLEL DEFAULT(NONE) & - !$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, & - !$OMP tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2)& - !$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num,& - !$OMP elec_beta_num,one_body_dm_mo_alpha,one_body_dm_mo_beta,N_det,mo_tot_num_align,& - !$OMP mo_tot_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns, & - !$OMP psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns, & - !$OMP psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique, & - !$OMP psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values) - allocate(tmp_a(mo_tot_num_align,mo_tot_num,N_states), tmp_b(mo_tot_num_align,mo_tot_num,N_states) ) - tmp_a = 0.d0 - tmp_b = 0.d0 - !$OMP DO SCHEDULE(guided) - do k=1,N_det - krow = psi_bilinear_matrix_rows(k) - kcol = psi_bilinear_matrix_columns(k) - tmp_det(:,1) = psi_det_alpha_unique(:,krow) - tmp_det(:,2) = psi_det_beta_unique (:,kcol) - call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int) - do m=1,N_states - ck = psi_bilinear_matrix_values(k,m)*psi_bilinear_matrix_values(k,m) - do l=1,elec_alpha_num - j = occ(l,1) - tmp_a(j,j,m) += ck - enddo - do l=1,elec_beta_num - j = occ(l,2) - tmp_b(j,j,m) += ck - enddo - enddo - - l = k+1 - lrow = psi_bilinear_matrix_rows(l) - lcol = psi_bilinear_matrix_columns(l) - ! Fix beta determinant, loop over alphas - do while ( lcol == kcol ) - tmp_det2(:) = psi_det_alpha_unique(:, lrow) - call get_excitation_degree_spin(tmp_det(1,1),tmp_det2,degree,N_int) - if (degree == 1) then - exc = 0 - call get_mono_excitation_spin(tmp_det(1,1),tmp_det2,exc,phase,N_int) - call decode_exc_spin(exc,h1,p1,h2,p2) - do m=1,N_states - ckl = psi_bilinear_matrix_values(k,m)*psi_bilinear_matrix_values(l,m) * phase - tmp_a(h1,p1,m) += ckl - tmp_a(p1,h1,m) += ckl - enddo - endif - l = l+1 - if (l>N_det) exit - lrow = psi_bilinear_matrix_rows(l) - lcol = psi_bilinear_matrix_columns(l) - enddo + one_body_dm_mo_alpha = 0.d0 + one_body_dm_mo_beta = 0.d0 + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, & + !$OMP tmp_a, tmp_b, n_occ)& + !$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num,& + !$OMP elec_beta_num,one_body_dm_mo_alpha,one_body_dm_mo_beta,N_det,mo_tot_num_align,& + !$OMP mo_tot_num) + allocate(tmp_a(mo_tot_num_align,mo_tot_num,N_states), tmp_b(mo_tot_num_align,mo_tot_num,N_states) ) + tmp_a = 0.d0 + tmp_b = 0.d0 + !$OMP DO SCHEDULE(dynamic) + do k=1,N_det + call bitstring_to_list_ab(psi_det(1,1,k), occ, n_occ, N_int) + do m=1,N_states + ck = psi_coef(k,m)*psi_coef(k,m) + do l=1,elec_alpha_num + j = occ(l,1) + tmp_a(j,j,m) += ck + enddo + do l=1,elec_beta_num + j = occ(l,2) + tmp_b(j,j,m) += ck + enddo + enddo + do l=1,k-1 + call get_excitation_degree(psi_det(1,1,k),psi_det(1,1,l),degree,N_int) + if (degree /= 1) then + cycle + endif + call get_mono_excitation(psi_det(1,1,k),psi_det(1,1,l),exc,phase,N_int) + call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) + do m=1,N_states + ckl = psi_coef(k,m) * psi_coef(l,m) * phase + if (s1==1) then + tmp_a(h1,p1,m) += ckl + tmp_a(p1,h1,m) += ckl + else + tmp_b(h1,p1,m) += ckl + tmp_b(p1,h1,m) += ckl + endif + enddo + enddo enddo !$OMP END DO NOWAIT !$OMP CRITICAL @@ -166,6 +83,7 @@ end !$OMP END CRITICAL deallocate(tmp_a,tmp_b) !$OMP END PARALLEL + END_PROVIDER BEGIN_PROVIDER [ double precision, one_body_single_double_dm_mo_alpha, (mo_tot_num_align,mo_tot_num) ] @@ -276,6 +194,7 @@ subroutine set_natural_mos double precision, allocatable :: tmp(:,:) label = "Natural" +! call mo_as_eigvectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,label,-1) call mo_as_svd_vectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,mo_tot_num,label) end @@ -351,74 +270,3 @@ END_PROVIDER END_PROVIDER - - BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha_old, (mo_tot_num_align,mo_tot_num,N_states) ] -&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_old, (mo_tot_num_align,mo_tot_num,N_states) ] - implicit none - BEGIN_DOC - ! Alpha and beta one-body density matrix for each state - END_DOC - - integer :: j,k,l,m - integer :: occ(N_int*bit_kind_size,2) - double precision :: ck, cl, ckl - double precision :: phase - integer :: h1,h2,p1,p2,s1,s2, degree - integer :: exc(0:2,2,2),n_occ(2) - double precision, allocatable :: tmp_a(:,:,:), tmp_b(:,:,:) - - one_body_dm_mo_alpha_old = 0.d0 - one_body_dm_mo_beta_old = 0.d0 - !$OMP PARALLEL DEFAULT(NONE) & - !$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, & - !$OMP tmp_a, tmp_b, n_occ)& - !$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num,& - !$OMP elec_beta_num,one_body_dm_mo_alpha_old,one_body_dm_mo_beta_old,N_det,mo_tot_num_align,& - !$OMP mo_tot_num) - allocate(tmp_a(mo_tot_num_align,mo_tot_num,N_states), tmp_b(mo_tot_num_align,mo_tot_num,N_states) ) - tmp_a = 0.d0 - tmp_b = 0.d0 - !$OMP DO SCHEDULE(dynamic) - do k=1,N_det - call bitstring_to_list_ab(psi_det(1,1,k), occ, n_occ, N_int) - do m=1,N_states - ck = psi_coef(k,m)*psi_coef(k,m) - do l=1,elec_alpha_num - j = occ(l,1) - tmp_a(j,j,m) += ck - enddo - do l=1,elec_beta_num - j = occ(l,2) - tmp_b(j,j,m) += ck - enddo - enddo - do l=1,k-1 - call get_excitation_degree(psi_det(1,1,k),psi_det(1,1,l),degree,N_int) - if (degree /= 1) then - cycle - endif - call get_mono_excitation(psi_det(1,1,k),psi_det(1,1,l),exc,phase,N_int) - call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) - do m=1,N_states - ckl = psi_coef(k,m) * psi_coef(l,m) * phase - if (s1==1) then - tmp_a(h1,p1,m) += ckl - tmp_a(p1,h1,m) += ckl - else - tmp_b(h1,p1,m) += ckl - tmp_b(p1,h1,m) += ckl - endif - enddo - enddo - enddo - !$OMP END DO NOWAIT - !$OMP CRITICAL - one_body_dm_mo_alpha_old(:,:,:) = one_body_dm_mo_alpha_old(:,:,:) + tmp_a(:,:,:) - !$OMP END CRITICAL - !$OMP CRITICAL - one_body_dm_mo_beta_old(:,:,:) = one_body_dm_mo_beta_old(:,:,:) + tmp_b(:,:,:) - !$OMP END CRITICAL - deallocate(tmp_a,tmp_b) - !$OMP END PARALLEL - -END_PROVIDER diff --git a/src/Determinants/determinants.irp.f b/src/Determinants/determinants.irp.f index 2644801e..bed3327d 100644 --- a/src/Determinants/determinants.irp.f +++ b/src/Determinants/determinants.irp.f @@ -23,7 +23,7 @@ BEGIN_PROVIDER [ integer, N_det ] ! Number of determinants in the wave function END_DOC logical :: exists - character*(64) :: label + character*64 :: label PROVIDE ezfio_filename PROVIDE nproc if (read_wf) then @@ -88,7 +88,7 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ] END_DOC integer :: i logical :: exists - character*(64) :: label + character*64 :: label psi_det = 0_bit_kind if (read_wf) then diff --git a/src/Determinants/diagonalize_restart_and_save_two_states.irp.f b/src/Determinants/diagonalize_restart_and_save_two_states.irp.f new file mode 100644 index 00000000..97fed531 --- /dev/null +++ b/src/Determinants/diagonalize_restart_and_save_two_states.irp.f @@ -0,0 +1,27 @@ +program diag_and_save + implicit none + read_wf = .True. + touch read_wf + call routine +end + +subroutine routine + implicit none + integer :: igood_state_1,igood_state_2 + double precision, allocatable :: psi_coef_tmp(:,:) + integer :: i + print*,'N_det = ',N_det +!call diagonalize_CI + write(*,*)'Which couple of states would you like to save ?' + read(5,*)igood_state_1,igood_state_2 + allocate(psi_coef_tmp(n_det,2)) + do i = 1, N_det + psi_coef_tmp(i,1) = psi_coef(i,igood_state_1) + psi_coef_tmp(i,2) = psi_coef(i,igood_state_2) + enddo + call save_wavefunction_general(N_det,2,psi_det,n_det,psi_coef_tmp) + deallocate(psi_coef_tmp) + + + +end diff --git a/src/Determinants/filter_connected.irp.f b/src/Determinants/filter_connected.irp.f index b76540f7..da333b1e 100644 --- a/src/Determinants/filter_connected.irp.f +++ b/src/Determinants/filter_connected.irp.f @@ -1,102 +1,4 @@ -subroutine filter_not_connected(key1,key2,Nint,sze,idx) - use bitmasks - implicit none - BEGIN_DOC - ! Returns the array idx which contains the index of the - ! - ! determinants in the array key1 that DO NOT interact - ! - ! via the H operator with key2. - ! - ! idx(0) is the number of determinants that DO NOT interact with key1 - END_DOC - integer, intent(in) :: Nint, sze - integer(bit_kind), intent(in) :: key1(Nint,2,sze) - integer(bit_kind), intent(in) :: key2(Nint,2) - integer, intent(out) :: idx(0:sze) - - integer :: i,j,l - integer :: degree_x2 - - - ASSERT (Nint > 0) - ASSERT (sze >= 0) - - l=1 - - if (Nint==1) then - - !DIR$ LOOP COUNT (1000) - do i=1,sze - degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1))) & - + popcnt( xor( key1(1,2,i), key2(1,2))) - if (degree_x2 > 4) then - idx(l) = i - l = l+1 - else - cycle - endif - enddo - - else if (Nint==2) then - - !DIR$ LOOP COUNT (1000) - do i=1,sze - degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & - popcnt(xor( key1(2,1,i), key2(2,1))) + & - popcnt(xor( key1(1,2,i), key2(1,2))) + & - popcnt(xor( key1(2,2,i), key2(2,2))) - if (degree_x2 > 4) then - idx(l) = i - l = l+1 - else - cycle - endif - enddo - - else if (Nint==3) then - - !DIR$ LOOP COUNT (1000) - do i=1,sze - degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & - popcnt(xor( key1(1,2,i), key2(1,2))) + & - popcnt(xor( key1(2,1,i), key2(2,1))) + & - popcnt(xor( key1(2,2,i), key2(2,2))) + & - popcnt(xor( key1(3,1,i), key2(3,1))) + & - popcnt(xor( key1(3,2,i), key2(3,2))) - if (degree_x2 > 4) then - idx(l) = i - l = l+1 - else - cycle - endif - enddo - - else - - !DIR$ LOOP COUNT (1000) - do i=1,sze - degree_x2 = 0 - !DEC$ LOOP COUNT MIN(4) - do j=1,Nint - degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +& - popcnt(xor( key1(j,2,i), key2(j,2))) - if (degree_x2 > 4) then - idx(l) = i - l = l+1 - endif - enddo - if (degree_x2 <= 5) then - exit - endif - enddo - - endif - idx(0) = l-1 -end - - subroutine filter_connected(key1,key2,Nint,sze,idx) use bitmasks implicit none diff --git a/src/Determinants/occ_pattern.irp.f b/src/Determinants/occ_pattern.irp.f index 38460f87..42bca8eb 100644 --- a/src/Determinants/occ_pattern.irp.f +++ b/src/Determinants/occ_pattern.irp.f @@ -36,7 +36,7 @@ subroutine occ_pattern_to_dets_size(o,sze,n_alpha,Nint) amax -= popcnt( o(k,2) ) enddo sze = int( min(binom_func(bmax, amax), 1.d8) ) - sze = 2*sze*sze + 16 + sze = sze*sze end @@ -246,22 +246,14 @@ subroutine make_s2_eigenfunction integer :: i,j,k integer :: smax, s integer(bit_kind), allocatable :: d(:,:,:), det_buffer(:,:,:) - integer :: N_det_new, ithread, omp_get_thread_num + integer :: N_det_new integer, parameter :: bufsze = 1000 logical, external :: is_in_wavefunction - call write_int(6,N_occ_pattern,'Number of occupation patterns') - - !$OMP PARALLEL DEFAULT(NONE) & - !$OMP SHARED(N_occ_pattern, psi_occ_pattern, elec_alpha_num,N_int) & - !$OMP PRIVATE(s,ithread, d, det_buffer, smax, N_det_new,i,j,k) + allocate (d(N_int,2,1), det_buffer(N_int,2,bufsze) ) + smax = 1 N_det_new = 0 - call occ_pattern_to_dets_size(psi_occ_pattern(1,1,1),s,elec_alpha_num,N_int) - allocate (d(N_int,2,s), det_buffer(N_int,2,bufsze) ) - smax = s - ithread=0 - !$ ithread = omp_get_thread_num() - !$OMP DO + do i=1,N_occ_pattern call occ_pattern_to_dets_size(psi_occ_pattern(1,1,i),s,elec_alpha_num,N_int) s += 1 @@ -278,26 +270,40 @@ subroutine make_s2_eigenfunction det_buffer(k,1,N_det_new) = d(k,1,j) det_buffer(k,2,N_det_new) = d(k,2,j) enddo +! integer :: ne(2) +! ne(:) = 0 +! do k=1,N_int +! ne(1) += popcnt(d(k,1,j)) +! ne(2) += popcnt(d(k,2,j)) +! enddo +! if (ne(1) /= elec_alpha_num) then +! call debug_det(d(1,1,j),N_int) +! stop "ALPHA" +! endif +! if (ne(2) /= elec_beta_num) then +! call debug_det(d(1,1,j),N_int) +! stop "BETA" +! endif if (N_det_new == bufsze) then - call fill_H_apply_buffer_no_selection(bufsze,det_buffer,N_int,ithread) + call fill_H_apply_buffer_no_selection(bufsze,det_buffer,N_int,0) N_det_new = 0 endif endif enddo enddo - !$OMP END DO NOWAIT if (N_det_new > 0) then - call fill_H_apply_buffer_no_selection(N_det_new,det_buffer,N_int,ithread) + call fill_H_apply_buffer_no_selection(N_det_new,det_buffer,N_int,0) +! call fill_H_apply_buffer_no_selection_first_order_coef(N_det_new,det_buffer,N_int,0) endif - !$OMP BARRIER + deallocate(d,det_buffer) - !$OMP END PARALLEL call copy_H_apply_buffer_to_wf SOFT_TOUCH N_det psi_coef psi_det print *, 'Added determinants for S^2' - call write_time(6) +! logical :: found +! call remove_duplicates_in_psi_det(found) end diff --git a/src/Determinants/print_wf.irp.f b/src/Determinants/print_wf.irp.f index 2120a512..af109e2d 100644 --- a/src/Determinants/print_wf.irp.f +++ b/src/Determinants/print_wf.irp.f @@ -28,7 +28,7 @@ subroutine routine if(degree == 0)then print*,'Reference determinant ' else - call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hij) + call i_H_j(psi_det(1,1,i),psi_det(1,1,1),N_int,hij) call get_excitation(psi_det(1,1,1),psi_det(1,1,i),exc,degree,phase,N_int) call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) print*,'phase = ',phase @@ -40,20 +40,21 @@ subroutine routine else norm_mono_b += dabs(psi_coef(i,1)/psi_coef(1,1)) endif -! print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,list_act(1),list_act(1),p1,mo_integrals_map) + print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,list_act(1),list_act(1),p1,mo_integrals_map) double precision :: hmono,hdouble call i_H_j_verbose(psi_det(1,1,1),psi_det(1,1,i),N_int,hij,hmono,hdouble) print*,'hmono = ',hmono print*,'hdouble = ',hdouble print*,'hmono+hdouble = ',hmono+hdouble print*,'hij = ',hij - else if (degree == 2)then + else print*,'s1',s1 print*,'h1,p1 = ',h1,p1 print*,'s2',s2 print*,'h2,p2 = ',h2,p2 -! print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map) + print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map) endif + print*,' = ',hij endif print*,'amplitude = ',psi_coef(i,1)/psi_coef(1,1) diff --git a/src/Determinants/s2.irp.f b/src/Determinants/s2.irp.f index a6e69fb5..7e62befb 100644 --- a/src/Determinants/s2.irp.f +++ b/src/Determinants/s2.irp.f @@ -223,12 +223,13 @@ subroutine S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8) enddo !$OMP END DO NOWAIT + !$OMP CRITICAL do istate=1,N_st do i=n,1,-1 - !$OMP ATOMIC v_0(i,istate) = v_0(i,istate) + vt(i,istate) enddo enddo + !$OMP END CRITICAL deallocate(vt) !$OMP END PARALLEL @@ -252,8 +253,8 @@ end subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nstates) implicit none use bitmasks - integer, intent(in) :: n,nmax_coefs,nmax_keys,nstates integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax_keys) + integer, intent(in) :: n,nmax_coefs,nmax_keys,nstates double precision, intent(in) :: psi_coefs_tmp(nmax_coefs,nstates) double precision, intent(out) :: s2(nstates,nstates) double precision :: s2_tmp,accu @@ -344,7 +345,7 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,u_0,n,nmax_keys,nmax_coefs,nsta print*,'S^2 matrix in the basis of the states considered' do i = 1, nstates - write(*,'(100(F5.2,1X))')s2(i,:) + write(*,'(100(F5.2,X))')s2(i,:) enddo double precision :: accu_precision_diag,accu_precision_of_diag @@ -370,7 +371,7 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,u_0,n,nmax_keys,nmax_coefs,nsta print*,'Modified S^2 matrix that will be diagonalized' do i = 1, nstates - write(*,'(10(F5.2,1X))')s2(i,:) + write(*,'(10(F5.2,X))')s2(i,:) s2(i,i) = s2(i,i) enddo diff --git a/src/Determinants/slater_rules.irp.f b/src/Determinants/slater_rules.irp.f index f4af1b60..789dc93c 100644 --- a/src/Determinants/slater_rules.irp.f +++ b/src/Determinants/slater_rules.irp.f @@ -1,59 +1,32 @@ subroutine get_excitation_degree(key1,key2,degree,Nint) use bitmasks - include 'Utils/constants.include.F' implicit none BEGIN_DOC ! Returns the excitation degree between two determinants END_DOC integer, intent(in) :: Nint - integer(bit_kind), intent(in) :: key1(Nint*2) - integer(bit_kind), intent(in) :: key2(Nint*2) + integer(bit_kind), intent(in) :: key1(Nint,2) + integer(bit_kind), intent(in) :: key2(Nint,2) integer, intent(out) :: degree - integer(bit_kind) :: xorvec(2*N_int_max) integer :: l ASSERT (Nint > 0) - select case (Nint) - - case (1) - xorvec(1) = xor( key1(1), key2(1)) - xorvec(2) = xor( key1(2), key2(2)) - degree = sum(popcnt(xorvec(1:2))) - - case (2) - xorvec(1) = xor( key1(1), key2(1)) - xorvec(2) = xor( key1(2), key2(2)) - xorvec(3) = xor( key1(3), key2(3)) - xorvec(4) = xor( key1(4), key2(4)) - degree = sum(popcnt(xorvec(1:4))) - - case (3) - do l=1,6 - xorvec(l) = xor( key1(l), key2(l)) - enddo - degree = sum(popcnt(xorvec(1:6))) - - case (4) - do l=1,8 - xorvec(l) = xor( key1(l), key2(l)) - enddo - degree = sum(popcnt(xorvec(1:8))) - - case default - do l=1,ishft(Nint,1) - xorvec(l) = xor( key1(l), key2(l)) - enddo - degree = sum(popcnt(xorvec(1:l))) - - end select - + degree = popcnt(xor( key1(1,1), key2(1,1))) + & + popcnt(xor( key1(1,2), key2(1,2))) + !DIR$ NOUNROLL + do l=2,Nint + degree = degree+ popcnt(xor( key1(l,1), key2(l,1))) + & + popcnt(xor( key1(l,2), key2(l,2))) + enddo + ASSERT (degree >= 0) degree = ishft(degree,-1) end + subroutine get_excitation(det1,det2,exc,degree,phase,Nint) use bitmasks implicit none @@ -166,6 +139,72 @@ subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) end +subroutine decode_exc_int2(exc,degree,h1,p1,h2,p2,s1,s2) + use bitmasks + implicit none + BEGIN_DOC + ! Decodes the exc arrays returned by get_excitation. + ! h1,h2 : Holes + ! p1,p2 : Particles + ! s1,s2 : Spins (1:alpha, 2:beta) + ! degree : Degree of excitation + END_DOC + integer, intent(in) :: exc(0:2,2,2),degree + integer*2, intent(out) :: h1,h2,p1,p2,s1,s2 + ASSERT (degree > 0) + ASSERT (degree < 3) + + select case(degree) + case(2) + if (exc(0,1,1) == 2) then + h1 = exc(1,1,1) + h2 = exc(2,1,1) + p1 = exc(1,2,1) + p2 = exc(2,2,1) + s1 = 1 + s2 = 1 + else if (exc(0,1,2) == 2) then + h1 = exc(1,1,2) + h2 = exc(2,1,2) + p1 = exc(1,2,2) + p2 = exc(2,2,2) + s1 = 2 + s2 = 2 + else + h1 = exc(1,1,1) + h2 = exc(1,1,2) + p1 = exc(1,2,1) + p2 = exc(1,2,2) + s1 = 1 + s2 = 2 + endif + case(1) + if (exc(0,1,1) == 1) then + h1 = exc(1,1,1) + h2 = 0 + p1 = exc(1,2,1) + p2 = 0 + s1 = 1 + s2 = 0 + else + h1 = exc(1,1,2) + h2 = 0 + p1 = exc(1,2,2) + p2 = 0 + s1 = 2 + s2 = 0 + endif + case(0) + h1 = 0 + p1 = 0 + h2 = 0 + p2 = 0 + s1 = 0 + s2 = 0 + end select +end + + subroutine get_double_excitation(det1,det2,exc,phase,Nint) use bitmasks implicit none @@ -886,29 +925,22 @@ subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullLis N_miniList = 0 - integer :: e_ab - e_ab = n_a+n_b do i=1,N_fullList - e_a = e_ab - popcnt(iand(fullList(1, 1, i), key_mask(1, 1))) & - - popcnt(iand(fullList(1, 2, i), key_mask(1, 2))) + e_a = n_a - popcnt(iand(fullList(1, 1, i), key_mask(1, 1))) + e_b = n_b - popcnt(iand(fullList(1, 2, i), key_mask(1, 2))) do ni=2,nint - e_a = e_a - popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1))) & - - popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2))) + e_a -= popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1))) + e_b -= popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2))) end do - if(e_a > 2) then - cycle - endif - - N_miniList = N_miniList + 1 - miniList(1,1,N_miniList) = fullList(1,1,i) - miniList(1,2,N_miniList) = fullList(1,2,i) - do ni=2,Nint - miniList(ni,1,N_miniList) = fullList(ni,1,i) - miniList(ni,2,N_miniList) = fullList(ni,2,i) - enddo - idx_miniList(N_miniList) = i - + if(e_a + e_b <= 2) then + N_miniList = N_miniList + 1 + do ni=1,Nint + miniList(ni,1,N_miniList) = fullList(ni,1,i) + miniList(ni,2,N_miniList) = fullList(ni,2,i) + enddo + idx_miniList(N_miniList) = i + end if end do end subroutine @@ -1009,15 +1041,13 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array) double precision :: phase integer :: exc(0:2,2,2) double precision :: hij - integer, allocatable :: idx(:) + integer :: idx(0:Ndet) ASSERT (Nint > 0) ASSERT (N_int == Nint) ASSERT (Nstate > 0) ASSERT (Ndet > 0) ASSERT (Ndet_max >= Ndet) - allocate(idx(0:Ndet)) - i_H_psi_array = 0.d0 call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx) @@ -1059,7 +1089,7 @@ subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max, double precision :: phase integer :: exc(0:2,2,2) double precision :: hij - integer, allocatable :: idx(:) + integer :: idx(0:Ndet) BEGIN_DOC ! Computes = \sum_J c_J . ! @@ -1072,7 +1102,6 @@ subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max, ASSERT (Nstate > 0) ASSERT (Ndet > 0) ASSERT (Ndet_max >= Ndet) - allocate(idx(0:Ndet)) i_H_psi_array = 0.d0 call filter_connected_i_H_psi0(keys,key,Nint,N_minilist,idx) @@ -1119,8 +1148,7 @@ subroutine i_H_psi_sec_ord(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array double precision :: phase integer :: exc(0:2,2,2) double precision :: hij - integer,allocatable :: idx(:) - integer :: n_interact + integer :: idx(0:Ndet),n_interact BEGIN_DOC ! for the various Nstates END_DOC @@ -1130,7 +1158,6 @@ subroutine i_H_psi_sec_ord(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array ASSERT (Nstate > 0) ASSERT (Ndet > 0) ASSERT (Ndet_max >= Ndet) - allocate(idx(0:Ndet)) i_H_psi_array = 0.d0 call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx) n_interact = 0 @@ -1180,7 +1207,7 @@ subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx double precision :: phase integer :: exc(0:2,2,2) double precision :: hij - integer,allocatable :: idx(:) + integer :: idx(0:Ndet) ASSERT (Nint > 0) ASSERT (N_int == Nint) @@ -1188,7 +1215,6 @@ subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx ASSERT (Ndet > 0) ASSERT (Ndet_max >= Ndet) i_H_psi_array = 0.d0 - allocate(idx(0:Ndet)) call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat) do ii=1,idx(0) i = idx(ii) @@ -1228,7 +1254,7 @@ subroutine i_H_psi_SC2_verbose(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_a double precision :: phase integer :: exc(0:2,2,2) double precision :: hij - integer,allocatable :: idx(:) + integer :: idx(0:Ndet) ASSERT (Nint > 0) ASSERT (N_int == Nint) @@ -1236,7 +1262,6 @@ subroutine i_H_psi_SC2_verbose(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_a ASSERT (Ndet > 0) ASSERT (Ndet_max >= Ndet) i_H_psi_array = 0.d0 - allocate(idx(0:Ndet)) call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat) print*,'--------' do ii=1,idx(0) @@ -2115,8 +2140,8 @@ end subroutine get_phase(key1,key2,phase,Nint) use bitmasks implicit none - integer, intent(in) :: Nint integer(bit_kind), intent(in) :: key1(Nint,2), key2(Nint,2) + integer, intent(in) :: Nint double precision, intent(out) :: phase BEGIN_DOC ! Returns the phase between key1 and key2 @@ -2143,27 +2168,9 @@ subroutine H_u_0_stored(v_0,u_0,hmatrix,sze) double precision, intent(in) :: u_0(sze) v_0 = 0.d0 call matrix_vector_product(u_0,v_0,hmatrix,sze,sze) -end -subroutine H_s2_u_0_stored(v_0,u_0,hmatrix,s2matrix,sze) - use bitmasks - implicit none - BEGIN_DOC - ! Computes v_0 = H|u_0> - ! - ! n : number of determinants - ! - ! uses the big_matrix_stored array - END_DOC - integer, intent(in) :: sze - double precision, intent(in) :: hmatrix(sze,sze),s2matrix(sze,sze) - double precision, intent(out) :: v_0(sze) - double precision, intent(in) :: u_0(sze) - v_0 = 0.d0 - call matrix_vector_product(u_0,v_0,hmatrix,sze,sze) end - subroutine u_0_H_u_0_stored(e_0,u_0,hmatrix,sze) use bitmasks implicit none @@ -2185,423 +2192,3 @@ subroutine u_0_H_u_0_stored(e_0,u_0,hmatrix,sze) call matrix_vector_product(u_0,v_0,hmatrix,sze,sze) e_0 = u_dot_v(v_0,u_0,sze) end - - - -! Spin-determinant routines -! ------------------------- - -subroutine get_excitation_degree_spin(key1,key2,degree,Nint) - use bitmasks - include 'Utils/constants.include.F' - implicit none - BEGIN_DOC - ! Returns the excitation degree between two determinants - END_DOC - integer, intent(in) :: Nint - integer(bit_kind), intent(in) :: key1(Nint) - integer(bit_kind), intent(in) :: key2(Nint) - integer, intent(out) :: degree - - integer(bit_kind) :: xorvec(N_int_max) - integer :: l - - ASSERT (Nint > 0) - - select case (Nint) - - case (1) - xorvec(1) = xor( key1(1), key2(1)) - degree = popcnt(xorvec(1)) - - case (2) - xorvec(1) = xor( key1(1), key2(1)) - xorvec(2) = xor( key1(2), key2(2)) - degree = popcnt(xorvec(1))+popcnt(xorvec(2)) - - case (3) - xorvec(1) = xor( key1(1), key2(1)) - xorvec(2) = xor( key1(2), key2(2)) - xorvec(3) = xor( key1(3), key2(3)) - degree = sum(popcnt(xorvec(1:3))) - - case (4) - xorvec(1) = xor( key1(1), key2(1)) - xorvec(2) = xor( key1(2), key2(2)) - xorvec(3) = xor( key1(3), key2(3)) - xorvec(4) = xor( key1(4), key2(4)) - degree = sum(popcnt(xorvec(1:4))) - - case default - do l=1,N_int - xorvec(l) = xor( key1(l), key2(l)) - enddo - degree = sum(popcnt(xorvec(1:Nint))) - - end select - - degree = ishft(degree,-1) - -end - - -subroutine get_excitation_spin(det1,det2,exc,degree,phase,Nint) - use bitmasks - implicit none - BEGIN_DOC - ! Returns the excitation operators between two determinants and the phase - END_DOC - integer, intent(in) :: Nint - integer(bit_kind), intent(in) :: det1(Nint) - integer(bit_kind), intent(in) :: det2(Nint) - integer, intent(out) :: exc(0:2,2) - integer, intent(out) :: degree - double precision, intent(out) :: phase - ! exc(number,hole/particle) - ! ex : - ! exc(0,1) = number of holes - ! exc(0,2) = number of particles - ! exc(1,2) = first particle - ! exc(1,1) = first hole - - ASSERT (Nint > 0) - - !DIR$ FORCEINLINE - call get_excitation_degree_spin(det1,det2,degree,Nint) - select case (degree) - - case (3:) - degree = -1 - return - - case (2) - call get_double_excitation_spin(det1,det2,exc,phase,Nint) - return - - case (1) - call get_mono_excitation_spin(det1,det2,exc,phase,Nint) - return - - case(0) - return - - end select -end - -subroutine decode_exc_spin(exc,h1,p1,h2,p2) - use bitmasks - implicit none - BEGIN_DOC - ! Decodes the exc arrays returned by get_excitation. - ! h1,h2 : Holes - ! p1,p2 : Particles - END_DOC - integer, intent(in) :: exc(0:2,2) - integer, intent(out) :: h1,h2,p1,p2 - - select case (exc(0,1)) - case(2) - h1 = exc(1,1) - h2 = exc(2,1) - p1 = exc(1,2) - p2 = exc(2,2) - case(1) - h1 = exc(1,1) - h2 = 0 - p1 = exc(1,2) - p2 = 0 - case default - h1 = 0 - p1 = 0 - h2 = 0 - p2 = 0 - end select -end - - -subroutine get_double_excitation_spin(det1,det2,exc,phase,Nint) - use bitmasks - implicit none - BEGIN_DOC - ! Returns the two excitation operators between two doubly excited spin-determinants - ! and the phase - END_DOC - integer, intent(in) :: Nint - integer(bit_kind), intent(in) :: det1(Nint) - integer(bit_kind), intent(in) :: det2(Nint) - integer, intent(out) :: exc(0:2,2) - double precision, intent(out) :: phase - integer :: tz - integer :: l, idx_hole, idx_particle, ishift - integer :: nperm - integer :: i,j,k,m,n - integer :: high, low - integer :: a,b,c,d - integer(bit_kind) :: hole, particle, tmp - double precision, parameter :: phase_dble(0:1) = (/ 1.d0, -1.d0 /) - - ASSERT (Nint > 0) - nperm = 0 - exc(0,1) = 0 - exc(0,2) = 0 - - idx_particle = 0 - idx_hole = 0 - ishift = 1-bit_kind_size - do l=1,Nint - ishift = ishift + bit_kind_size - if (det1(l) == det2(l)) then - cycle - endif - tmp = xor( det1(l), det2(l) ) - particle = iand(tmp, det2(l)) - hole = iand(tmp, det1(l)) - do while (particle /= 0_bit_kind) - tz = trailz(particle) - idx_particle = idx_particle + 1 - exc(0,2) = exc(0,2) + 1 - exc(idx_particle,2) = tz+ishift - particle = iand(particle,particle-1_bit_kind) - enddo - if (iand(exc(0,1),exc(0,2))==2) then ! exc(0,1)==2 or exc(0,2)==2 - exit - endif - do while (hole /= 0_bit_kind) - tz = trailz(hole) - idx_hole = idx_hole + 1 - exc(0,1) = exc(0,1) + 1 - exc(idx_hole,1) = tz+ishift - hole = iand(hole,hole-1_bit_kind) - enddo - if (iand(exc(0,1),exc(0,2))==2) then ! exc(0,1)==2 or exc(0,2)==2 - exit - endif - enddo - - select case (exc(0,1)) - - case(1) - low = min(exc(1,1), exc(1,2)) - high = max(exc(1,1), exc(1,2)) - - ASSERT (low > 0) - j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint) - n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size) - ASSERT (high > 0) - k = ishft(high-1,-bit_kind_shift)+1 - m = iand(high-1,bit_kind_size-1)+1 - - if (j==k) then - nperm = nperm + popcnt(iand(det1(j), & - iand( ibset(0_bit_kind,m-1)-1_bit_kind, & - ibclr(-1_bit_kind,n)+1_bit_kind ) )) - else - nperm = nperm + popcnt(iand(det1(k), & - ibset(0_bit_kind,m-1)-1_bit_kind)) - if (n < bit_kind_size) then - nperm = nperm + popcnt(iand(det1(j), ibclr(-1_bit_kind,n) +1_bit_kind)) - endif - do i=j+1,k-1 - nperm = nperm + popcnt(det1(i)) - end do - endif - - case (2) - - do i=1,2 - low = min(exc(i,1), exc(i,2)) - high = max(exc(i,1), exc(i,2)) - - ASSERT (low > 0) - j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint) - n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size) - ASSERT (high > 0) - k = ishft(high-1,-bit_kind_shift)+1 - m = iand(high-1,bit_kind_size-1)+1 - - if (j==k) then - nperm = nperm + popcnt(iand(det1(j), & - iand( ibset(0_bit_kind,m-1)-1_bit_kind, & - ibclr(-1_bit_kind,n)+1_bit_kind ) )) - else - nperm = nperm + popcnt(iand(det1(k), & - ibset(0_bit_kind,m-1)-1_bit_kind)) - if (n < bit_kind_size) then - nperm = nperm + popcnt(iand(det1(j), ibclr(-1_bit_kind,n) +1_bit_kind)) - endif - do l=j+1,k-1 - nperm = nperm + popcnt(det1(l)) - end do - endif - - enddo - - a = min(exc(1,1), exc(1,2)) - b = max(exc(1,1), exc(1,2)) - c = min(exc(2,1), exc(2,2)) - d = max(exc(2,1), exc(2,2)) - if (c>a .and. cb) then - nperm = nperm + 1 - endif - end select - - phase = phase_dble(iand(nperm,1)) - -end - -subroutine get_mono_excitation_spin(det1,det2,exc,phase,Nint) - use bitmasks - implicit none - BEGIN_DOC - ! Returns the excitation operator between two singly excited determinants and the phase - END_DOC - integer, intent(in) :: Nint - integer(bit_kind), intent(in) :: det1(Nint) - integer(bit_kind), intent(in) :: det2(Nint) - integer, intent(out) :: exc(0:2,2) - double precision, intent(out) :: phase - integer :: tz - integer :: l, idx_hole, idx_particle, ishift - integer :: nperm - integer :: i,j,k,m,n - integer :: high, low - integer :: a,b,c,d - integer(bit_kind) :: hole, particle, tmp - double precision, parameter :: phase_dble(0:1) = (/ 1.d0, -1.d0 /) - - ASSERT (Nint > 0) - nperm = 0 - exc(0,1) = 0 - exc(0,2) = 0 - - ishift = 1-bit_kind_size - do l=1,Nint - ishift = ishift + bit_kind_size - if (det1(l) == det2(l)) then - cycle - endif - tmp = xor( det1(l), det2(l) ) - particle = iand(tmp, det2(l)) - hole = iand(tmp, det1(l)) - if (particle /= 0_bit_kind) then - tz = trailz(particle) - exc(0,2) = 1 - exc(1,2) = tz+ishift - endif - if (hole /= 0_bit_kind) then - tz = trailz(hole) - exc(0,1) = 1 - exc(1,1) = tz+ishift - endif - - if ( iand(exc(0,1),exc(0,2)) /= 1) then ! exc(0,1)/=1 and exc(0,2) /= 1 - cycle - endif - - low = min(exc(1,1),exc(1,2)) - high = max(exc(1,1),exc(1,2)) - - ASSERT (low > 0) - j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint) - n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size) - ASSERT (high > 0) - k = ishft(high-1,-bit_kind_shift)+1 - m = iand(high-1,bit_kind_size-1)+1 - if (j==k) then - nperm = popcnt(iand(det1(j), & - iand(ibset(0_bit_kind,m-1)-1_bit_kind,ibclr(-1_bit_kind,n)+1_bit_kind))) - else - nperm = nperm + popcnt(iand(det1(k),ibset(0_bit_kind,m-1)-1_bit_kind)) - if (n < bit_kind_size) then - nperm = nperm + popcnt(iand(det1(j),ibclr(-1_bit_kind,n)+1_bit_kind)) - endif - do i=j+1,k-1 - nperm = nperm + popcnt(det1(i)) - end do - endif - phase = phase_dble(iand(nperm,1)) - return - - enddo -end - -subroutine i_H_j_mono_spin(key_i,key_j,Nint,spin,hij) - use bitmasks - implicit none - BEGIN_DOC - ! Returns where i and j are determinants differing by a single excitation - END_DOC - integer, intent(in) :: Nint, spin - integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) - double precision, intent(out) :: hij - - integer :: exc(0:2,2) - double precision :: phase - - PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map - - call get_mono_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint) - call get_mono_excitation_from_fock(key_i,key_j,exc(1,2),exc(1,1),spin,phase,hij) -end - -subroutine i_H_j_double_spin(key_i,key_j,Nint,hij) - use bitmasks - implicit none - BEGIN_DOC - ! Returns where i and j are determinants differing by a same-spin double excitation - END_DOC - integer, intent(in) :: Nint - integer(bit_kind), intent(in) :: key_i(Nint), key_j(Nint) - double precision, intent(out) :: hij - - integer :: exc(0:2,2) - double precision :: phase - double precision, external :: get_mo_bielec_integral - - PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map - - call get_double_excitation_spin(key_i,key_j,exc,phase,Nint) - hij = phase*(get_mo_bielec_integral( & - exc(1,1), & - exc(2,1), & - exc(1,2), & - exc(2,2), mo_integrals_map) - & - get_mo_bielec_integral( & - exc(1,1), & - exc(2,1), & - exc(2,2), & - exc(1,2), mo_integrals_map) ) -end - -subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij) - use bitmasks - implicit none - BEGIN_DOC - ! Returns where i and j are determinants differing by an opposite-spin double excitation - END_DOC - integer, intent(in) :: Nint - integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) - double precision, intent(out) :: hij - - integer :: exc(0:2,2,2) - double precision :: phase - double precision, external :: get_mo_bielec_integral - - PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map - - call get_mono_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint) - call get_mono_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase,Nint) - if (exc(1,1,1) == exc(1,2,2)) then - hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1)) - else if (exc(1,2,1) == exc(1,1,2)) then - hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2)) - else - hij = phase*get_mo_bielec_integral( & - exc(1,1,1), & - exc(1,1,2), & - exc(1,2,1), & - exc(1,2,2) ,mo_integrals_map) - endif -end - - diff --git a/src/Determinants/spindeterminants.irp.f b/src/Determinants/spindeterminants.irp.f index 4bb35979..2eec0dea 100644 --- a/src/Determinants/spindeterminants.irp.f +++ b/src/Determinants/spindeterminants.irp.f @@ -386,30 +386,26 @@ END_PROVIDER !==============================================================================! BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_values, (N_det,N_states) ] -&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_rows , (N_det) ] +&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_rows, (N_det) ] &BEGIN_PROVIDER [ integer, psi_bilinear_matrix_columns, (N_det) ] -&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order , (N_det) ] use bitmasks implicit none BEGIN_DOC ! Sparse coefficient matrix if the wave function is expressed in a bilinear form : ! D_a^t C D_b -! -! Rows are alpha determinants and columns are beta. -! -! Order refers to psi_det END_DOC integer :: i,j,k, l integer(bit_kind) :: tmp_det(N_int,2) + integer :: idx integer, external :: get_index_in_psi_det_sorted_bit PROVIDE psi_coef_sorted_bit - integer, allocatable :: to_sort(:) + integer, allocatable :: iorder(:), to_sort(:) integer, external :: get_index_in_psi_det_alpha_unique integer, external :: get_index_in_psi_det_beta_unique - allocate(to_sort(N_det)) + allocate(iorder(N_det), to_sort(N_det)) do k=1,N_det i = get_index_in_psi_det_alpha_unique(psi_det(1,1,k),N_int) j = get_index_in_psi_det_beta_unique (psi_det(1,2,k),N_int) @@ -420,67 +416,15 @@ BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_values, (N_det,N_states) psi_bilinear_matrix_rows(k) = i psi_bilinear_matrix_columns(k) = j to_sort(k) = N_det_alpha_unique * (j-1) + i - psi_bilinear_matrix_order(k) = k + iorder(k) = k enddo - call isort(to_sort, psi_bilinear_matrix_order, N_det) - call iset_order(psi_bilinear_matrix_rows,psi_bilinear_matrix_order,N_det) - call iset_order(psi_bilinear_matrix_columns,psi_bilinear_matrix_order,N_det) - do l=1,N_states - call dset_order(psi_bilinear_matrix_values(1,l),psi_bilinear_matrix_order,N_det) - enddo - deallocate(to_sort) + call isort(to_sort, iorder, N_det) + call iset_order(psi_bilinear_matrix_rows,iorder,N_det) + call iset_order(psi_bilinear_matrix_columns,iorder,N_det) + call dset_order(psi_bilinear_matrix_values,iorder,N_det) + deallocate(iorder,to_sort) END_PROVIDER - -BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_transp_values, (N_det,N_states) ] -&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_rows , (N_det) ] -&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_columns, (N_det) ] -&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_transp_order , (N_det) ] -&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_order_reverse , (N_det) ] - use bitmasks - implicit none - BEGIN_DOC -! Sparse coefficient matrix if the wave function is expressed in a bilinear form : -! D_a^t C D_b -! -! Rows are Alpha determinants and columns are beta, but the matrix is stored in row major -! format -! -! Order refers to psi_bilinear_matrix - END_DOC - integer :: i,j,k,l - - - PROVIDE psi_coef_sorted_bit - - integer, allocatable :: to_sort(:) - allocate(to_sort(N_det)) - do l=1,N_states - do k=1,N_det - psi_bilinear_matrix_transp_values (k,l) = psi_bilinear_matrix_values (k,l) - enddo - enddo - do k=1,N_det - psi_bilinear_matrix_transp_columns(k) = psi_bilinear_matrix_columns(k) - psi_bilinear_matrix_transp_rows (k) = psi_bilinear_matrix_rows (k) - i = psi_bilinear_matrix_transp_columns(k) - j = psi_bilinear_matrix_transp_rows (k) - to_sort(k) = N_det_beta_unique * (j-1) + i - psi_bilinear_matrix_transp_order(k) = k - enddo - call isort(to_sort, psi_bilinear_matrix_transp_order, N_det) - call iset_order(psi_bilinear_matrix_transp_rows,psi_bilinear_matrix_transp_order,N_det) - call iset_order(psi_bilinear_matrix_transp_columns,psi_bilinear_matrix_transp_order,N_det) - do l=1,N_states - call dset_order(psi_bilinear_matrix_transp_values(1,l),psi_bilinear_matrix_transp_order,N_det) - enddo - do k=1,N_det - psi_bilinear_matrix_order_reverse(psi_bilinear_matrix_transp_order(k)) = k - enddo - deallocate(to_sort) -END_PROVIDER - - BEGIN_PROVIDER [ double precision, psi_bilinear_matrix, (N_det_alpha_unique,N_det_beta_unique,N_states) ] implicit none BEGIN_DOC @@ -562,7 +506,7 @@ subroutine generate_all_alpha_beta_det_products ! Create a wave function from all possible alpha x beta determinants END_DOC integer :: i,j,k,l - integer :: iproc + integer :: idx, iproc integer, external :: get_index_in_psi_det_sorted_bit integer(bit_kind), allocatable :: tmp_det(:,:,:) logical, external :: is_in_wavefunction @@ -571,7 +515,7 @@ subroutine generate_all_alpha_beta_det_products !$OMP PARALLEL DEFAULT(NONE) SHARED(psi_coef_sorted_bit,N_det_beta_unique,& !$OMP N_det_alpha_unique, N_int, psi_det_alpha_unique, psi_det_beta_unique,& !$OMP N_det) & - !$OMP PRIVATE(i,j,k,l,tmp_det,iproc) + !$OMP PRIVATE(i,j,k,l,tmp_det,idx,iproc) !$ iproc = omp_get_thread_num() allocate (tmp_det(N_int,2,N_det_alpha_unique)) !$OMP DO @@ -596,782 +540,3 @@ subroutine generate_all_alpha_beta_det_products end - - -subroutine get_all_spin_singles_and_doubles(buffer, idx, spindet, Nint, size_buffer, singles, doubles, n_singles, n_doubles) - use bitmasks - implicit none - BEGIN_DOC -! -! Returns the indices of all the single and double excitations in the list of -! unique alpha determinants. -! -! /!\ : The buffer is transposed ! -! - END_DOC - integer, intent(in) :: Nint, size_buffer, idx(size_buffer) - integer(bit_kind), intent(in) :: buffer(Nint,size_buffer) - integer(bit_kind), intent(in) :: spindet(Nint) - integer, intent(out) :: singles(size_buffer) - integer, intent(out) :: doubles(size_buffer) - integer, intent(out) :: n_singles - integer, intent(out) :: n_doubles - - integer :: i,k - integer(bit_kind), allocatable :: xorvec(:,:) - integer, allocatable :: degree(:) - integer :: size_buffer_align - - integer, external :: align_double - - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xorvec, degree - - select case (Nint) - case (1) - call get_all_spin_singles_and_doubles_1(buffer, idx, spindet(1), size_buffer, singles, doubles, n_singles, n_doubles) - return -! case (2) -! call get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) -! return - case (3) - call get_all_spin_singles_and_doubles_3(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) - return - end select - - - size_buffer_align = align_double(size_buffer) - allocate( xorvec(size_buffer_align, Nint), degree(size_buffer) ) - - do k=1,Nint - do i=1,size_buffer - xorvec(i, k) = xor( spindet(k), buffer(k,i) ) - enddo - enddo - - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if (xorvec(i,1) /= 0_8) then - degree(i) = popcnt(xorvec(i,1)) - else - degree(i) = 0 - endif - enddo - - do k=2,Nint - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if ( (degree(i) <= 4).and.(xorvec(i,k) /= 0_8) ) then - degree(i) = degree(i) + popcnt(xorvec(i,k)) - endif - enddo - enddo - - n_singles = 1 - n_doubles = 1 - do i=1,size_buffer - if ( degree(i) == 4 ) then - doubles(n_doubles) = idx(i) - n_doubles = n_doubles+1 - endif - if ( degree(i) == 2 ) then - singles(n_singles) = idx(i) - n_singles = n_singles+1 - endif - enddo - n_singles = n_singles-1 - n_doubles = n_doubles-1 - deallocate(xorvec) - -end - - -subroutine get_all_spin_singles(buffer, idx, spindet, Nint, size_buffer, singles, n_singles) - use bitmasks - implicit none - BEGIN_DOC -! -! Returns the indices of all the single excitations in the list of -! unique alpha determinants. -! - END_DOC - integer, intent(in) :: Nint, size_buffer, idx(size_buffer) - integer(bit_kind), intent(in) :: buffer(Nint,size_buffer) - integer(bit_kind), intent(in) :: spindet(Nint) - integer, intent(out) :: singles(size_buffer) - integer, intent(out) :: n_singles - - integer :: i,k - integer(bit_kind), allocatable :: xorvec(:,:) - integer, allocatable :: degree(:) - integer :: size_buffer_align - - integer, external :: align_double - - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xorvec, degree - - select case (Nint) - case (1) - call get_all_spin_singles_1(buffer, idx, spindet(1), size_buffer, singles, n_singles) - return - case (2) - call get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_singles) - return - case (3) - call get_all_spin_singles_3(buffer, idx, spindet, size_buffer, singles, n_singles) - return - end select - - size_buffer_align = align_double(size_buffer) - allocate( xorvec(size_buffer_align, Nint), degree(size_buffer) ) - - do k=1,Nint - do i=1,size_buffer - xorvec(i, k) = xor( spindet(k), buffer(k,i) ) - enddo - enddo - - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if (xorvec(i,1) /= 0_8) then - degree(i) = popcnt(xorvec(i,1)) - else - degree(i) = 0 - endif - enddo - - do k=2,Nint - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if ( (degree(i) <= 2).and.(xorvec(i,k) /= 0_8) ) then - degree(i) = degree(i) + popcnt(xorvec(i,k)) - endif - enddo - enddo - - n_singles = 1 - do i=1,size_buffer - if ( degree(i) == 2 ) then - singles(n_singles) = idx(i) - n_singles = n_singles+1 - endif - enddo - n_singles = n_singles-1 - deallocate(xorvec) - -end - - -subroutine get_all_spin_doubles(buffer, idx, spindet, Nint, size_buffer, doubles, n_doubles) - use bitmasks - implicit none - BEGIN_DOC -! -! Returns the indices of all the double excitations in the list of -! unique alpha determinants. -! - END_DOC - integer, intent(in) :: Nint, size_buffer, idx(size_buffer) - integer(bit_kind), intent(in) :: buffer(Nint,size_buffer) - integer(bit_kind), intent(in) :: spindet(Nint) - integer, intent(out) :: doubles(size_buffer) - integer, intent(out) :: n_doubles - - integer :: i,k - integer(bit_kind), allocatable :: xorvec(:,:) - integer, allocatable :: degree(:) - integer :: size_buffer_align - - integer, external :: align_double - - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xorvec, degree - - select case (Nint) - case (1) - call get_all_spin_doubles_1(buffer, idx, spindet(1), size_buffer, doubles, n_doubles) - return - case (2) - call get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_doubles) - return - case (3) - call get_all_spin_doubles_3(buffer, idx, spindet, size_buffer, doubles, n_doubles) - return - end select - - size_buffer_align = align_double(size_buffer) - allocate( xorvec(size_buffer_align, Nint), degree(size_buffer) ) - - do k=1,Nint - do i=1,size_buffer - xorvec(i, k) = xor( spindet(k), buffer(k,i) ) - enddo - enddo - - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if (xorvec(i,1) /= 0_8) then - degree(i) = popcnt(xorvec(i,1)) - else - degree(i) = 0 - endif - enddo - - do k=2,Nint - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if ( (degree(i) <= 4).and.(xorvec(i,k) /= 0_8) ) then - degree(i) = degree(i) + popcnt(xorvec(i,k)) - endif - enddo - enddo - - n_doubles = 1 - do i=1,size_buffer - if ( degree(i) == 4 ) then - doubles(n_doubles) = idx(i) - n_doubles = n_doubles+1 - endif - enddo - n_doubles = n_doubles-1 - deallocate(xorvec) - -end - -subroutine get_all_spin_singles_and_doubles_1(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) - use bitmasks - implicit none - BEGIN_DOC -! -! Returns the indices of all the single and double excitations in the list of -! unique alpha determinants. -! -! /!\ : The buffer is transposed ! -! - END_DOC - integer, intent(in) :: size_buffer - integer, intent(in) :: idx(size_buffer) - integer(bit_kind), intent(in) :: buffer(size_buffer) - integer(bit_kind), intent(in) :: spindet - integer, intent(out) :: singles(size_buffer) - integer, intent(out) :: doubles(size_buffer) - integer, intent(out) :: n_singles - integer, intent(out) :: n_doubles - - integer :: i,k - integer(bit_kind), allocatable :: xorvec(:) - integer :: degree - integer :: size_buffer_align - - integer, external :: align_double - - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xorvec - - size_buffer_align = align_double(size_buffer) - allocate( xorvec(size_buffer_align) ) - - do i=1,size_buffer - xorvec(i) = xor( spindet, buffer(i) ) - enddo - - n_singles = 1 - n_doubles = 1 - - do i=1,size_buffer - degree = popcnt(xorvec(i)) - if ( degree == 4 ) then - doubles(n_doubles) = idx(i) - n_doubles = n_doubles+1 - endif - if ( degree == 2 ) then - singles(n_singles) = idx(i) - n_singles = n_singles+1 - endif - enddo - n_singles = n_singles-1 - n_doubles = n_doubles-1 - - deallocate(xorvec) -end - - -subroutine get_all_spin_singles_1(buffer, idx, spindet, size_buffer, singles, n_singles) - use bitmasks - implicit none - BEGIN_DOC -! -! Returns the indices of all the single excitations in the list of -! unique alpha determinants. -! - END_DOC - integer, intent(in) :: size_buffer, idx(size_buffer) - integer(bit_kind), intent(in) :: buffer(size_buffer) - integer(bit_kind), intent(in) :: spindet - integer, intent(out) :: singles(size_buffer) - integer, intent(out) :: n_singles - - integer :: i,k - integer(bit_kind), allocatable :: xorvec(:) - - allocate( xorvec(size_buffer) ) - - do i=1,size_buffer - xorvec(i) = xor( spindet, buffer(i) ) - enddo - - n_singles = 1 - do i=1,size_buffer - if ( popcnt(xorvec(i)) == 2 ) then - singles(n_singles) = idx(i) - n_singles = n_singles+1 - endif - enddo - n_singles = n_singles-1 - deallocate(xorvec) - -end - - -subroutine get_all_spin_doubles_1(buffer, idx, spindet, size_buffer, doubles, n_doubles) - use bitmasks - implicit none - BEGIN_DOC -! -! Returns the indices of all the double excitations in the list of -! unique alpha determinants. -! - END_DOC - integer, intent(in) :: size_buffer, idx(size_buffer) - integer(bit_kind), intent(in) :: buffer(size_buffer) - integer(bit_kind), intent(in) :: spindet - integer, intent(out) :: doubles(size_buffer) - integer, intent(out) :: n_doubles - - integer :: i,k - integer(bit_kind), allocatable :: xorvec(:) - - integer, external :: align_double - - allocate( xorvec(size_buffer) ) - - do i=1,size_buffer - xorvec(i) = xor( spindet, buffer(i) ) - enddo - - n_doubles = 1 - - do i=1,size_buffer - if ( popcnt(xorvec(i)) == 4 ) then - doubles(n_doubles) = idx(i) - n_doubles = n_doubles+1 - endif - enddo - n_doubles = n_doubles-1 - deallocate(xorvec) - -end - - -subroutine get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) - use bitmasks - implicit none - BEGIN_DOC -! -! Returns the indices of all the single and double excitations in the list of -! unique alpha determinants. -! -! /!\ : The buffer is transposed ! -! - END_DOC - integer, intent(in) :: size_buffer, idx(size_buffer) - integer(bit_kind), intent(in) :: buffer(2,size_buffer) - integer(bit_kind), intent(in) :: spindet(2) - integer, intent(out) :: singles(size_buffer) - integer, intent(out) :: doubles(size_buffer) - integer, intent(out) :: n_singles - integer, intent(out) :: n_doubles - - integer :: i - integer(bit_kind), allocatable :: xorvec(:,:) - integer, allocatable :: degree(:) - integer :: size_buffer_align - - integer, external :: align_double - - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xorvec, degree - - size_buffer_align = align_double(size_buffer) - allocate( xorvec(size_buffer_align, 2), degree(size_buffer) ) - - do i=1,size_buffer - xorvec(i, 1) = xor( spindet(1), buffer(1,i) ) - xorvec(i, 2) = xor( spindet(2), buffer(2,i) ) - enddo - - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if (xorvec(i,1) /= 0_8) then - degree(i) = popcnt(xorvec(i,1)) - else - degree(i) = 0 - endif - enddo - - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if ( (degree(i) <= 4).and.(xorvec(i,2) /= 0_8) ) then - degree(i) = degree(i) + popcnt(xorvec(i,2)) - endif - enddo - - n_singles = 1 - n_doubles = 1 - do i=1,size_buffer - if ( degree(i) == 4 ) then - doubles(n_doubles) = idx(i) - n_doubles = n_doubles+1 - endif - if ( degree(i) == 2 ) then - singles(n_singles) = idx(i) - n_singles = n_singles+1 - endif - enddo - n_singles = n_singles-1 - n_doubles = n_doubles-1 - deallocate(xorvec) - -end - - -subroutine get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_singles) - use bitmasks - implicit none - BEGIN_DOC -! -! Returns the indices of all the single excitations in the list of -! unique alpha determinants. -! - END_DOC - integer, intent(in) :: size_buffer, idx(size_buffer) - integer(bit_kind), intent(in) :: buffer(2,size_buffer) - integer(bit_kind), intent(in) :: spindet(2) - integer, intent(out) :: singles(size_buffer) - integer, intent(out) :: n_singles - - integer :: i,k - integer(bit_kind), allocatable :: xorvec(:,:) - integer, allocatable :: degree(:) - integer :: size_buffer_align - - integer, external :: align_double - - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xorvec, degree - - size_buffer_align = align_double(size_buffer) - allocate( xorvec(size_buffer_align, 2), degree(size_buffer) ) - - do i=1,size_buffer - xorvec(i, 1) = xor( spindet(1), buffer(1,i) ) - xorvec(i, 2) = xor( spindet(2), buffer(2,i) ) - enddo - - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if (xorvec(i,1) /= 0_8) then - degree(i) = popcnt(xorvec(i,1)) - else - degree(i) = 0 - endif - enddo - - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if ( (degree(i) <= 2).and.(xorvec(i,2) /= 0_8) ) then - degree(i) = degree(i) + popcnt(xorvec(i,2)) - endif - enddo - - n_singles = 1 - do i=1,size_buffer - if ( degree(i) == 2 ) then - singles(n_singles) = idx(i) - n_singles = n_singles+1 - endif - enddo - n_singles = n_singles-1 - deallocate(xorvec) - -end - - -subroutine get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_doubles) - use bitmasks - implicit none - BEGIN_DOC -! -! Returns the indices of all the double excitations in the list of -! unique alpha determinants. -! - END_DOC - integer, intent(in) :: size_buffer, idx(size_buffer) - integer(bit_kind), intent(in) :: buffer(2,size_buffer) - integer(bit_kind), intent(in) :: spindet(2) - integer, intent(out) :: doubles(size_buffer) - integer, intent(out) :: n_doubles - - integer :: i,k - integer(bit_kind), allocatable :: xorvec(:,:) - integer, allocatable :: degree(:) - integer :: size_buffer_align - - integer, external :: align_double - - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xorvec, degree - - size_buffer_align = align_double(size_buffer) - allocate( xorvec(size_buffer_align, 2), degree(size_buffer) ) - - do i=1,size_buffer - xorvec(i, 1) = xor( spindet(1), buffer(1,i) ) - xorvec(i, 2) = xor( spindet(2), buffer(2,i) ) - enddo - - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if (xorvec(i,1) /= 0_8) then - degree(i) = popcnt(xorvec(i,1)) - else - degree(i) = 0 - endif - enddo - - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if ( (degree(i) <= 4).and.(xorvec(i,2) /= 0_8) ) then - degree(i) = degree(i) + popcnt(xorvec(i,2)) - endif - enddo - - n_doubles = 1 - do i=1,size_buffer - if ( degree(i) == 4 ) then - doubles(n_doubles) = idx(i) - n_doubles = n_doubles+1 - endif - enddo - n_doubles = n_doubles-1 - deallocate(xorvec) - -end - -subroutine get_all_spin_singles_and_doubles_3(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) - use bitmasks - implicit none - BEGIN_DOC -! -! Returns the indices of all the single and double excitations in the list of -! unique alpha determinants. -! -! /!\ : The buffer is transposed ! -! - END_DOC - integer, intent(in) :: size_buffer, idx(size_buffer) - integer(bit_kind), intent(in) :: buffer(3,size_buffer) - integer(bit_kind), intent(in) :: spindet(3) - integer, intent(out) :: singles(size_buffer) - integer, intent(out) :: doubles(size_buffer) - integer, intent(out) :: n_singles - integer, intent(out) :: n_doubles - - integer :: i - integer(bit_kind), allocatable :: xorvec(:,:) - integer, allocatable :: degree(:) - integer :: size_buffer_align - - integer, external :: align_double - - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xorvec, degree - - size_buffer_align = align_double(size_buffer) - allocate( xorvec(size_buffer_align, 3), degree(size_buffer) ) - - do i=1,size_buffer - xorvec(i, 1) = xor( spindet(1), buffer(1,i) ) - xorvec(i, 2) = xor( spindet(2), buffer(2,i) ) - xorvec(i, 3) = xor( spindet(3), buffer(3,i) ) - enddo - - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if (xorvec(i,1) /= 0_8) then - degree(i) = popcnt(xorvec(i,1)) - else - degree(i) = 0 - endif - enddo - - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if ( (degree(i) <= 4).and.(xorvec(i,2) /= 0_8) ) then - degree(i) = degree(i) + popcnt(xorvec(i,2)) - endif - enddo - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if ( (degree(i) <= 4).and.(xorvec(i,3) /= 0_8) ) then - degree(i) = degree(i) + popcnt(xorvec(i,3)) - endif - enddo - - n_singles = 1 - n_doubles = 1 - do i=1,size_buffer - if ( degree(i) == 4 ) then - doubles(n_doubles) = idx(i) - n_doubles = n_doubles+1 - endif - if ( degree(i) == 2 ) then - singles(n_singles) = idx(i) - n_singles = n_singles+1 - endif - enddo - n_singles = n_singles-1 - n_doubles = n_doubles-1 - deallocate(xorvec) - -end - - -subroutine get_all_spin_singles_3(buffer, idx, spindet, size_buffer, singles, n_singles) - use bitmasks - implicit none - BEGIN_DOC -! -! Returns the indices of all the single excitations in the list of -! unique alpha determinants. -! - END_DOC - integer, intent(in) :: size_buffer, idx(size_buffer) - integer(bit_kind), intent(in) :: buffer(3,size_buffer) - integer(bit_kind), intent(in) :: spindet(3) - integer, intent(out) :: singles(size_buffer) - integer, intent(out) :: n_singles - - integer :: i,k - integer(bit_kind), allocatable :: xorvec(:,:) - integer, allocatable :: degree(:) - integer :: size_buffer_align - - integer, external :: align_double - - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xorvec, degree - - size_buffer_align = align_double(size_buffer) - allocate( xorvec(size_buffer_align, 3), degree(size_buffer) ) - - do i=1,size_buffer - xorvec(i, 1) = xor( spindet(1), buffer(1,i) ) - xorvec(i, 2) = xor( spindet(2), buffer(2,i) ) - xorvec(i, 3) = xor( spindet(3), buffer(3,i) ) - enddo - - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if (xorvec(i,1) /= 0_8) then - degree(i) = popcnt(xorvec(i,1)) - else - degree(i) = 0 - endif - enddo - - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if ( (degree(i) <= 2).and.(xorvec(i,2) /= 0_8) ) then - degree(i) = degree(i) + popcnt(xorvec(i,2)) - endif - enddo - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if ( (degree(i) <= 2).and.(xorvec(i,3) /= 0_8) ) then - degree(i) = degree(i) + popcnt(xorvec(i,3)) - endif - enddo - - n_singles = 1 - do i=1,size_buffer - if ( degree(i) == 2 ) then - singles(n_singles) = idx(i) - n_singles = n_singles+1 - endif - enddo - n_singles = n_singles-1 - deallocate(xorvec) - -end - - -subroutine get_all_spin_doubles_3(buffer, idx, spindet, size_buffer, doubles, n_doubles) - use bitmasks - implicit none - BEGIN_DOC -! -! Returns the indices of all the double excitations in the list of -! unique alpha determinants. -! - END_DOC - integer, intent(in) :: size_buffer, idx(size_buffer) - integer(bit_kind), intent(in) :: buffer(3,size_buffer) - integer(bit_kind), intent(in) :: spindet(3) - integer, intent(out) :: doubles(size_buffer) - integer, intent(out) :: n_doubles - - integer :: i,k - integer(bit_kind), allocatable :: xorvec(:,:) - integer, allocatable :: degree(:) - integer :: size_buffer_align - - integer, external :: align_double - - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: xorvec, degree - - size_buffer_align = align_double(size_buffer) - allocate( xorvec(size_buffer_align, 3), degree(size_buffer) ) - - do i=1,size_buffer - xorvec(i, 1) = xor( spindet(1), buffer(1,i) ) - xorvec(i, 2) = xor( spindet(2), buffer(2,i) ) - xorvec(i, 3) = xor( spindet(3), buffer(3,i) ) - enddo - - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if (xorvec(i,1) /= 0_8) then - degree(i) = popcnt(xorvec(i,1)) - else - degree(i) = 0 - endif - enddo - - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if ( (degree(i) <= 4).and.(xorvec(i,2) /= 0_8) ) then - degree(i) = degree(i) + popcnt(xorvec(i,2)) - endif - enddo - !DIR$ VECTOR ALIGNED - do i=1,size_buffer - if ( (degree(i) <= 4).and.(xorvec(i,3) /= 0_8) ) then - degree(i) = degree(i) + popcnt(xorvec(i,3)) - endif - enddo - - n_doubles = 1 - do i=1,size_buffer - if ( degree(i) == 4 ) then - doubles(n_doubles) = idx(i) - n_doubles = n_doubles+1 - endif - enddo - n_doubles = n_doubles-1 - deallocate(xorvec) - -end - diff --git a/src/Determinants/truncate_wf.irp.f b/src/Determinants/truncate_wf.irp.f index 49b5e70a..aba16fa7 100644 --- a/src/Determinants/truncate_wf.irp.f +++ b/src/Determinants/truncate_wf.irp.f @@ -1,52 +1,8 @@ program s2_eig_restart implicit none read_wf = .True. - call routine_2 + call routine end - -subroutine routine_2 - implicit none - integer :: i,j,k,l - use bitmasks - integer :: n_det_restart,degree - integer(bit_kind),allocatable :: psi_det_tmp(:,:,:) - double precision ,allocatable :: psi_coef_tmp(:,:),accu(:) - integer, allocatable :: index_restart(:) - allocate(index_restart(N_det)) - print*, 'How many Slater determinants would ou like ?' - read(5,*)N_det_restart - do i = 1, N_det_restart - index_restart(i) = i - enddo - allocate (psi_det_tmp(N_int,2,N_det_restart),psi_coef_tmp(N_det_restart,N_states),accu(N_states)) - accu = 0.d0 - do i = 1, N_det_restart - do j = 1, N_int - psi_det_tmp(j,1,i) = psi_det(j,1,index_restart(i)) - psi_det_tmp(j,2,i) = psi_det(j,2,index_restart(i)) - enddo - do j = 1,N_states - psi_coef_tmp(i,j) = psi_coef(index_restart(i),j) - accu(j) += psi_coef_tmp(i,j) * psi_coef_tmp(i,j) - enddo - enddo - do j = 1, N_states - accu(j) = 1.d0/dsqrt(accu(j)) - enddo - do j = 1,N_states - do i = 1, N_det_restart - psi_coef_tmp(i,j) = psi_coef_tmp(i,j) * accu(j) - enddo - enddo - call save_wavefunction_general(N_det_restart,N_states,psi_det_tmp,N_det_restart,psi_coef_tmp) - - deallocate (psi_det_tmp,psi_coef_tmp,accu,index_restart) - - - -end - - subroutine routine implicit none call make_s2_eigenfunction diff --git a/src/Determinants/two_body_dm_map.irp.f b/src/Determinants/two_body_dm_map.irp.f index bb1a341e..aa8f630b 100644 --- a/src/Determinants/two_body_dm_map.irp.f +++ b/src/Determinants/two_body_dm_map.irp.f @@ -194,8 +194,6 @@ subroutine add_values_to_two_body_dm_map(mask_ijkl) end BEGIN_PROVIDER [double precision, two_body_dm_ab_diag_act, (n_act_orb, n_act_orb)] -&BEGIN_PROVIDER [double precision, two_body_dm_aa_diag_act, (n_act_orb, n_act_orb)] -&BEGIN_PROVIDER [double precision, two_body_dm_bb_diag_act, (n_act_orb, n_act_orb)] &BEGIN_PROVIDER [double precision, two_body_dm_ab_diag_inact, (n_inact_orb_allocate, n_inact_orb_allocate)] &BEGIN_PROVIDER [double precision, two_body_dm_ab_diag_core, (n_core_orb_allocate, n_core_orb_allocate)] &BEGIN_PROVIDER [double precision, two_body_dm_ab_diag_all, (mo_tot_num, mo_tot_num)] @@ -236,8 +234,6 @@ end two_body_dm_ab_diag_all = 0.d0 two_body_dm_ab_diag_act = 0.d0 - two_body_dm_aa_diag_act = 0.d0 - two_body_dm_bb_diag_act = 0.d0 two_body_dm_ab_diag_core = 0.d0 two_body_dm_ab_diag_inact = 0.d0 two_body_dm_diag_core_a_act_b = 0.d0 @@ -273,20 +269,8 @@ end two_body_dm_ab_diag_act(k,m) += 0.5d0 * contrib two_body_dm_ab_diag_act(m,k) += 0.5d0 * contrib enddo - do l = 1, n_occ_ab_act(2) - m = list_act_reverse(occ_act(l,2)) - two_body_dm_bb_diag_act(k,m) += 0.5d0 * contrib - two_body_dm_bb_diag_act(m,k) += 0.5d0 * contrib - enddo - enddo - do j = 1,n_occ_ab_act(1) - k = list_act_reverse(occ_act(j,1)) - do l = 1, n_occ_ab_act(1) - m = list_act_reverse(occ_act(l,1)) - two_body_dm_aa_diag_act(k,m) += 0.5d0 * contrib - two_body_dm_aa_diag_act(m,k) += 0.5d0 * contrib - enddo enddo + ! CORE PART of the diagonal part of the two body dm do j = 1, N_int key_tmp_core(j,1) = psi_det(j,1,i) @@ -341,8 +325,6 @@ end END_PROVIDER BEGIN_PROVIDER [double precision, two_body_dm_ab_big_array_act, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] -&BEGIN_PROVIDER [double precision, two_body_dm_aa_big_array_act, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] -&BEGIN_PROVIDER [double precision, two_body_dm_bb_big_array_act, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] &BEGIN_PROVIDER [double precision, two_body_dm_ab_big_array_core_act, (n_core_orb_allocate,n_act_orb,n_act_orb)] implicit none use bitmasks @@ -412,22 +394,14 @@ END_PROVIDER call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) contrib = 0.5d0 * psi_coef(i,1) * psi_coef(j,1) * phase if(degree==2)then ! case of the DOUBLE EXCITATIONS ************************************ + if(s1==s2)cycle ! Only the alpha/beta two body density matrix ! * c_I * c_J h1 = list_act_reverse(h1) h2 = list_act_reverse(h2) p1 = list_act_reverse(p1) p2 = list_act_reverse(p2) - if(s1==s2)then - if(s1==1)then - call insert_into_two_body_dm_big_array( two_body_dm_aa_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,contrib,h1,p1,h2,p2) -! call insert_into_two_body_dm_big_array( two_body_dm_aa_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,-contrib,h1,p2,h2,p1) - else - call insert_into_two_body_dm_big_array( two_body_dm_bb_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,contrib,h1,p1,h2,p2) -! call insert_into_two_body_dm_big_array( two_body_dm_bb_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,-contrib,h1,p2,h2,p1) - endif - else ! alpha/beta two body density matrix - call insert_into_two_body_dm_big_array( two_body_dm_ab_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,contrib,h1,p1,h2,p2) - endif + call insert_into_two_body_dm_big_array( two_body_dm_ab_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,contrib,h1,p1,h2,p2) + else if(degree==1)then! case of the SINGLE EXCITATIONS *************************************************** print*,'h1 = ',h1 h1 = list_act_reverse(h1) @@ -443,12 +417,6 @@ END_PROVIDER ! * c_I * c_J call insert_into_two_body_dm_big_array( two_body_dm_ab_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,contrib,h1,p1,m,m) enddo - do k = 1, n_occ_ab(1) - m = list_act_reverse(occ(k,1)) - ! * c_I * c_J - call insert_into_two_body_dm_big_array( two_body_dm_aa_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,contrib,h1,p1,m,m) -! call insert_into_two_body_dm_big_array( two_body_dm_aa_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,-contrib,h1,m,p1,m) - enddo ! core <-> active part of the extra diagonal two body dm do k = 1, n_occ_ab_core(2) @@ -464,12 +432,6 @@ END_PROVIDER ! * c_I * c_J call insert_into_two_body_dm_big_array(two_body_dm_ab_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,contrib,h1,p1,m,m) enddo - do k = 1, n_occ_ab(2) - m = list_act_reverse(occ(k,2)) - ! * c_I * c_J - call insert_into_two_body_dm_big_array(two_body_dm_bb_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,contrib,h1,p1,m,m) -! call insert_into_two_body_dm_big_array(two_body_dm_bb_big_array_act,n_act_orb,n_act_orb,n_act_orb,n_act_orb,-contrib,h1,m,p1,m) - enddo ! core <-> active part of the extra diagonal two body dm do k = 1, n_occ_ab_core(1) @@ -502,3 +464,156 @@ subroutine insert_into_two_body_dm_big_array(big_array,dim1,dim2,dim3,dim4,contr end + +double precision function compute_extra_diag_two_body_dm_ab(r1,r2) + implicit none + BEGIN_DOC +! compute the extra diagonal contribution to the alpha/bet two body density at r1, r2 + END_DOC + double precision :: r1(3), r2(3) + double precision :: compute_extra_diag_two_body_dm_ab_act,compute_extra_diag_two_body_dm_ab_core_act + compute_extra_diag_two_body_dm_ab = compute_extra_diag_two_body_dm_ab_act(r1,r2)+compute_extra_diag_two_body_dm_ab_core_act(r1,r2) +end + +double precision function compute_extra_diag_two_body_dm_ab_act(r1,r2) + implicit none + BEGIN_DOC +! compute the extra diagonal contribution to the two body density at r1, r2 +! involving ONLY THE ACTIVE PART, which means that the four index of the excitations +! involved in the two body density matrix are ACTIVE + END_DOC + PROVIDE n_act_orb + double precision, intent(in) :: r1(3),r2(3) + integer :: i,j,k,l + double precision :: mos_array_r1(n_act_orb),mos_array_r2(n_act_orb) + double precision :: contrib + double precision :: contrib_tmp +!print*,'n_act_orb = ',n_act_orb + compute_extra_diag_two_body_dm_ab_act = 0.d0 + call give_all_act_mos_at_r(r1,mos_array_r1) + call give_all_act_mos_at_r(r2,mos_array_r2) + do l = 1, n_act_orb ! p2 + do k = 1, n_act_orb ! h2 + do j = 1, n_act_orb ! p1 + do i = 1,n_act_orb ! h1 + contrib_tmp = mos_array_r1(i) * mos_array_r1(j) * mos_array_r2(k) * mos_array_r2(l) + compute_extra_diag_two_body_dm_ab_act += two_body_dm_ab_big_array_act(i,j,k,l) * contrib_tmp + enddo + enddo + enddo + enddo + +end + +double precision function compute_extra_diag_two_body_dm_ab_core_act(r1,r2) + implicit none + BEGIN_DOC +! compute the extra diagonal contribution to the two body density at r1, r2 +! involving ONLY THE ACTIVE PART, which means that the four index of the excitations +! involved in the two body density matrix are ACTIVE + END_DOC + double precision, intent(in) :: r1(3),r2(3) + integer :: i,j,k,l + double precision :: mos_array_act_r1(n_act_orb),mos_array_act_r2(n_act_orb) + double precision :: mos_array_core_r1(n_core_orb),mos_array_core_r2(n_core_orb) + double precision :: contrib_core_1,contrib_core_2 + double precision :: contrib_act_1,contrib_act_2 + double precision :: contrib_tmp + compute_extra_diag_two_body_dm_ab_core_act = 0.d0 + call give_all_act_mos_at_r(r1,mos_array_act_r1) + call give_all_act_mos_at_r(r2,mos_array_act_r2) + call give_all_core_mos_at_r(r1,mos_array_core_r1) + call give_all_core_mos_at_r(r2,mos_array_core_r2) + do i = 1, n_act_orb ! h1 + do j = 1, n_act_orb ! p1 + contrib_act_1 = mos_array_act_r1(i) * mos_array_act_r1(j) + contrib_act_2 = mos_array_act_r2(i) * mos_array_act_r2(j) + do k = 1,n_core_orb ! h2 + contrib_core_1 = mos_array_core_r1(k) * mos_array_core_r1(k) + contrib_core_2 = mos_array_core_r2(k) * mos_array_core_r2(k) + contrib_tmp = 0.5d0 * (contrib_act_1 * contrib_core_2 + contrib_act_2 * contrib_core_1) + compute_extra_diag_two_body_dm_ab_core_act += two_body_dm_ab_big_array_core_act(k,i,j) * contrib_tmp + enddo + enddo + enddo + +end + +double precision function compute_diag_two_body_dm_ab_core(r1,r2) + implicit none + double precision :: r1(3),r2(3) + integer :: i,j,k,l + double precision :: mos_array_r1(n_core_orb_allocate),mos_array_r2(n_core_orb_allocate) + double precision :: contrib,contrib_tmp + compute_diag_two_body_dm_ab_core = 0.d0 + call give_all_core_mos_at_r(r1,mos_array_r1) + call give_all_core_mos_at_r(r2,mos_array_r2) + do l = 1, n_core_orb ! + contrib = mos_array_r2(l)*mos_array_r2(l) +! if(dabs(contrib).lt.threshld_two_bod_dm)cycle + do k = 1, n_core_orb ! + contrib_tmp = contrib * mos_array_r1(k)*mos_array_r1(k) +! if(dabs(contrib).lt.threshld_two_bod_dm)cycle + compute_diag_two_body_dm_ab_core += two_body_dm_ab_diag_core(k,l) * contrib_tmp + enddo + enddo + +end + + +double precision function compute_diag_two_body_dm_ab_act(r1,r2) + implicit none + double precision :: r1(3),r2(3) + integer :: i,j,k,l + double precision :: mos_array_r1(n_act_orb),mos_array_r2(n_act_orb) + double precision :: contrib,contrib_tmp + compute_diag_two_body_dm_ab_act = 0.d0 + call give_all_act_mos_at_r(r1,mos_array_r1) + call give_all_act_mos_at_r(r2,mos_array_r2) + do l = 1, n_act_orb ! + contrib = mos_array_r2(l)*mos_array_r2(l) +! if(dabs(contrib).lt.threshld_two_bod_dm)cycle + do k = 1, n_act_orb ! + contrib_tmp = contrib * mos_array_r1(k)*mos_array_r1(k) +! if(dabs(contrib).lt.threshld_two_bod_dm)cycle + compute_diag_two_body_dm_ab_act += two_body_dm_ab_diag_act(k,l) * contrib_tmp + enddo + enddo +end + +double precision function compute_diag_two_body_dm_ab_core_act(r1,r2) + implicit none + double precision :: r1(3),r2(3) + integer :: i,j,k,l + double precision :: mos_array_core_r1(n_core_orb_allocate),mos_array_core_r2(n_core_orb_allocate) + double precision :: mos_array_act_r1(n_act_orb),mos_array_act_r2(n_act_orb) + double precision :: contrib_core_1,contrib_core_2 + double precision :: contrib_act_1,contrib_act_2 + double precision :: contrib_tmp + compute_diag_two_body_dm_ab_core_act = 0.d0 + call give_all_act_mos_at_r(r1,mos_array_act_r1) + call give_all_act_mos_at_r(r2,mos_array_act_r2) + call give_all_core_mos_at_r(r1,mos_array_core_r1) + call give_all_core_mos_at_r(r2,mos_array_core_r2) +! if(dabs(contrib).lt.threshld_two_bod_dm)cycle + do k = 1, n_act_orb ! + contrib_act_1 = mos_array_act_r1(k) * mos_array_act_r1(k) + contrib_act_2 = mos_array_act_r2(k) * mos_array_act_r2(k) + contrib_tmp = 0.5d0 * (contrib_act_1 * contrib_act_2 + contrib_act_2 * contrib_act_1) +! if(dabs(contrib).lt.threshld_two_bod_dm)cycle + do l = 1, n_core_orb ! + contrib_core_1 = mos_array_core_r1(l) * mos_array_core_r1(l) + contrib_core_2 = mos_array_core_r2(l) * mos_array_core_r2(l) + compute_diag_two_body_dm_ab_core_act += two_body_dm_diag_core_act(l,k) * contrib_tmp + enddo + enddo +end + +double precision function compute_diag_two_body_dm_ab(r1,r2) + implicit none + double precision,intent(in) :: r1(3),r2(3) + double precision :: compute_diag_two_body_dm_ab_act,compute_diag_two_body_dm_ab_core + double precision :: compute_diag_two_body_dm_ab_core_act + compute_diag_two_body_dm_ab = compute_diag_two_body_dm_ab_act(r1,r2)+compute_diag_two_body_dm_ab_core(r1,r2) & + + compute_diag_two_body_dm_ab_core_act(r1,r2) +end diff --git a/src/Determinants/useful_for_ovb.irp.f b/src/Determinants/usefull_for_ovb.irp.f similarity index 97% rename from src/Determinants/useful_for_ovb.irp.f rename to src/Determinants/usefull_for_ovb.irp.f index 25bdb03a..7b89897b 100644 --- a/src/Determinants/useful_for_ovb.irp.f +++ b/src/Determinants/usefull_for_ovb.irp.f @@ -2,8 +2,7 @@ integer function n_open_shell(det_in,nint) implicit none use bitmasks - integer, intent(in) :: nint - integer(bit_kind), intent(in) :: det_in(nint,2) + integer(bit_kind), intent(in) :: det_in(nint,2),nint integer :: i n_open_shell = 0 do i=1,Nint @@ -14,8 +13,7 @@ end integer function n_closed_shell(det_in,nint) implicit none use bitmasks - integer, intent(in) :: nint - integer(bit_kind), intent(in) :: det_in(nint,2) + integer(bit_kind), intent(in) :: det_in(nint,2),nint integer :: i n_closed_shell = 0 do i=1,Nint @@ -26,8 +24,7 @@ end integer function n_closed_shell_cas(det_in,nint) implicit none use bitmasks - integer, intent(in) :: nint - integer(bit_kind), intent(in) :: det_in(nint,2) + integer(bit_kind), intent(in) :: det_in(nint,2),nint integer(bit_kind) :: det_tmp(nint,2) integer :: i n_closed_shell_cas = 0 diff --git a/src/Integrals_Bielec/EZFIO.cfg b/src/Integrals_Bielec/EZFIO.cfg index 0576b811..4e7e494f 100644 --- a/src/Integrals_Bielec/EZFIO.cfg +++ b/src/Integrals_Bielec/EZFIO.cfg @@ -51,4 +51,3 @@ doc: If || < ao_integrals_threshold then is zero interface: ezfio,provider,ocaml default: 1.e-15 ezfio_name: threshold_mo - diff --git a/src/Integrals_Bielec/ao_bi_integrals.irp.f b/src/Integrals_Bielec/ao_bi_integrals.irp.f index 196bfce4..68a7a050 100644 --- a/src/Integrals_Bielec/ao_bi_integrals.irp.f +++ b/src/Integrals_Bielec/ao_bi_integrals.irp.f @@ -346,7 +346,6 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ] integer :: n_integrals, rc integer :: kk, m, j1, i1, lmax - character*(64) :: fmt integral = ao_bielec_integral(1,1,1,1) @@ -366,16 +365,14 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ] call cpu_time(cpu_1) integer(ZMQ_PTR) :: zmq_to_qp_run_socket + character*(32) :: task + call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals') - character(len=:), allocatable :: task - allocate(character(len=ao_num*12) :: task) - write(fmt,*) '(', ao_num, '(I5,X,I5,''|''))' - do l=1,ao_num - write(task,fmt) (i,l, i=1,l) - call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) + do l=ao_num,1,-1 + write(task,*) "triangle ", l + call add_task_to_taskserver(zmq_to_qp_run_socket,task) enddo - deallocate(task) call zmq_set_running(zmq_to_qp_run_socket) diff --git a/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f b/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f index 38c78388..ce4518cf 100644 --- a/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f +++ b/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f @@ -57,12 +57,12 @@ subroutine push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, endif ! Activate is zmq_socket_push is a REQ - integer :: idummy - rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) - if (rc /= 4) then - print *, irp_here, ': f77_zmq_send( zmq_socket_push, idummy, 4, 0)' - stop 'error' - endif +! integer :: idummy +! rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) +! if (rc /= 4) then +! print *, irp_here, ': f77_zmq_send( zmq_socket_push, idummy, 4, 0)' +! stop 'error' +! endif end @@ -187,11 +187,11 @@ subroutine ao_bielec_integrals_in_map_collector rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) ! Activate if zmq_socket_pull is a REP - rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) - if (rc /= 4) then - print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...' - stop 'error' - endif +! rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) +! if (rc /= 4) then +! print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...' +! stop 'error' +! endif call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value) diff --git a/src/Integrals_Bielec/map_integrals.irp.f b/src/Integrals_Bielec/map_integrals.irp.f index 82b89f22..1f2a7a1b 100644 --- a/src/Integrals_Bielec/map_integrals.irp.f +++ b/src/Integrals_Bielec/map_integrals.irp.f @@ -44,8 +44,8 @@ subroutine bielec_integrals_index_reverse(i,j,k,l,i1) l(1) = ceiling(0.5d0*(dsqrt(8.d0*dble(i2)+1.d0)-1.d0)) i3 = i1 - ishft(i2*i2-i2,-1) k(1) = ceiling(0.5d0*(dsqrt(8.d0*dble(i3)+1.d0)-1.d0)) - j(1) = int(i2 - ishft(l(1)*l(1)-l(1),-1),4) - i(1) = int(i3 - ishft(k(1)*k(1)-k(1),-1),4) + j(1) = i2 - ishft(l(1)*l(1)-l(1),-1) + i(1) = i3 - ishft(k(1)*k(1)-k(1),-1) !ijkl i(2) = i(1) !ilkj diff --git a/src/Integrals_Bielec/mo_bi_integrals.irp.f b/src/Integrals_Bielec/mo_bi_integrals.irp.f index 68c44210..b56f3518 100644 --- a/src/Integrals_Bielec/mo_bi_integrals.irp.f +++ b/src/Integrals_Bielec/mo_bi_integrals.irp.f @@ -35,8 +35,6 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ] call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map) print*, 'MO integrals provided' return - else - PROVIDE ao_bielec_integrals_in_map endif if(no_vvvv_integrals)then diff --git a/src/Integrals_Monoelec/EZFIO.cfg b/src/Integrals_Monoelec/EZFIO.cfg index c8a8eaef..04e49ec1 100644 --- a/src/Integrals_Monoelec/EZFIO.cfg +++ b/src/Integrals_Monoelec/EZFIO.cfg @@ -4,14 +4,6 @@ doc: Read/Write MO one-electron integrals from/to disk [ Write | Read | None ] interface: ezfio,provider,ocaml default: None - -[disk_access_only_mo_one_integrals] -type: Disk_access -doc: Read/Write MO for only the total one-electron integrals which can be anything [ Write | Read | None ] -interface: ezfio,provider,ocaml -default: None - - [disk_access_ao_one_integrals] type: Disk_access doc: Read/Write AO one-electron integrals from/to disk [ Write | Read | None ] diff --git a/src/Integrals_Monoelec/mo_mono_ints.irp.f b/src/Integrals_Monoelec/mo_mono_ints.irp.f index 816dd277..50ab7ffa 100644 --- a/src/Integrals_Monoelec/mo_mono_ints.irp.f +++ b/src/Integrals_Monoelec/mo_mono_ints.irp.f @@ -6,24 +6,10 @@ BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_to ! sum of the kinetic and nuclear electronic potential END_DOC print*,'Providing the mono electronic integrals' - if (read_only_mo_one_integrals) then - print*, 'Reading the mono electronic integrals from disk' - call read_one_e_integrals('mo_one_integral', mo_mono_elec_integral, & - size(mo_mono_elec_integral,1), size(mo_mono_elec_integral,2)) - print *, 'MO N-e integrals read from disk' - else - do j = 1, mo_tot_num - do i = 1, mo_tot_num - mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + & - mo_kinetic_integral(i,j) + mo_pseudo_integral(i,j) - enddo - enddo - endif - -! if (write_mo_one_integrals) then -! call write_one_e_integrals('mo_one_integral', mo_mono_elec_integral, & -! size(mo_mono_elec_integral,1), size(mo_mono_elec_integral,2)) -! print *, 'MO N-e integrals written to disk' -! endif - + do j = 1, mo_tot_num + do i = 1, mo_tot_num + mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + & + mo_kinetic_integral(i,j) + mo_pseudo_integral(i,j) + enddo + enddo END_PROVIDER diff --git a/src/Integrals_Monoelec/pot_ao_ints.irp.f b/src/Integrals_Monoelec/pot_ao_ints.irp.f index aef8a060..7116d2c7 100644 --- a/src/Integrals_Monoelec/pot_ao_ints.irp.f +++ b/src/Integrals_Monoelec/pot_ao_ints.irp.f @@ -185,7 +185,7 @@ include 'Utils/constants.include.F' enddo const_factor = dist*rho const = p * dist_integral - if(const_factor > 1000.d0)then + if(const_factor > 80.d0)then NAI_pol_mult = 0.d0 return endif diff --git a/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f b/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f index bfe10b91..6f1fd905 100644 --- a/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f +++ b/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f @@ -65,8 +65,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu !$OMP wall_1) !$ thread_num = omp_get_thread_num() - - wall_0 = wall_1 !$OMP DO SCHEDULE (guided) do j = 1, ao_num @@ -104,6 +102,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu pseudo_n_k_transp (1,k), & pseudo_dz_k_transp(1,k), & A_center,power_A,alpha,B_center,power_B,beta,C_center) + enddo ao_pseudo_integral_local(i,j) = ao_pseudo_integral_local(i,j) +& ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c @@ -151,6 +150,12 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu call wall_time(wall_1) call cpu_time(cpu_1) thread_num = 0 +!write(34,*) 'xxxNONLOCxxx' +!write(34,*) ' pseudo_lmax,pseudo_kmax', pseudo_lmax,pseudo_kmax +!write(34,*) ' pseudo_v_kl_transp(1,0,k)', pseudo_v_kl_transp +!write(34,*) ' pseudo_n_kl_transp(1,0,k)', pseudo_n_kl_transp +!write(34,*) ' pseudo_dz_kl_transp(1,0,k)', pseudo_dz_kl_transp +!write(34,*) 'xxxNONLOCxxx' !$OMP PARALLEL & !$OMP DEFAULT (NONE) & @@ -164,9 +169,8 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu !$ thread_num = omp_get_thread_num() - wall_0 = wall_1 !$OMP DO SCHEDULE (guided) -! + do j = 1, ao_num num_A = ao_nucl(j) @@ -203,6 +207,15 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu pseudo_n_kl_transp(1,0,k), & pseudo_dz_kl_transp(1,0,k), & A_center,power_A,alpha,B_center,power_B,beta,C_center) +! write(34,*) i,j,k +! write(34,*) & +! A_center,power_A,alpha,B_center,power_B,beta,C_center, & +! Vpseudo(pseudo_lmax,pseudo_kmax, & +! pseudo_v_kl_transp(1,0,k), & +! pseudo_n_kl_transp(1,0,k), & +! pseudo_dz_kl_transp(1,0,k), & +! A_center,power_A,alpha,B_center,power_B,beta,C_center) +! write(34,*) '' enddo ao_pseudo_integral_non_local(i,j) = ao_pseudo_integral_non_local(i,j) +& ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c @@ -219,12 +232,12 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu endif endif enddo - + !$OMP END DO - + !$OMP END PARALLEL - - + + END_PROVIDER BEGIN_PROVIDER [ double precision, pseudo_v_k_transp, (pseudo_klocmax,nucl_num) ] diff --git a/src/Integrals_Monoelec/pseudopot.f90 b/src/Integrals_Monoelec/pseudopot.f90 index a69aa42d..d77b3ca0 100644 --- a/src/Integrals_Monoelec/pseudopot.f90 +++ b/src/Integrals_Monoelec/pseudopot.f90 @@ -15,10 +15,14 @@ double precision function Vps & implicit none integer n_a(3),n_b(3) double precision g_a,g_b,a(3),b(3),c(3) -integer lmax,kmax,n_kl(kmax,0:lmax) -double precision v_kl(kmax,0:lmax),dz_kl(kmax,0:lmax) -integer klocmax,n_k(klocmax) -double precision v_k(klocmax),dz_k(klocmax) +integer kmax_max,lmax_max +parameter (kmax_max=2,lmax_max=2) +integer lmax,kmax,n_kl(kmax_max,0:lmax_max) +double precision v_kl(kmax_max,0:lmax_max),dz_kl(kmax_max,0:lmax_max) +integer klocmax_max +parameter (klocmax_max=10) +integer klocmax,n_k(klocmax_max) +double precision v_k(klocmax_max),dz_k(klocmax_max) double precision Vloc,Vpseudo Vps=Vloc(klocmax,v_k,n_k,dz_k,a,n_a,g_a,b,n_b,g_b,c) & @@ -32,10 +36,13 @@ double precision function Vps_num & implicit none integer n_a(3),n_b(3) double precision g_a,g_b,a(3),b(3),c(3),rmax -integer lmax,kmax,n_kl(kmax,0:lmax) -double precision v_kl(kmax,0:lmax),dz_kl(kmax,0:lmax) -integer klocmax,n_k(klocmax) -double precision v_k(klocmax),dz_k(klocmax) +integer kmax_max,lmax_max +parameter (kmax_max=2,lmax_max=2) +integer lmax,kmax,n_kl(kmax_max,0:lmax_max) +double precision v_kl(kmax_max,0:lmax_max),dz_kl(kmax_max,0:lmax_max) +integer klocmax_max;parameter (klocmax_max=10) +integer klocmax,n_k(klocmax_max) +double precision v_k(klocmax_max),dz_k(klocmax_max) double precision Vloc_num,Vpseudo_num,v1,v2 integer npts,nptsgrid nptsgrid=50 @@ -47,9 +54,11 @@ end double precision function Vloc_num(npts_over,xmax,klocmax,v_k,n_k,dz_k,a,n_a,g_a,b,n_b,g_b,c) implicit none +integer klocmax_max +parameter (klocmax_max=10) integer klocmax -double precision v_k(klocmax),dz_k(klocmax) -integer n_k(klocmax) +double precision v_k(klocmax_max),dz_k(klocmax_max) +integer n_k(klocmax_max) integer npts_over,ix,iy,iz double precision xmax,dx,x,y,z double precision a(3),b(3),c(3),term,r,orb_phi,g_a,g_b,ac(3),bc(3) @@ -696,9 +705,12 @@ end double precision function Vloc(klocmax,v_k,n_k,dz_k,a,n_a,g_a,b,n_b,g_b,c) implicit none +integer klocmax_max,lmax_max,ntot_max +parameter (klocmax_max=10,lmax_max=2) +parameter (ntot_max=10) integer klocmax -double precision v_k(klocmax),dz_k(klocmax),crochet,bigA -integer n_k(klocmax) +double precision v_k(klocmax_max),dz_k(klocmax_max),crochet,bigA +integer n_k(klocmax_max) double precision a(3),g_a,b(3),g_b,c(3),d(3) integer n_a(3),n_b(3),ntotA,ntotB,ntot,m integer i,l,k,ktot,k1,k2,k3,k1p,k2p,k3p @@ -707,7 +719,6 @@ double precision,allocatable :: array_R_loc(:,:,:) double precision,allocatable :: array_coefs(:,:,:,:,:,:) double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg - fourpi=4.d0*dacos(-1.d0) f=fourpi**1.5d0 ac=dsqrt((a(1)-c(1))**2+(a(2)-c(2))**2+(a(3)-c(3))**2) @@ -744,8 +755,8 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg dreal=2.d0*d2 - allocate (array_R_loc(-2:ntot+klocmax,klocmax,0:ntot)) - allocate (array_coefs(0:ntot,0:ntot,0:ntot,0:ntot,0:ntot,0:ntot)) + allocate (array_R_loc(-2:ntot_max+klocmax_max,klocmax_max,0:ntot_max)) + allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max)) do ktot=-2,ntotA+ntotB+klocmax do l=0,ntot @@ -2100,7 +2111,9 @@ end ! r : Distance between the Atomic Orbital center and the considered point double precision function ylm_orb(l,m,c,a,n_a,g_a,r) implicit none -integer lmax_max +integer lmax_max,ntot_max +parameter (lmax_max=2) +parameter (ntot_max=14) integer l,m double precision a(3),g_a,c(3) double precision prod,binom_func,accu,bigI,ylm,bessel_mod @@ -2118,6 +2131,7 @@ factor=fourpi*dexp(-arg) areal=2.d0*g_a*ac ntotA=n_a(1)+n_a(2)+n_a(3) +if(ntotA.gt.ntot_max)stop 'increase ntot_max' if(ac.eq.0.d0)then ylm_orb=dsqrt(fourpi)*r**ntotA*dexp(-g_a*r**2)*bigI(0,0,l,m,n_a(1),n_a(2),n_a(3)) diff --git a/src/Integrals_Monoelec/read_write.irp.f b/src/Integrals_Monoelec/read_write.irp.f index 0e758740..697bf356 100644 --- a/src/Integrals_Monoelec/read_write.irp.f +++ b/src/Integrals_Monoelec/read_write.irp.f @@ -1,6 +1,5 @@ BEGIN_PROVIDER [ logical, read_ao_one_integrals ] &BEGIN_PROVIDER [ logical, read_mo_one_integrals ] -&BEGIN_PROVIDER [ logical, read_only_mo_one_integrals ] &BEGIN_PROVIDER [ logical, write_ao_one_integrals ] &BEGIN_PROVIDER [ logical, write_mo_one_integrals ] @@ -22,14 +21,10 @@ write_ao_one_integrals = .False. else - print *, 'monoelec_integrals/disk_access_ao_integrals has a wrong type' + print *, 'bielec_integrals/disk_access_ao_integrals has a wrong type' stop 1 endif - - if (disk_access_only_mo_one_integrals.EQ.'Read')then - read_only_mo_one_integrals = .True. - endif if (disk_access_mo_one_integrals.EQ.'Read') then read_mo_one_integrals = .True. @@ -44,7 +39,7 @@ write_mo_one_integrals = .False. else - print *, 'monoelec_integrals/disk_access_mo_integrals has a wrong type' + print *, 'bielec_integrals/disk_access_mo_integrals has a wrong type' stop 1 endif diff --git a/src/MO_Basis/EZFIO.cfg b/src/MO_Basis/EZFIO.cfg index 368b70a0..5aec39e0 100644 --- a/src/MO_Basis/EZFIO.cfg +++ b/src/MO_Basis/EZFIO.cfg @@ -20,13 +20,7 @@ doc: MO occupation numbers interface: ezfio size: (mo_basis.mo_tot_num) -[mo_class] -type: character*(32) -doc: c: core, i: inactive, a: active, v: virtual, d: deleted -interface: ezfio, provider -size: (mo_basis.mo_tot_num) - [ao_md5] type: character*(32) doc: Ao_md5 -interface: ezfio +interface: ezfio \ No newline at end of file diff --git a/src/MO_Basis/ao_ortho_canonical.irp.f b/src/MO_Basis/ao_ortho_canonical.irp.f index 48341129..95a771b0 100644 --- a/src/MO_Basis/ao_ortho_canonical.irp.f +++ b/src/MO_Basis/ao_ortho_canonical.irp.f @@ -42,7 +42,7 @@ 9;; END_TEMPLATE case default - stop 'Error in ao_cart_to_sphe : angular momentum too high' + stop 'Error in ao_cart_to_sphe' end select enddo diff --git a/src/MO_Basis/cholesky_mo.irp.f b/src/MO_Basis/cholesky_mo.irp.f index 774198a3..97b6abd2 100644 --- a/src/MO_Basis/cholesky_mo.irp.f +++ b/src/MO_Basis/cholesky_mo.irp.f @@ -1,20 +1,8 @@ subroutine cholesky_mo(n,m,P,LDP,C,LDC,tol_in,rank) implicit none BEGIN_DOC -! Cholesky decomposition of AO Density matrix -! -! n : Number of AOs - -! m : Number of MOs -! -! P(LDP,n) : Density matrix in AO basis -! -! C(LDC,m) : MOs -! -! tol_in : tolerance -! -! rank : Nomber of local MOs (output) -! +! Cholesky decomposition of AO Density matrix to +! generate MOs END_DOC integer, intent(in) :: n,m, LDC, LDP double precision, intent(in) :: P(LDP,n) @@ -27,6 +15,9 @@ subroutine cholesky_mo(n,m,P,LDP,C,LDC,tol_in,rank) integer :: ipiv(n) double precision:: tol double precision, allocatable :: W(:,:), work(:) + !DEC$ ATTRIBUTES ALIGN: 32 :: W + !DEC$ ATTRIBUTES ALIGN: 32 :: work + !DEC$ ATTRIBUTES ALIGN: 32 :: ipiv allocate(W(LDC,n),work(2*n)) tol=tol_in @@ -50,121 +41,40 @@ subroutine cholesky_mo(n,m,P,LDP,C,LDC,tol_in,rank) deallocate(W,work) end -!subroutine svd_mo(n,m,P,LDP,C,LDC) -!implicit none -!BEGIN_DOC -! Singular value decomposition of the AO Density matrix -! -! n : Number of AOs - -! m : Number of MOs -! -! P(LDP,n) : Density matrix in AO basis -! -! C(LDC,m) : MOs -! -! tol_in : tolerance -! -! rank : Nomber of local MOs (output) -! -!END_DOC -!integer, intent(in) :: n,m, LDC, LDP -!double precision, intent(in) :: P(LDP,n) -!double precision, intent(out) :: C(LDC,m) - -!integer :: info -!integer :: i,k -!integer :: ipiv(n) -!double precision:: tol -!double precision, allocatable :: W(:,:), work(:) - -!allocate(W(LDC,n),work(2*n)) -!call svd(P,LDP,C,LDC,W,size(W,1),m,n) - -!deallocate(W,work) -!end - -subroutine svd_mo(n,m,P,LDP,C,LDC) +BEGIN_PROVIDER [ double precision, mo_density_matrix, (mo_tot_num_align, mo_tot_num) ] implicit none BEGIN_DOC -! Singular value decomposition of the AO Density matrix -! -! n : Number of AOs -! -! m : Number of MOs -! -! P(LDP,n) : Density matrix in AO basis -! -! C(LDC,m) : MOs -! + ! Density matrix in MO basis END_DOC - integer, intent(in) :: n,m, LDC, LDP - double precision, intent(in) :: P(LDP,n) - double precision, intent(out) :: C(LDC,m) - - integer :: info - integer :: i,k - integer :: ipiv(n) - double precision:: tol - double precision, allocatable :: W(:,:), work(:), D(:) - - allocate(W(LDC,n),work(2*n),D(n)) - print*, '' - do i = 1, n - print*, P(i,i) + integer :: i,j,k + mo_density_matrix = 0.d0 + do k=1,mo_tot_num + if (mo_occ(k) == 0.d0) then + cycle + endif + do j=1,ao_num + do i=1,ao_num + mo_density_matrix(i,j) = mo_density_matrix(i,j) + & + mo_occ(k) * mo_coef(i,k) * mo_coef(j,k) + enddo + enddo enddo - call svd(P,LDP,C,LDC,D,W,size(W,1),m,n) - double precision :: accu - accu = 0.d0 - print*, 'm',m - do i = 1, m - print*, D(i) - accu += D(i) - enddo - print*,'Sum of D',accu +END_PROVIDER - deallocate(W,work) -end - -subroutine svd_mo_new(n,m,m_physical,P,LDP,C,LDC) +BEGIN_PROVIDER [ double precision, mo_density_matrix_virtual, (mo_tot_num_align, mo_tot_num) ] implicit none BEGIN_DOC -! Singular value decomposition of the AO Density matrix -! -! n : Number of AOs - -! m : Number of MOs -! -! P(LDP,n) : Density matrix in AO basis -! -! C(LDC,m) : MOs -! -! tol_in : tolerance -! -! rank : Nomber of local MOs (output) -! + ! Density matrix in MO basis (virtual MOs) END_DOC - integer, intent(in) :: n,m,m_physical, LDC, LDP - double precision, intent(in) :: P(LDP,n) - double precision, intent(out) :: C(LDC,m) - - integer :: info - integer :: i,k - integer :: ipiv(n) - double precision:: tol - double precision, allocatable :: W(:,:), work(:), D(:) - - allocate(W(LDC,n),work(2*n),D(n)) - call svd(P,LDP,C,LDC,D,W,size(W,1),m_physical,n) - double precision :: accu - accu = 0.d0 - print*, 'm',m_physical - do i = 1, m_physical - print*, D(i) - accu += D(i) + integer :: i,j,k + mo_density_matrix_virtual = 0.d0 + do k=1,mo_tot_num + do j=1,ao_num + do i=1,ao_num + mo_density_matrix_virtual(i,j) = mo_density_matrix_virtual(i,j) + & + (2.d0-mo_occ(k)) * mo_coef(i,k) * mo_coef(j,k) + enddo + enddo enddo - print*,'Sum of D',accu - - deallocate(W,work) -end +END_PROVIDER diff --git a/src/MO_Basis/mos.irp.f b/src/MO_Basis/mos.irp.f index 56ab8d2f..69abf7b3 100644 --- a/src/MO_Basis/mos.irp.f +++ b/src/MO_Basis/mos.irp.f @@ -181,146 +181,24 @@ subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao) allocate ( T(mo_tot_num_align,ao_num) ) !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T -! SC call dgemm('N','N', ao_num, mo_tot_num, ao_num, & 1.d0, ao_overlap,size(ao_overlap,1), & mo_coef, size(mo_coef,1), & 0.d0, SC, ao_num_align) -! A.CS call dgemm('N','T', mo_tot_num, ao_num, mo_tot_num, & 1.d0, A_mo,LDA_mo, & SC, size(SC,1), & 0.d0, T, mo_tot_num_align) -! SC.A.CS call dgemm('N','N', ao_num, ao_num, mo_tot_num, & 1.d0, SC,size(SC,1), & T, mo_tot_num_align, & 0.d0, A_ao, LDA_ao) -! C(S.A.S)C -! SC.A.CS deallocate(T,SC) end - -subroutine mo_to_ao_s_inv_1_2(A_mo,LDA_mo,A_ao,LDA_ao) - implicit none - BEGIN_DOC - ! Transform A from the MO basis to the AO basis using the S^{-1} matrix - ! S^{-1} C A C^{+} S^{-1} - END_DOC - integer, intent(in) :: LDA_ao,LDA_mo - double precision, intent(in) :: A_mo(LDA_mo) - double precision, intent(out) :: A_ao(LDA_ao) - double precision, allocatable :: T(:,:), SC_inv_1_2(:,:) - - allocate ( SC_inv_1_2(ao_num_align,mo_tot_num) ) - allocate ( T(mo_tot_num_align,ao_num) ) - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T - -! SC_inv_1_2 = S^{-1}C - call dgemm('N','N', ao_num, mo_tot_num, ao_num, & - 1.d0, ao_overlap_inv_1_2,size(ao_overlap_inv_1_2,1), & - mo_coef, size(mo_coef,1), & - 0.d0, SC_inv_1_2, ao_num_align) - -! T = A.(SC_inv_1_2)^{+} - call dgemm('N','T', mo_tot_num, ao_num, mo_tot_num, & - 1.d0, A_mo,LDA_mo, & - SC_inv_1_2, size(SC_inv_1_2,1), & - 0.d0, T, mo_tot_num_align) - -! SC_inv_1_2.A.CS - call dgemm('N','N', ao_num, ao_num, mo_tot_num, & - 1.d0, SC_inv_1_2,size(SC_inv_1_2,1), & - T, mo_tot_num_align, & - 0.d0, A_ao, LDA_ao) - -! C(S.A.S)C -! SC_inv_1_2.A.CS - deallocate(T,SC_inv_1_2) -end - -subroutine mo_to_ao_s_1_2(A_mo,LDA_mo,A_ao,LDA_ao) - implicit none - BEGIN_DOC - ! Transform A from the MO basis to the AO basis using the S^{-1} matrix - ! S^{-1} C A C^{+} S^{-1} - END_DOC - integer, intent(in) :: LDA_ao,LDA_mo - double precision, intent(in) :: A_mo(LDA_mo) - double precision, intent(out) :: A_ao(LDA_ao) - double precision, allocatable :: T(:,:), SC_1_2(:,:) - - allocate ( SC_1_2(ao_num_align,mo_tot_num) ) - allocate ( T(mo_tot_num_align,ao_num) ) - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T - -! SC_1_2 = S^{-1}C - call dgemm('N','N', ao_num, mo_tot_num, ao_num, & - 1.d0, ao_overlap_1_2,size(ao_overlap_1_2,1), & - mo_coef, size(mo_coef,1), & - 0.d0, SC_1_2, ao_num_align) - -! T = A.(SC_1_2)^{+} - call dgemm('N','T', mo_tot_num, ao_num, mo_tot_num, & - 1.d0, A_mo,LDA_mo, & - SC_1_2, size(SC_1_2,1), & - 0.d0, T, mo_tot_num_align) - -! SC_1_2.A.CS - call dgemm('N','N', ao_num, ao_num, mo_tot_num, & - 1.d0, SC_1_2,size(SC_1_2,1), & - T, mo_tot_num_align, & - 0.d0, A_ao, LDA_ao) - -! C(S.A.S)C -! SC_1_2.A.CS - deallocate(T,SC_1_2) -end - - -subroutine mo_to_ao_s_inv(A_mo,LDA_mo,A_ao,LDA_ao) - implicit none - BEGIN_DOC - ! Transform A from the MO basis to the AO basis using the S^{-1} matrix - ! S^{-1} C A C^{+} S^{-1} - END_DOC - integer, intent(in) :: LDA_ao,LDA_mo - double precision, intent(in) :: A_mo(LDA_mo) - double precision, intent(out) :: A_ao(LDA_ao) - double precision, allocatable :: T(:,:), SC_inv(:,:) - - allocate ( SC_inv(ao_num_align,mo_tot_num) ) - allocate ( T(mo_tot_num_align,ao_num) ) - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T - -! SC_inv = S^{-1}C - call dgemm('N','N', ao_num, mo_tot_num, ao_num, & - 1.d0, ao_overlap_inv,size(ao_overlap_inv,1), & - mo_coef, size(mo_coef,1), & - 0.d0, SC_inv, ao_num_align) - -! T = A.(SC_inv)^{+} - call dgemm('N','T', mo_tot_num, ao_num, mo_tot_num, & - 1.d0, A_mo,LDA_mo, & - SC_inv, size(SC_inv,1), & - 0.d0, T, mo_tot_num_align) - -! SC_inv.A.CS - call dgemm('N','N', ao_num, ao_num, mo_tot_num, & - 1.d0, SC_inv,size(SC_inv,1), & - T, mo_tot_num_align, & - 0.d0, A_ao, LDA_ao) - -! C(S.A.S)C -! SC_inv.A.CS - deallocate(T,SC_inv) -end - - subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao) implicit none BEGIN_DOC @@ -380,4 +258,3 @@ subroutine mix_mo_jk(j,k) enddo end - diff --git a/src/MO_Basis/rotate_mos.irp.f b/src/MO_Basis/rotate_mos.irp.f deleted file mode 100644 index a1c03bcd..00000000 --- a/src/MO_Basis/rotate_mos.irp.f +++ /dev/null @@ -1,8 +0,0 @@ -program rotate - implicit none - integer :: iorb,jorb - print*, 'which mos would you like to rotate' - read(5,*)iorb,jorb - call mix_mo_jk(iorb,jorb) - call save_mos -end diff --git a/src/MO_Basis/utils.irp.f b/src/MO_Basis/utils.irp.f index 8afa8744..0f338877 100644 --- a/src/MO_Basis/utils.irp.f +++ b/src/MO_Basis/utils.irp.f @@ -88,7 +88,7 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign) enddo endif do i=1,m - write (output_mo_basis,'(I8,1X,F16.10)') i,eigvalues(i) + write (output_mo_basis,'(I8,X,F16.10)') i,eigvalues(i) enddo write (output_mo_basis,'(A)') '======== ================' write (output_mo_basis,'(A)') '' @@ -135,7 +135,7 @@ subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label) write (output_mo_basis,'(A)') '======== ================' do i=1,m - write (output_mo_basis,'(I8,1X,F16.10)') i,D(i) + write (output_mo_basis,'(I8,X,F16.10)') i,D(i) enddo write (output_mo_basis,'(A)') '======== ================' write (output_mo_basis,'(A)') '' @@ -215,7 +215,7 @@ subroutine mo_as_eigvectors_of_mo_matrix_sort_by_observable(matrix,observable,n, write (output_mo_basis,'(A)') '' write (output_mo_basis,'(A)') '======== ================' do i = 1, m - write (output_mo_basis,'(I8,1X,F16.10)') i,eigvalues(i) + write (output_mo_basis,'(I8,X,F16.10)') i,eigvalues(i) enddo write (output_mo_basis,'(A)') '======== ================' write (output_mo_basis,'(A)') '' @@ -272,13 +272,21 @@ subroutine give_all_mos_at_r(r,mos_array) implicit none double precision, intent(in) :: r(3) double precision, intent(out) :: mos_array(mo_tot_num) + call give_specific_mos_at_r(r,mos_array, mo_coef) +end + +subroutine give_specific_mos_at_r(r,mos_array, mo_coef_specific) + implicit none + double precision, intent(in) :: r(3) + double precision, intent(in) :: mo_coef_specific(ao_num_align, mo_tot_num) + double precision, intent(out) :: mos_array(mo_tot_num) double precision :: aos_array(ao_num),accu integer :: i,j call give_all_aos_at_r(r,aos_array) do i = 1, mo_tot_num accu = 0.d0 do j = 1, ao_num - accu += mo_coef(j,i) * aos_array(j) + accu += mo_coef_specific(j,i) * aos_array(j) enddo mos_array(i) = accu enddo diff --git a/src/Nuclei/nuclei.irp.f b/src/Nuclei/nuclei.irp.f index 34fae989..a8def602 100644 --- a/src/Nuclei/nuclei.irp.f +++ b/src/Nuclei/nuclei.irp.f @@ -37,8 +37,8 @@ BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num_aligned,3) ] enddo deallocate(buffer) - character*(64), parameter :: f = '(A16, 4(1X,F12.6))' - character*(64), parameter :: ft= '(A16, 4(1X,A12 ))' + character*(64), parameter :: f = '(A16, 4(X,F12.6))' + character*(64), parameter :: ft= '(A16, 4(X,A12 ))' double precision, parameter :: a0= 0.529177249d0 call write_time(output_Nuclei) write(output_Nuclei,'(A)') '' @@ -169,7 +169,7 @@ END_PROVIDER 'Nuclear repulsion energy') END_PROVIDER -BEGIN_PROVIDER [ character*(128), element_name, (78)] +BEGIN_PROVIDER [ character*(128), element_name, (36)] BEGIN_DOC ! Array of the name of element, sorted by nuclear charge (integer) END_DOC @@ -209,47 +209,4 @@ BEGIN_PROVIDER [ character*(128), element_name, (78)] element_name(34) = 'Se' element_name(35) = 'Br' element_name(36) = 'Kr' - element_name(37) = 'Rb' - element_name(38) = 'Sr' - element_name(39) = 'Y' - element_name(40) = 'Zr' - element_name(41) = 'Nb' - element_name(42) = 'Mo' - element_name(43) = 'Tc' - element_name(44) = 'Ru' - element_name(45) = 'Rh' - element_name(46) = 'Pd' - element_name(47) = 'Ag' - element_name(48) = 'Cd' - element_name(49) = 'In' - element_name(50) = 'Sn' - element_name(51) = 'Sb' - element_name(52) = 'Te' - element_name(53) = 'I' - element_name(54) = 'Xe' - element_name(55) = 'Cs' - element_name(56) = 'Ba' - element_name(57) = 'La' - element_name(58) = 'Ce' - element_name(59) = 'Pr' - element_name(60) = 'Nd' - element_name(61) = 'Pm' - element_name(62) = 'Sm' - element_name(63) = 'Eu' - element_name(64) = 'Gd' - element_name(65) = 'Tb' - element_name(66) = 'Dy' - element_name(67) = 'Ho' - element_name(68) = 'Er' - element_name(69) = 'Tm' - element_name(70) = 'Yb' - element_name(71) = 'Lu' - element_name(72) = 'Hf' - element_name(73) = 'Ta' - element_name(74) = 'W' - element_name(75) = 'Re' - element_name(76) = 'Os' - element_name(77) = 'Ir' - element_name(78) = 'Pt' - END_PROVIDER diff --git a/src/Utils/LinearAlgebra.irp.f b/src/Utils/LinearAlgebra.irp.f index 32090f01..44a15ddf 100644 --- a/src/Utils/LinearAlgebra.irp.f +++ b/src/Utils/LinearAlgebra.irp.f @@ -19,10 +19,6 @@ subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n) double precision,allocatable :: A_tmp(:,:) allocate (A_tmp(LDA,n)) - print*, '' - do i = 1, n - print*, A(i,i) - enddo A_tmp = A ! Find optimal size for temp arrays @@ -30,7 +26,7 @@ subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n) lwork = -1 call dgesvd('A','A', m, n, A_tmp, LDA, & D, U, LDU, Vt, LDVt, work, lwork, info) - lwork = int(work(1)) + lwork = work(1) deallocate(work) allocate(work(lwork)) @@ -153,11 +149,11 @@ subroutine ortho_qr(A,LDA,m,n) allocate (jpvt(n), tau(n), work(1)) LWORK=-1 call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO ) - LWORK=2*int(WORK(1)) + LWORK=2*WORK(1) deallocate(WORK) allocate(WORK(LWORK)) - call dgeqrf(m, n, A, LDA, TAU, WORK, LWORK, INFO ) - call dorgqr(m, n, n, A, LDA, tau, WORK, LWORK, INFO) + call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO ) + call dorgqr(m, n, n, A, LDA, tau, WORK, LWORK, INFO) deallocate(WORK,jpvt,tau) end @@ -297,7 +293,7 @@ subroutine get_pseudo_inverse(A,m,n,C,LDA) print *, info, ': SVD failed' stop endif - lwork = int(work(1)) + lwork = work(1) deallocate(work) allocate(work(lwork)) call dgesvd('S','A', m, n, A_tmp, m,D,U,m,Vt,n,work,lwork,info) diff --git a/src/Utils/angular_integration.irp.f b/src/Utils/angular_integration.irp.f index 757508a1..1efd4abc 100644 --- a/src/Utils/angular_integration.irp.f +++ b/src/Utils/angular_integration.irp.f @@ -4,7 +4,7 @@ BEGIN_PROVIDER [integer, degree_max_integration_lebedev] ! needed for the angular integration according to LEBEDEV formulae END_DOC implicit none - degree_max_integration_lebedev= 13 + degree_max_integration_lebedev= 15 END_PROVIDER @@ -644,14 +644,14 @@ END_PROVIDER weights_angular_integration_lebedev(16) = 0.016604069565742d0 weights_angular_integration_lebedev(17) = 0.016604069565742d0 weights_angular_integration_lebedev(18) = 0.016604069565742d0 - weights_angular_integration_lebedev(19) = 0.029586038961039d0 - weights_angular_integration_lebedev(20) = 0.029586038961039d0 - weights_angular_integration_lebedev(21) = 0.029586038961039d0 - weights_angular_integration_lebedev(22) = 0.029586038961039d0 - weights_angular_integration_lebedev(23) = 0.029586038961039d0 - weights_angular_integration_lebedev(24) = 0.029586038961039d0 - weights_angular_integration_lebedev(25) = 0.029586038961039d0 - weights_angular_integration_lebedev(26) = 0.029586038961039d0 + weights_angular_integration_lebedev(19) = -0.029586038961039d0 + weights_angular_integration_lebedev(20) = -0.029586038961039d0 + weights_angular_integration_lebedev(21) = -0.029586038961039d0 + weights_angular_integration_lebedev(22) = -0.029586038961039d0 + weights_angular_integration_lebedev(23) = -0.029586038961039d0 + weights_angular_integration_lebedev(24) = -0.029586038961039d0 + weights_angular_integration_lebedev(25) = -0.029586038961039d0 + weights_angular_integration_lebedev(26) = -0.029586038961039d0 weights_angular_integration_lebedev(27) = 0.026576207082159d0 weights_angular_integration_lebedev(28) = 0.026576207082159d0 weights_angular_integration_lebedev(29) = 0.026576207082159d0 diff --git a/src/Utils/constants.include.F b/src/Utils/constants.include.F index 4655a4fc..991ef80a 100644 --- a/src/Utils/constants.include.F +++ b/src/Utils/constants.include.F @@ -1,6 +1,5 @@ integer, parameter :: max_dim = 511 integer, parameter :: SIMD_vector = 32 -integer, parameter :: N_int_max = 16 double precision, parameter :: pi = dacos(-1.d0) double precision, parameter :: sqpi = dsqrt(dacos(-1.d0)) @@ -10,8 +9,3 @@ double precision, parameter :: dtwo_pi = 2.d0*dacos(-1.d0) double precision, parameter :: inv_sq_pi = 1.d0/dsqrt(dacos(-1.d0)) double precision, parameter :: inv_sq_pi_2 = 0.5d0/dsqrt(dacos(-1.d0)) double precision, parameter :: thresh = 1.d-15 -double precision, parameter :: cx_lda = -0.73855876638202234d0 -double precision, parameter :: c_2_4_3 = 2.5198420997897464d0 -double precision, parameter :: cst_lda = -0.93052573634909996d0 -double precision, parameter :: c_4_3 = 1.3333333333333333d0 -double precision, parameter :: c_1_3 = 0.3333333333333333d0 diff --git a/src/Utils/invert.irp.f b/src/Utils/invert.irp.f deleted file mode 100644 index 4c626cca..00000000 --- a/src/Utils/invert.irp.f +++ /dev/null @@ -1,19 +0,0 @@ -subroutine invert_matrix(A,LDA,na,A_inv,LDA_inv) -implicit none -double precision, intent(in) :: A (LDA,na) -integer, intent(in) :: LDA, LDA_inv -integer, intent(in) :: na -double precision, intent(out) :: A_inv (LDA_inv,na) - - double precision :: work(LDA_inv*max(na,64)) -!DIR$ ATTRIBUTES ALIGN: $IRP_ALIGN :: work - integer :: inf - integer :: ipiv(LDA_inv) -!DIR$ ATTRIBUTES ALIGN: $IRP_ALIGN :: ipiv - integer :: lwork - A_inv(1:na,1:na) = A(1:na,1:na) - call dgetrf(na, na, A_inv, LDA_inv, ipiv, inf ) - lwork = SIZE(work) - call dgetri(na, A_inv, LDA_inv, ipiv, work, lwork, inf ) -end - diff --git a/src/Utils/map_functions.irp.f b/src/Utils/map_functions.irp.f index 0378c253..68ba342c 100644 --- a/src/Utils/map_functions.irp.f +++ b/src/Utils/map_functions.irp.f @@ -73,11 +73,10 @@ subroutine map_load_from_disk(filename,map) implicit none character*(*), intent(in) :: filename type(map_type), intent(inout) :: map - double precision :: x type(c_ptr) :: c_pointer(3) integer :: fd(3) - integer*8 :: i,k,l - integer*4 :: j,n_elements + integer*8 :: i,k + integer :: n_elements @@ -96,34 +95,20 @@ subroutine map_load_from_disk(filename,map) call mmap(trim(filename)//'_consolidated_value', (/ map % n_elements /), integral_kind, fd(3), .True., c_pointer(3)) call c_f_pointer(c_pointer(3),map % consolidated_value, (/ map % n_elements /)) - l = 0_8 k = 1_8 - x = 0.d0 do i=0_8, map % map_size deallocate(map % map(i) % value) deallocate(map % map(i) % key) map % map(i) % value => map % consolidated_value ( map % consolidated_idx (i+1) :) map % map(i) % key => map % consolidated_key ( map % consolidated_idx (i+1) :) map % map(i) % sorted = .True. - n_elements = int( map % consolidated_idx (i+2) - k, 4) + n_elements = map % consolidated_idx (i+2) - k k = map % consolidated_idx (i+2) map % map(i) % map_size = n_elements map % map(i) % n_elements = n_elements - ! Load memory from disk - do j=1,n_elements - x = x + map % map(i) % value(j) - l = iand(l,int(map % map(i) % key(j),8)) - if (map % map(i) % value(j) > 1.e30) then - stop 'Error in integrals file' - endif - if (map % map(i) % key(j) < 0) then - stop 'Error in integrals file' - endif - enddo enddo - map % sorted = x>0 .or. l == 0_8 map % n_elements = k-1 - map % sorted = map % sorted .or. .True. + map % sorted = .True. map % consolidated = .True. end diff --git a/src/Utils/map_module.f90 b/src/Utils/map_module.f90 index ac16f97e..80260233 100644 --- a/src/Utils/map_module.f90 +++ b/src/Utils/map_module.f90 @@ -53,17 +53,17 @@ module map_module end module map_module -double precision function map_mb(map) +real function map_mb(map) use map_module use omp_lib implicit none type (map_type), intent(in) :: map integer(map_size_kind) :: i - map_mb = dble(8+map_size_kind+map_size_kind+omp_lock_kind+4) + map_mb = 8+map_size_kind+map_size_kind+omp_lock_kind+4 do i=0,map%map_size - map_mb = map_mb + dble(map%map(i)%map_size*(cache_key_kind+integral_kind) +& - 8+8+4+cache_map_size_kind+cache_map_size_kind+omp_lock_kind) + map_mb = map_mb + map%map(i)%map_size*(cache_key_kind+integral_kind) +& + 8+8+4+cache_map_size_kind+cache_map_size_kind+omp_lock_kind enddo map_mb = map_mb / (1024.d0*1024.d0) end @@ -406,8 +406,8 @@ subroutine map_update(map, key, value, sze, thr) call cache_map_reallocate(local_map, local_map%n_elements + local_map%n_elements) call cache_map_shrink(local_map,thr) endif - cache_key = int(iand(key(i),map_mask),2) - local_map%n_elements = local_map%n_elements + 1 + cache_key = iand(key(i),map_mask) + local_map%n_elements = local_map%n_elements + 1_8 local_map%value(local_map%n_elements) = value(i) local_map%key(local_map%n_elements) = cache_key local_map%sorted = .False. @@ -464,7 +464,7 @@ subroutine map_append(map, key, value, sze) if (n_elements == map%map(idx_cache)%map_size) then call cache_map_reallocate(map%map(idx_cache), n_elements+ ishft(n_elements,-1)) endif - cache_key = int(iand(key(i),map_mask),2) + cache_key = iand(key(i),map_mask) map%map(idx_cache)%value(n_elements) = value(i) map%map(idx_cache)%key(n_elements) = cache_key map%map(idx_cache)%n_elements = n_elements @@ -615,7 +615,7 @@ subroutine search_key_big_interval(key,X,sze,idx,ibegin_in,iend_in) idx = -1 return endif - cache_key = int(iand(key,map_mask),2) + cache_key = iand(key,map_mask) ibegin = min(ibegin_in,sze) iend = min(iend_in,sze) if ((cache_key > X(ibegin)) .and. (cache_key < X(iend))) then @@ -723,7 +723,7 @@ subroutine search_key_value_big_interval(key,value,X,Y,sze,idx,ibegin_in,iend_in value = 0.d0 return endif - cache_key = int(iand(key,map_mask),2) + cache_key = iand(key,map_mask) ibegin = min(ibegin_in,sze) iend = min(iend_in,sze) if ((cache_key > X(ibegin)) .and. (cache_key < X(iend))) then diff --git a/src/Utils/sort.irp.f b/src/Utils/sort.irp.f index dc91ab3a..dd7fbc33 100644 --- a/src/Utils/sort.irp.f +++ b/src/Utils/sort.irp.f @@ -292,17 +292,18 @@ BEGIN_TEMPLATE ! contains the new order of the elements. ! iradix should be -1 in input. END_DOC - integer*$int_type, intent(in) :: isize - integer*$int_type, intent(inout) :: iorder(isize) - integer*$type, intent(inout) :: x(isize) + $int_type, intent(in) :: isize + $int_type, intent(inout) :: iorder(isize) + $type, intent(inout) :: x(isize) integer, intent(in) :: iradix integer :: iradix_new - integer*$type, allocatable :: x2(:), x1(:) - integer*$type :: i4 - integer*$int_type, allocatable :: iorder1(:),iorder2(:) - integer*$int_type :: i0, i1, i2, i3, i + $type, allocatable :: x2(:), x1(:) + $type :: i4 + $int_type, allocatable :: iorder1(:),iorder2(:) + $int_type :: i0, i1, i2, i3, i integer, parameter :: integer_size=$octets - integer*$type :: mask + $type, parameter :: zero=$zero + $type :: mask integer :: nthreads, omp_get_num_threads !DIR$ ATTRIBUTES ALIGN : 128 :: iorder1,iorder2, x2, x1 @@ -310,16 +311,16 @@ BEGIN_TEMPLATE ! Find most significant bit - i0 = 0_$int_type - i4 = -1_$type + i0 = 0_8 + i4 = -1_8 do i=1,isize i4 = max(i4,x(i)) enddo - i3 = int(i4,$int_type) + i3 = i4 ! Type conversion iradix_new = integer_size-1-leadz(i3) - mask = ibset(0_$type,iradix_new) + mask = ibset(zero,iradix_new) nthreads = 1 ! nthreads = 1+ishft(omp_get_num_threads(),-1) @@ -330,22 +331,22 @@ BEGIN_TEMPLATE stop endif - i1=1_$int_type - i2=1_$int_type + i1=1_8 + i2=1_8 do i=1,isize - if (iand(mask,x(i)) == 0_$type) then + if (iand(mask,x(i)) == zero) then iorder1(i1) = iorder(i) x1(i1) = x(i) - i1 = i1+1_$int_type + i1 = i1+1_8 else iorder2(i2) = iorder(i) x2(i2) = x(i) - i2 = i2+1_$int_type + i2 = i2+1_8 endif enddo - i1=i1-1_$int_type - i2=i2-1_$int_type + i1=i1-1_8 + i2=i2-1_8 do i=1,i1 iorder(i0+i) = iorder1(i) @@ -398,12 +399,12 @@ BEGIN_TEMPLATE endif - mask = ibset(0_$type,iradix) + mask = ibset(zero,iradix) i0=1 i1=1 do i=1,isize - if (iand(mask,x(i)) == 0_$type) then + if (iand(mask,x(i)) == zero) then iorder(i0) = iorder(i) x(i0) = x(i) i0 = i0+1 @@ -442,12 +443,12 @@ BEGIN_TEMPLATE end -SUBST [ X, type, octets, is_big, big, int_type ] - i ; 4 ; 32 ; .False. ; ; 4 ;; - i8 ; 8 ; 32 ; .False. ; ; 4 ;; - i2 ; 2 ; 32 ; .False. ; ; 4 ;; - i ; 4 ; 64 ; .True. ; _big ; 8 ;; - i8 ; 8 ; 64 ; .True. ; _big ; 8 ;; +SUBST [ X, type, octets, is_big, big, int_type, zero ] + i ; integer ; 32 ; .False. ; ; integer ; 0;; + i8 ; integer*8 ; 32 ; .False. ; ; integer ; 0_8;; + i2 ; integer*2 ; 32 ; .False. ; ; integer ; 0;; + i ; integer ; 64 ; .True. ; _big ; integer*8 ; 0 ;; + i8 ; integer*8 ; 64 ; .True. ; _big ; integer*8 ; 0_8 ;; END_TEMPLATE diff --git a/src/ZMQ/utils.irp.f b/src/ZMQ/utils.irp.f index 91ed9200..3177d3e3 100644 --- a/src/ZMQ/utils.irp.f +++ b/src/ZMQ/utils.irp.f @@ -1,8 +1,11 @@ use f77_zmq use omp_lib - BEGIN_PROVIDER [ integer(ZMQ_PTR), zmq_context ] -&BEGIN_PROVIDER [ integer(omp_lock_kind), zmq_lock ] +integer, pointer :: thread_id +integer(omp_lock_kind) :: zmq_lock + + +BEGIN_PROVIDER [ integer(ZMQ_PTR), zmq_context ] use f77_zmq implicit none BEGIN_DOC @@ -91,7 +94,7 @@ subroutine switch_qp_run_to_master print *, 'This run should be started with the qp_run command' stop -1 endif - qp_run_address = adjustl(buffer) + qp_run_address = trim(buffer) print *, 'Switched to qp_run master : ', trim(qp_run_address) integer :: i @@ -232,8 +235,8 @@ function new_zmq_pull_socket() if (zmq_context == 0_ZMQ_PTR) then stop 'zmq_context is uninitialized' endif -! new_zmq_pull_socket = f77_zmq_socket(zmq_context, ZMQ_PULL) - new_zmq_pull_socket = f77_zmq_socket(zmq_context, ZMQ_REP) + new_zmq_pull_socket = f77_zmq_socket(zmq_context, ZMQ_PULL) +! new_zmq_pull_socket = f77_zmq_socket(zmq_context, ZMQ_REP) call omp_unset_lock(zmq_lock) if (new_zmq_pull_socket == 0_ZMQ_PTR) then stop 'Unable to create zmq pull socket' @@ -309,8 +312,8 @@ function new_zmq_push_socket(thread) if (zmq_context == 0_ZMQ_PTR) then stop 'zmq_context is uninitialized' endif -! new_zmq_push_socket = f77_zmq_socket(zmq_context, ZMQ_PUSH) - new_zmq_push_socket = f77_zmq_socket(zmq_context, ZMQ_REQ) + new_zmq_push_socket = f77_zmq_socket(zmq_context, ZMQ_PUSH) +! new_zmq_push_socket = f77_zmq_socket(zmq_context, ZMQ_REQ) call omp_unset_lock(zmq_lock) if (new_zmq_push_socket == 0_ZMQ_PTR) then stop 'Unable to create zmq push socket' @@ -404,9 +407,7 @@ subroutine end_zmq_sub_socket(zmq_socket_sub) integer(ZMQ_PTR), intent(in) :: zmq_socket_sub integer :: rc - call omp_set_lock(zmq_lock) rc = f77_zmq_close(zmq_socket_sub) - call omp_unset_lock(zmq_lock) if (rc /= 0) then print *, 'f77_zmq_close(zmq_socket_sub)' stop 'error' @@ -425,9 +426,7 @@ subroutine end_zmq_pair_socket(zmq_socket_pair) integer :: rc character*(8), external :: zmq_port - call omp_set_lock(zmq_lock) rc = f77_zmq_close(zmq_socket_pair) - call omp_unset_lock(zmq_lock) if (rc /= 0) then print *, 'f77_zmq_close(zmq_socket_pair)' stop 'error' @@ -445,9 +444,7 @@ subroutine end_zmq_pull_socket(zmq_socket_pull) integer :: rc character*(8), external :: zmq_port - call omp_set_lock(zmq_lock) rc = f77_zmq_close(zmq_socket_pull) - call omp_unset_lock(zmq_lock) if (rc /= 0) then print *, 'f77_zmq_close(zmq_socket_pull)' stop 'error' @@ -472,9 +469,7 @@ subroutine end_zmq_push_socket(zmq_socket_push,thread) stop 'Unable to set ZMQ_LINGER on push socket' endif - call omp_set_lock(zmq_lock) rc = f77_zmq_close(zmq_socket_push) - call omp_unset_lock(zmq_lock) if (rc /= 0) then print *, 'f77_zmq_close(zmq_socket_push)' stop 'error' @@ -505,17 +500,10 @@ subroutine new_parallel_job(zmq_to_qp_run_socket,name_in) integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket integer(ZMQ_PTR), intent(out) :: zmq_to_qp_run_socket - call omp_set_lock(zmq_lock) zmq_context = f77_zmq_ctx_new () - call omp_unset_lock(zmq_lock) if (zmq_context == 0_ZMQ_PTR) then stop 'ZMQ_PTR is null' endif -! rc = f77_zmq_ctx_set(zmq_context, ZMQ_IO_THREADS, nproc) -! if (rc /= 0) then -! print *, 'Unable to set the number of ZMQ IO threads to', nproc -! endif - zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() name = name_in sze = len(trim(name)) @@ -596,10 +584,7 @@ subroutine end_parallel_job(zmq_to_qp_run_socket,name_in) zmq_state = 'No_state' call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - call omp_set_lock(zmq_lock) rc = f77_zmq_ctx_term(zmq_context) - zmq_context = 0_ZMQ_PTR - call omp_unset_lock(zmq_lock) if (rc /= 0) then print *, 'Unable to terminate ZMQ context' stop 'error' @@ -699,43 +684,10 @@ subroutine add_task_to_taskserver(zmq_to_qp_run_socket,task) character*(*), intent(in) :: task integer :: rc, sze - character(len=:), allocatable :: message - - message='add_task '//trim(zmq_state)//' '//trim(task) - sze = len(message) - rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0) - - if (rc /= sze) then - print *, rc, sze - print *, irp_here,': f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)' - stop 'error' - endif - - rc = f77_zmq_recv(zmq_to_qp_run_socket, message, sze-1, 0) - if (message(1:rc) /= 'ok') then - print *, trim(task) - print *, 'Unable to add the next task' - stop -1 - endif - -end - -subroutine add_task_to_taskserver_send(zmq_to_qp_run_socket,task) - use f77_zmq - implicit none - BEGIN_DOC - ! Get a task from the task server - END_DOC - integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket - character*(*), intent(in) :: task - - integer :: rc, sze - character(len=:), allocatable :: message - - sze = len(trim(task))+12+len(trim(zmq_state)) - message = repeat(' ',sze) + character*(512) :: message write(message,*) 'add_task '//trim(zmq_state)//' '//trim(task) + sze = len(trim(message)) rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0) if (rc /= sze) then print *, rc, sze @@ -743,20 +695,10 @@ subroutine add_task_to_taskserver_send(zmq_to_qp_run_socket,task) stop 'error' endif -end - -subroutine add_task_to_taskserver_recv(zmq_to_qp_run_socket) - use f77_zmq - implicit none - BEGIN_DOC - ! Get a task from the task server - END_DOC - integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket - - integer :: rc, sze - character*(512) :: message rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0) - if (message(1:rc) /= 'ok') then + message = trim(message(1:rc)) + if (trim(message) /= 'ok') then + print *, trim(task) print *, 'Unable to add the next task' stop -1 endif @@ -784,7 +726,8 @@ subroutine task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id) endif rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0) - if (trim(message(1:rc)) /= 'ok') then + message = trim(message(1:rc)) + if (trim(message) /= 'ok') then print *, 'Unable to send task_done message' stop -1 endif @@ -809,17 +752,17 @@ subroutine get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id,task) write(message,*) 'get_task '//trim(zmq_state), worker_id sze = len(trim(message)) - rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0) + rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0) if (rc /= sze) then print *, irp_here, ':f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)' stop 'error' endif - message = repeat(' ',512) rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0) - read(message(1:rc),*) reply + message = trim(message(1:rc)) + read(message,*) reply if (trim(reply) == 'get_task_reply') then - read(message(1:rc),*) reply, task_id + read(message,*) reply, task_id rc = 15 do while (message(rc:rc) == ' ') rc += 1 diff --git a/tests/bats/cassd.bats b/tests/bats/cassd.bats index 67c35235..2a8fabc2 100644 --- a/tests/bats/cassd.bats +++ b/tests/bats/cassd.bats @@ -13,14 +13,14 @@ source $QP_ROOT/tests/bats/common.bats.sh qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]" qp_run cassd_zmq $INPUT energy="$(ezfio get cas_sd_zmq energy_pt2)" - eq $energy -76.231248286858 5.E-5 + eq $energy -76.231084536315 5.E-5 - ezfio set determinants n_det_max 1024 + ezfio set determinants n_det_max 2048 ezfio set determinants read_wf True ezfio set perturbation do_pt2_end True qp_run cassd_zmq $INPUT ezfio set determinants read_wf False energy="$(ezfio get cas_sd_zmq energy)" - eq $energy -76.2225678834779 2.E-5 + eq $energy -76.2300887947446 2.E-5 } diff --git a/tests/bats/fci.bats b/tests/bats/fci.bats index 6cded581..79ff91ab 100644 --- a/tests/bats/fci.bats +++ b/tests/bats/fci.bats @@ -42,13 +42,11 @@ function run_FCI_ZMQ() { qp_set_mo_class h2o.ezfio -core "[1]" -act "[2-12]" -del "[13-24]" } @test "FCI H2O cc-pVDZ" { - run_FCI h2o.ezfio 2000 -76.1253758241716 -76.1258130146102 + run_FCI h2o.ezfio 2000 -0.761255633582109E+02 -0.761258377850042E+02 } - - @test "FCI-ZMQ H2O cc-pVDZ" { - run_FCI_ZMQ h2o.ezfio 2000 -76.1250552686394 -76.1258817228809 + run_FCI_ZMQ h2o.ezfio 2000 -0.761255633582109E+02 -0.761258377850042E+02 } diff --git a/tests/bats/mrcepa0.bats b/tests/bats/mrcepa0.bats index 9a62885e..dc9e0bb4 100644 --- a/tests/bats/mrcepa0.bats +++ b/tests/bats/mrcepa0.bats @@ -16,7 +16,7 @@ source $QP_ROOT/tests/bats/common.bats.sh ezfio set mrcepa0 n_it_max_dressed_ci 3 qp_run $EXE $INPUT energy="$(ezfio get mrcepa0 energy_pt2)" - eq $energy -76.2382106224545 1.e-4 + eq $energy -76.23752746236 1.e-4 } @test "MRCC H2O cc-pVDZ" { @@ -32,7 +32,7 @@ source $QP_ROOT/tests/bats/common.bats.sh ezfio set mrcepa0 n_it_max_dressed_ci 3 qp_run $EXE $INPUT energy="$(ezfio get mrcepa0 energy_pt2)" - eq $energy -76.2381754078899 1.e-4 + eq $energy -76.237469267705 2.e-4 } @test "MRSC2 H2O cc-pVDZ" { @@ -48,7 +48,7 @@ source $QP_ROOT/tests/bats/common.bats.sh ezfio set mrcepa0 n_it_max_dressed_ci 3 qp_run $EXE $INPUT energy="$(ezfio get mrcepa0 energy_pt2)" - eq $energy -76.235786994991 2.e-4 + eq $energy -76.2347764009137 2.e-4 } @test "MRCEPA0 H2O cc-pVDZ" { @@ -64,6 +64,6 @@ source $QP_ROOT/tests/bats/common.bats.sh ezfio set mrcepa0 n_it_max_dressed_ci 3 qp_run $EXE $INPUT energy="$(ezfio get mrcepa0 energy_pt2)" - eq $energy -76.2411829210128 2.e-4 + eq $energy -76.2406942855164 2.e-4 } From a129ab0c73135712e93dfa73d50c7ac93f0d07c3 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 20 Apr 2017 17:35:50 +0200 Subject: [PATCH 62/64] Fixes before merge --- ocaml/create_git_sha1.sh | 2 +- plugins/Alavi/.gitignore | 23 - plugins/Alavi/NEEDED_CHILDREN_MODULES | 1 - plugins/Alavi/README.rst | 23 - plugins/Alavi/alavi_graph.irp.f | 28 - plugins/Alavi/tree_dependency.png | Bin 64760 -> 0 bytes plugins/CAS_SD_ZMQ/ezfio_interface.irp.f | 4 - plugins/Full_CI/full_ci.irp.f | 5 + plugins/MRPT_Utils/ezfio_interface.irp.f | 23 - plugins/Psiref_threshold/.gitignore | 29 - .../Psiref_threshold/NEEDED_CHILDREN_MODULES | 1 - plugins/Psiref_threshold/README.rst | 24 - plugins/Psiref_threshold/psi_ref.irp.f | 41 - plugins/Psiref_threshold/tree_dependency.png | Bin 8479 -> 0 bytes plugins/mrcc_selected/dressing.irp.f | 1076 ----------------- plugins/mrcc_selected/dressing_slave.irp.f | 601 --------- plugins/mrcc_selected/ezfio_interface.irp.f | 61 - plugins/mrcc_selected/mrcc_selected.irp.f | 19 - plugins/mrcc_selected/mrcepa0_general.irp.f | 245 ---- 19 files changed, 6 insertions(+), 2200 deletions(-) delete mode 100644 plugins/Alavi/.gitignore delete mode 100644 plugins/Alavi/NEEDED_CHILDREN_MODULES delete mode 100644 plugins/Alavi/README.rst delete mode 100644 plugins/Alavi/alavi_graph.irp.f delete mode 100644 plugins/Alavi/tree_dependency.png delete mode 100644 plugins/CAS_SD_ZMQ/ezfio_interface.irp.f delete mode 100644 plugins/MRPT_Utils/ezfio_interface.irp.f delete mode 100644 plugins/Psiref_threshold/.gitignore delete mode 100644 plugins/Psiref_threshold/NEEDED_CHILDREN_MODULES delete mode 100644 plugins/Psiref_threshold/README.rst delete mode 100644 plugins/Psiref_threshold/psi_ref.irp.f delete mode 100644 plugins/Psiref_threshold/tree_dependency.png delete mode 100644 plugins/mrcc_selected/dressing.irp.f delete mode 100644 plugins/mrcc_selected/dressing_slave.irp.f delete mode 100644 plugins/mrcc_selected/ezfio_interface.irp.f delete mode 100644 plugins/mrcc_selected/mrcc_selected.irp.f delete mode 100644 plugins/mrcc_selected/mrcepa0_general.irp.f diff --git a/ocaml/create_git_sha1.sh b/ocaml/create_git_sha1.sh index 7b47e96f..f1fb7fa6 100755 --- a/ocaml/create_git_sha1.sh +++ b/ocaml/create_git_sha1.sh @@ -2,7 +2,7 @@ SHA1=$(git log -1 | head -1 | cut -d ' ' -f 2) DATE=$(git log -1 | grep Date | cut -d ':' -f 2-) -MESSAGE=$(git log -1 | tail -1) +MESSAGE=$(git log -1 | tail -1 | sed 's/"/\\"/g') cat << EOF > Git.ml open Core.Std let sha1 = "$SHA1" |> String.strip diff --git a/plugins/Alavi/.gitignore b/plugins/Alavi/.gitignore deleted file mode 100644 index e4e1a2ab..00000000 --- a/plugins/Alavi/.gitignore +++ /dev/null @@ -1,23 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -Determinants -Electrons -Ezfio_files -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MO_Basis -Makefile -Makefile.depend -Nuclei -Pseudo -Utils -alavi_graph -ezfio_interface.irp.f -irpf90.make -irpf90_entities -tags \ No newline at end of file diff --git a/plugins/Alavi/NEEDED_CHILDREN_MODULES b/plugins/Alavi/NEEDED_CHILDREN_MODULES deleted file mode 100644 index aae89501..00000000 --- a/plugins/Alavi/NEEDED_CHILDREN_MODULES +++ /dev/null @@ -1 +0,0 @@ -Determinants diff --git a/plugins/Alavi/README.rst b/plugins/Alavi/README.rst deleted file mode 100644 index f2194755..00000000 --- a/plugins/Alavi/README.rst +++ /dev/null @@ -1,23 +0,0 @@ -===== -alavi -===== - -Documentation -============= - -.. Do not edit this section. It was auto-generated from the -.. by the `update_README.py` script. - -`alavi_graph `_ - Undocumented - -Needed Modules -============== - -.. Do not edit this section. It was auto-generated from the -.. by the `update_README.py` script. - -.. image:: tree_dependency.png - -* `Determinants `_ - diff --git a/plugins/Alavi/alavi_graph.irp.f b/plugins/Alavi/alavi_graph.irp.f deleted file mode 100644 index 4e953add..00000000 --- a/plugins/Alavi/alavi_graph.irp.f +++ /dev/null @@ -1,28 +0,0 @@ -program alavi_graph - implicit none - integer :: exc(0:2,2,2),h1,p1,h2,p2,s1,s2 - double precision :: phase - - read_wf = .True. - touch read_wf - - integer :: k,degree - double precision :: hii - - do k=1,N_det - call get_excitation_degree(psi_det(1,1,1),psi_det(1,1,k),degree,N_int) - call i_H_j(psi_det(1,1,k),psi_det(1,1,k),N_int,hii) - print*, k,abs(psi_coef(k,1)), hii,degree - -! if (degree == 2) then -! call get_excitation(psi_det(1,1,1),psi_det(1,1,k),exc,degree,phase,N_int) -! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) -! print*, h1,h2,hii, abs(psi_coef(k,1)) -! endif -! - - - enddo -end - -!plot "test.dat" u (abs($2)):(abs($3)):4 w p palette \ No newline 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pr>l08 threshold. - -Documentation -============= - -.. Do not edit this section. It was auto-generated from the -.. by the `update_README.py` script. - -Needed Modules -============== - -.. Do not edit this section. It was auto-generated from the -.. by the `update_README.py` script. - -.. image:: tree_dependency.png - -* `Psiref_Utils `_ - diff --git a/plugins/Psiref_threshold/psi_ref.irp.f b/plugins/Psiref_threshold/psi_ref.irp.f deleted file mode 100644 index ee69ef5c..00000000 --- a/plugins/Psiref_threshold/psi_ref.irp.f +++ /dev/null @@ -1,41 +0,0 @@ -use bitmasks - - BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ] -&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_det_size,n_states) ] -&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ] -&BEGIN_PROVIDER [ integer, N_det_ref ] - implicit none - BEGIN_DOC - ! Reference wave function, defined as determinants with amplitudes > 0.05 - ! idx_ref gives the indice of the ref determinant in psi_det. - END_DOC - integer :: i, k, l - logical :: good - double precision, parameter :: threshold=0.05d0 - double precision :: t(N_states) - N_det_ref = 0 - do l = 1, N_states - t(l) = threshold * abs_psi_coef_max(l) - enddo - do i=1,N_det - good = .False. - do l=1, N_states - psi_ref_coef(i,l) = 0.d0 - good = good.or.(dabs(psi_coef(i,l)) > t(l)) - enddo - if (good) then - N_det_ref = N_det_ref+1 - do k=1,N_int - psi_ref(k,1,N_det_ref) = psi_det(k,1,i) - psi_ref(k,2,N_det_ref) = psi_det(k,2,i) - enddo - idx_ref(N_det_ref) = i - do k=1,N_states - psi_ref_coef(N_det_ref,k) = psi_coef(i,k) - enddo - endif - enddo - call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference') - -END_PROVIDER - diff --git a/plugins/Psiref_threshold/tree_dependency.png b/plugins/Psiref_threshold/tree_dependency.png deleted file mode 100644 index 9c2088e1946aea55e4e7034ccb57865b43145554..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 8479 zcmch7hd|~rGlKnxFkWNA+$=>6bnI~Du*4`~4HXH;(tq>wTW{exB#Pulu^LN4T!G+Bq^NG6X@+-BMS%3%_^aCxrwbUTb^m zvf&qzwWgX1a&r3ht|}`YLD-R7DmV0f-!7*<(baPpZB8F@F9@+UJH7oRM#)E}-64h}UtL|1}F-^p>W z;iam-91_b<`gEf*=xslv5}KWhCw5M(JsBH6_g8Mtzsn=d<0y_j1bJ$-7#mKHRxBm3 z^$amYM@FxaWviSuYEUFmQ&nBN5^BX1MU<}HA?9=s|0!C9bMWKZp1){vq|UmU zSyNLJ5fPE!lPAQ)#B^kh-Q85Ks6-9B)C;Vv#byMutTBz&`9=a6x-GV%_XX(FyXM>^ z1?VHN69e0Medc|A-o9*=?33$L!OPm22A{K73WmZVk+{_ROO*(y6X)Zn`=8pY%UvoCZhc z-5hXO0A{wc~Rp99xC*Qq$*WKOy?KDIb6cq3oY>x$)FrRxD`}+E1 zd{#V1rdCEOd{#%VF-7?j`EL-OIdg`PP(AZ!ZLMNu9vK-Kbwr~Ucf8RNYuo&Mc9BzU zOkh=26+EPG9&T(b#=)jwaN=KB?T}DX#zaNYkq|a4`cUhLmz(E3eDL4_3WaiZ{`2RL zGYU07KQEHffgluNG|bHWaq6%xoGywyj$f5?4SasT)8*aY-+z;ma*l`qLDyNT+`M_2 zi%UgSwW+z8hl{JBu`z$p`Tf12sq?CgWk`faEda~!#OiWA{ z{{;QR|MxGH zl$2idX@=loYinp|XlZHPzI|I=9cJm;H_MIj@$$N- zuis+({l||VFo*T^M{(+#Ygo$W=H{#qr_s>VbT?--FxO+jD&NT1#KcZCS&Q4r*|{?C zXn$=@BuZ6NL&Lbh{x*#5?d^?1Wiuy~cF#lVFbJDh`mS5wyLV4dk0#U#hr_`xEG#U* zYinyOifYouNZ=KG28e_aXB%1h+NyUp&8=qYvXi9PTgW_4fACN6f^jv9@+} zbhNhKukzcfH~(e9h@m`pE>%9D{KJRozcXz_!5s4P^4I?bKYv7{bw^EL!+*_|BKrFJ zZxw>7zkK;pR+ijhpJ!1MxYU;mPj)}nHPBqukeBxI<;#tYjdXN$uyO0nY$qeDfk`PT zOQa5iFB&yrkMG|f94v6?N>_N8Z}k29cc_ID*Ac!rb=Jzel0NPB8$M$JCEm-%qRH*{ z1?i7xli7j}@8tC>DBdG!AfNXvXM+u1$V#^_7_=3Y5)<1vSgm1WW`2VHG;6;(Iy$;D z`b0;7UXM2+*QA7=fq^-yi5Nxq^fe7p@Wga$JUnNHE-!WXbTFm7E-$Uer@H%?l9G~# zL&Z_57^tely{@2@#l<%j#)Q_@!&OgqQhi3(cXqOHC>ifRP#kXG$N#7r=IB4!{*%$O z(Dq7@pN|iAeIx#*Vmm{8>n5apQ)A;*#z=*u1)W`wR57vm(?S@);~_gIytKS=wa@T|%>2T^SdZPEg`Tcdmv_Zp@AN@R0hBd&l9- zf{k-ei!euj@#F0j0N0Ogvqr_Sjxkq5%rAWlbmc4d%GL*Y(E!7_{dg9&aTT1PYkqP z=%9!g-~PoS^;_~}trpw*X_>1dUmp*&~3R!h*2gvM}+-!?=$D6OXrA!M|8F)M+0`uo+@?^4J`?| z^w?CawA=e`aGTZy{_M8v|2i0DXJ`_5{K1)#sN|uKuCfyTFO;eEX3m=!w)7-*o_;L( z@*6D?v7Q_2UP~)aMvCh*I2c)Eugt9mt#Uy3+}_+=+dJGD3mOv&_^&iS|7uXs38lhe zcU1ky=82{PxeIpr?8usM&{KCQ7Up0+Isw7wWo7X%hkCga>kAw*w0BOz!zhk|puy?p zgs5Kn^6A-UgB!^B@lo{Bqr2Ol3mhEZ3TYk1zf~~1j*{b{o%%ZsKZq?^g?cL-GvXs> z@OQWR-Q1`sDC+a7pUJWkBJ}jqM%e)e?1+c}xp_6Ym$dH!HTk(M7Fd>({r;Mljn)+r zA@L2@#KjS0acOCU-adHKPG$w_$cb%yFaZdrfE;vy+t*PVxt)<4KT zctC~t&iwe$5KTdXL`Hj?#>9Wm(iG;eNdGxViib8`@xLiuz-o`WeuWetiD60BUtF^y zK}_@O>y#!sQl&f;JZ^=nT{xQUNI}rEv-U#`wI3LZPjE6h4<7pu~rS)IM~GkHryxk6r^ z3dz>jcJy?k!bg&|h|e}!DkATe<=#wK#fbVrzd_!8`t(EM(NCU*`uchVadC0k@cr8! 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lambda_mrcc - !$OMP PARALLEL DO default(none) schedule(dynamic) & - !$OMP shared(psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) & - !$OMP shared(N_det_non_ref, N_det_ref, delta_ii_mrcc, delta_ij_mrcc, delta_ii_s2_mrcc, delta_ij_s2_mrcc) & - !$OMP private(h, n, mask, omask, buf, ok, iproc) - do gen= 1, N_det_generators - allocate(buf(N_int, 2, N_det_non_ref)) - iproc = omp_get_thread_num() + 1 - if(mod(gen, 1000) == 0) print *, "mrcc ", gen, "/", N_det_generators - do h=1, hh_shortcut(0) - call apply_hole_local(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int) - if(.not. ok) cycle - omask = 0_bit_kind - if(hh_exists(1, h) /= 0) omask = mask - n = 1 - do p=hh_shortcut(h), hh_shortcut(h+1)-1 - call apply_particle_local(mask, pp_exists(1, p), buf(1,1,n), ok, N_int) - if(ok) n = n + 1 - if(n > N_det_non_ref) stop "MRCC..." - end do - n = n - 1 - - if(n /= 0) then - call mrcc_part_dress(delta_ij_mrcc, delta_ii_mrcc, delta_ij_s2_mrcc, delta_ii_s2_mrcc, gen,n,buf,N_int,omask) - endif - - end do - deallocate(buf) - end do - !$OMP END PARALLEL DO -END_PROVIDER - - -! subroutine blit(b1, b2) -! double precision :: b1(N_states,N_det_non_ref,N_det_ref), b2(N_states,N_det_non_ref,N_det_ref) -! b1 = b1 + b2 -! end subroutine - - -subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_generator,n_selected,det_buffer,Nint,key_mask) - use bitmasks - implicit none - - integer, intent(in) :: i_generator,n_selected, Nint - double precision, intent(inout) :: delta_ij_(N_states,N_det_non_ref,N_det_ref) - double precision, intent(inout) :: delta_ii_(N_states,N_det_ref) - double precision, intent(inout) :: delta_ij_s2_(N_states,N_det_non_ref,N_det_ref) - double precision, intent(inout) :: delta_ii_s2_(N_states,N_det_ref) - - integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected) - integer :: i,j,k,l,m - integer,allocatable :: idx_alpha(:), degree_alpha(:) - logical :: good, fullMatch - - integer(bit_kind),allocatable :: tq(:,:,:) - integer :: N_tq, c_ref ,degree - - double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states) - double precision, allocatable :: dIa_hla(:,:), dIa_sla(:,:) - double precision :: haj, phase, phase2 - double precision :: f(N_states), ci_inv(N_states) - integer :: exc(0:2,2,2) - integer :: h1,h2,p1,p2,s1,s2 - integer(bit_kind) :: tmp_det(Nint,2) - integer :: iint, ipos - integer :: i_state, k_sd, l_sd, i_I, i_alpha - - integer(bit_kind),allocatable :: miniList(:,:,:) - integer(bit_kind),intent(in) :: key_mask(Nint, 2) - integer,allocatable :: idx_miniList(:) - integer :: N_miniList, ni, leng - double precision, allocatable :: hij_cache(:), sij_cache(:) - - integer(bit_kind), allocatable :: microlist(:,:,:), microlist_zero(:,:,:) - integer, allocatable :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:) - integer :: mobiles(2), smallerlist - logical, external :: detEq, is_generable - !double precision, external :: get_dij, get_dij_index - - - leng = max(N_det_generators, N_det_non_ref) - allocate(miniList(Nint, 2, leng), tq(Nint,2,n_selected), idx_minilist(leng), hij_cache(N_det_non_ref), sij_cache(N_det_non_ref)) - allocate(idx_alpha(0:psi_det_size), degree_alpha(psi_det_size)) - !create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint) - call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint) - -! if(fullMatch) then -! return -! end if - - allocate(ptr_microlist(0:mo_tot_num*2+1), & - N_microlist(0:mo_tot_num*2) ) - allocate( microlist(Nint,2,N_minilist*4), & - idx_microlist(N_minilist*4)) - - if(key_mask(1,1) /= 0) then - call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint) - call filter_tq_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask) - else - call filter_tq(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist) - end if - - - - deallocate(microlist, idx_microlist) - - allocate (dIa_hla(N_states,N_det_non_ref), dIa_sla(N_states,N_det_non_ref)) - - ! |I> - - ! |alpha> - - if(N_tq > 0) then - call create_minilist(key_mask, psi_non_ref, miniList, idx_minilist, N_det_non_ref, N_minilist, Nint) - if(N_minilist == 0) return - - - if(key_mask(1,1) /= 0) then !!!!!!!!!!! PAS GENERAL !!!!!!!!! - allocate(microlist_zero(Nint,2,N_minilist), idx_microlist_zero(N_minilist)) - - allocate( microlist(Nint,2,N_minilist*4), & - idx_microlist(N_minilist*4)) - call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint) - - - do i=0,mo_tot_num*2 - do k=ptr_microlist(i),ptr_microlist(i+1)-1 - idx_microlist(k) = idx_minilist(idx_microlist(k)) - end do - end do - - do l=1,N_microlist(0) - do k=1,Nint - microlist_zero(k,1,l) = microlist(k,1,l) - microlist_zero(k,2,l) = microlist(k,2,l) - enddo - idx_microlist_zero(l) = idx_microlist(l) - enddo - end if - end if - - - do i_alpha=1,N_tq - if(key_mask(1,1) /= 0) then - call getMobiles(tq(1,1,i_alpha), key_mask, mobiles, Nint) - - if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then - smallerlist = mobiles(1) - else - smallerlist = mobiles(2) - end if - - - do l=0,N_microlist(smallerlist)-1 - microlist_zero(:,:,ptr_microlist(1) + l) = microlist(:,:,ptr_microlist(smallerlist) + l) - idx_microlist_zero(ptr_microlist(1) + l) = idx_microlist(ptr_microlist(smallerlist) + l) - end do - - call get_excitation_degree_vector(microlist_zero,tq(1,1,i_alpha),degree_alpha,Nint,N_microlist(smallerlist)+N_microlist(0),idx_alpha) - do j=1,idx_alpha(0) - idx_alpha(j) = idx_microlist_zero(idx_alpha(j)) - end do - - else - call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha) - do j=1,idx_alpha(0) - idx_alpha(j) = idx_miniList(idx_alpha(j)) - end do - end if - - - do l_sd=1,idx_alpha(0) - k_sd = idx_alpha(l_sd) - call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hij_cache(k_sd)) - call get_s2(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,sij_cache(k_sd)) - enddo - ! |I> - do i_I=1,N_det_ref - ! Find triples and quadruple grand parents - call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree,Nint) - if (degree > 4) then - cycle - endif - - do i_state=1,N_states - dIa(i_state) = 0.d0 - enddo - - ! |alpha> - do k_sd=1,idx_alpha(0) - ! Loop if lambda == 0 - logical :: loop -! loop = .True. -! do i_state=1,N_states -! if (lambda_mrcc(i_state,idx_alpha(k_sd)) /= 0.d0) then -! loop = .False. -! exit -! endif -! enddo -! if (loop) then -! cycle -! endif - - call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint) - if (degree > 2) then - cycle - endif - - ! - ! - !hIk = hij_mrcc(idx_alpha(k_sd),i_I) - ! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),Nint,hIk) - - do i_state=1,N_states - dIK(i_state) = dij(i_I, idx_alpha(k_sd), i_state) - !dIk(i_state) = get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,idx_alpha(k_sd)), N_int) !!hIk * lambda_mrcc(i_state,idx_alpha(k_sd)) - !dIk(i_state) = psi_non_ref_coef(idx_alpha(k_sd), i_state) / psi_ref_coef(i_I, i_state) - enddo - - - ! |l> = Exc(k -> alpha) |I> - call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint) - call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) - do k=1,N_int - tmp_det(k,1) = psi_ref(k,1,i_I) - tmp_det(k,2) = psi_ref(k,2,i_I) - enddo - logical :: ok - call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, Nint) - if(.not. ok) cycle - - ! - do i_state=1,N_states - dka(i_state) = 0.d0 - enddo - do l_sd=k_sd+1,idx_alpha(0) - call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint) - if (degree == 0) then - -! loop = .True. -! do i_state=1,N_states -! if (lambda_mrcc(i_state,idx_alpha(l_sd)) /= 0.d0) then -! loop = .False. -! exit -! endif -! enddo - loop = .false. - if (.not.loop) then - call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint) - hIl = hij_mrcc(idx_alpha(l_sd),i_I) -! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl) - do i_state=1,N_states - dka(i_state) = dij(i_I, idx_alpha(l_sd), i_state) * phase * phase2 - !dka(i_state) = get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,idx_alpha(l_sd)), N_int) * phase * phase2 !hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2 - !dka(i_state) = psi_non_ref_coef(idx_alpha(l_sd), i_state) / psi_ref_coef(i_I, i_state) * phase * phase2 - enddo - endif - - exit - endif - enddo - do i_state=1,N_states - dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state) - enddo - enddo - - do i_state=1,N_states - ci_inv(i_state) = psi_ref_coef_inv(i_I,i_state) - enddo - do l_sd=1,idx_alpha(0) - k_sd = idx_alpha(l_sd) - hla = hij_cache(k_sd) - sla = sij_cache(k_sd) -! call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hla) - do i_state=1,N_states - dIa_hla(i_state,k_sd) = dIa(i_state) * hla - dIa_sla(i_state,k_sd) = dIa(i_state) * sla - enddo - enddo - call omp_set_lock( psi_ref_lock(i_I) ) - do i_state=1,N_states - if(dabs(psi_ref_coef(i_I,i_state)).ge.1.d-3)then - do l_sd=1,idx_alpha(0) - k_sd = idx_alpha(l_sd) - delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd) - delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd) - delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + dIa_sla(i_state,k_sd) - delta_ii_s2_(i_state,i_I) = delta_ii_s2_(i_state,i_I) - dIa_sla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd) - enddo - else - delta_ii_(i_state,i_I) = 0.d0 - do l_sd=1,idx_alpha(0) - k_sd = idx_alpha(l_sd) - delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0*dIa_hla(i_state,k_sd) - delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + 0.5d0*dIa_sla(i_state,k_sd) - enddo - endif - enddo - call omp_unset_lock( psi_ref_lock(i_I) ) - enddo - enddo - deallocate (dIa_hla,dIa_sla,hij_cache,sij_cache) - deallocate(miniList, idx_miniList) -end - - - - - BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref,N_det_ref) ] -&BEGIN_PROVIDER [ double precision, delta_ii, (N_states, N_det_ref) ] -&BEGIN_PROVIDER [ double precision, delta_ij_s2, (N_states,N_det_non_ref,N_det_ref) ] -&BEGIN_PROVIDER [ double precision, delta_ii_s2, (N_states, N_det_ref) ] - use bitmasks - implicit none - integer :: i, j, i_state - - !mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc - - if(mrmode == 3) then - do i = 1, N_det_ref - do i_state = 1, N_states - delta_ii(i_state,i)= delta_ii_mrcc(i_state,i) - delta_ii_s2(i_state,i)= delta_ii_s2_mrcc(i_state,i) - enddo - do j = 1, N_det_non_ref - do i_state = 1, N_states - delta_ij(i_state,j,i) = delta_ij_mrcc(i_state,j,i) - delta_ij_s2(i_state,j,i) = delta_ij_s2_mrcc(i_state,j,i) - enddo - end do - end do - - ! =-=-= BEGIN STATE AVERAGE -! do i = 1, N_det_ref -! delta_ii(:,i)= delta_ii_mrcc(1,i) -! delta_ii_s2(:,i)= delta_ii_s2_mrcc(1,i) -! do i_state = 2, N_states -! delta_ii(:,i) += delta_ii_mrcc(i_state,i) -! delta_ii_s2(:,i) += delta_ii_s2_mrcc(i_state,i) -! enddo -! do j = 1, N_det_non_ref -! delta_ij(:,j,i) = delta_ij_mrcc(1,j,i) -! delta_ij_s2(:,j,i) = delta_ij_s2_mrcc(1,j,i) -! do i_state = 2, N_states -! delta_ij(:,j,i) += delta_ij_mrcc(i_state,j,i) -! delta_ij_s2(:,j,i) += delta_ij_s2_mrcc(i_state,j,i) -! enddo -! end do -! end do -! delta_ij = delta_ij * (1.d0/dble(N_states)) -! delta_ii = delta_ii * (1.d0/dble(N_states)) - ! =-=-= END STATE AVERAGE - ! - ! do i = 1, N_det_ref - ! delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state) - delta_sub_ii(i,i_state) - ! do j = 1, N_det_non_ref - ! delta_ij(i_state,j,i) = delta_mrcepa0_ij(i,j,i_state) - delta_sub_ij(i,j,i_state) - ! end do - ! end do - else if(mrmode == 2) then - do i = 1, N_det_ref - do i_state = 1, N_states - delta_ii(i_state,i)= delta_ii_old(i_state,i) - delta_ii_s2(i_state,i)= delta_ii_s2_old(i_state,i) - enddo - do j = 1, N_det_non_ref - do i_state = 1, N_states - delta_ij(i_state,j,i) = delta_ij_old(i_state,j,i) - delta_ij_s2(i_state,j,i) = delta_ij_s2_old(i_state,j,i) - enddo - end do - end do - else if(mrmode == 1) then - do i = 1, N_det_ref - do i_state = 1, N_states - delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state) - delta_ii_s2(i_state,i)= delta_mrcepa0_ii_s2(i,i_state) - enddo - do j = 1, N_det_non_ref - do i_state = 1, N_states - delta_ij(i_state,j,i) = delta_mrcepa0_ij(i,j,i_state) - delta_ij_s2(i_state,j,i) = delta_mrcepa0_ij_s2(i,j,i_state) - enddo - end do - end do - else - stop "invalid mrmode" - end if -END_PROVIDER - - -BEGIN_PROVIDER [ integer, HP, (2,N_det_non_ref) ] - integer :: i - do i=1,N_det_non_ref - call getHP(psi_non_ref(1,1,i), HP(1,i), HP(2,i), N_int) - end do -END_PROVIDER - - BEGIN_PROVIDER [ integer, cepa0_shortcut, (0:N_det_non_ref+1) ] -&BEGIN_PROVIDER [ integer, det_cepa0_idx, (N_det_non_ref) ] -&BEGIN_PROVIDER [ integer(bit_kind), det_cepa0_active, (N_int,2,N_det_non_ref) ] -&BEGIN_PROVIDER [ integer(bit_kind), det_ref_active, (N_int,2,N_det_ref) ] -&BEGIN_PROVIDER [ integer(bit_kind), active_sorb, (N_int,2) ] -&BEGIN_PROVIDER [ integer(bit_kind), det_cepa0, (N_int,2,N_det_non_ref) ] -&BEGIN_PROVIDER [ integer, nlink, (N_det_ref) ] -&BEGIN_PROVIDER [ integer, linked, (N_det_non_ref,N_det_ref) ] -&BEGIN_PROVIDER [ integer, blokMwen, (N_det_non_ref,N_det_ref) ] -&BEGIN_PROVIDER [ double precision, searchance, (N_det_ref) ] -&BEGIN_PROVIDER [ integer, child_num, (N_det_non_ref,N_det_ref) ] - - use bitmasks - implicit none - - integer(bit_kind),allocatable :: det_noactive(:,:,:) - integer, allocatable :: shortcut(:), idx(:) - integer(bit_kind) :: nonactive_sorb(N_int,2), det(N_int, 2) - integer i, II, j, k, n, ni, blok, degree - logical, external :: detEq - - allocate(det_noactive(N_int, 2, N_det_non_ref)) - allocate(idx(N_det_non_ref), shortcut(0:N_det_non_ref+1)) - print *, "pre start" - active_sorb(:,:) = 0_8 - nonactive_sorb(:,:) = not(0_8) - - if(N_det_ref > 1) then - do i=1, N_det_ref - do k=1, N_int - active_sorb(k,1) = ior(psi_ref(k,1,i), active_sorb(k,1)) - active_sorb(k,2) = ior(psi_ref(k,2,i), active_sorb(k,2)) - nonactive_sorb(k,1) = iand(psi_ref(k,1,i), nonactive_sorb(k,1)) - nonactive_sorb(k,2) = iand(psi_ref(k,2,i), nonactive_sorb(k,2)) - end do - end do - do k=1, N_int - active_sorb(k,1) = iand(active_sorb(k,1), not(nonactive_sorb(k,1))) - active_sorb(k,2) = iand(active_sorb(k,2), not(nonactive_sorb(k,2))) - end do - end if - - - do i=1, N_det_non_ref - do k=1, N_int - det_noactive(k,1,i) = iand(psi_non_ref(k,1,i), not(active_sorb(k,1))) - det_noactive(k,2,i) = iand(psi_non_ref(k,2,i), not(active_sorb(k,2))) - end do - end do - - call sort_dets_ab(det_noactive, det_cepa0_idx, cepa0_shortcut, N_det_non_ref, N_int) - - do i=1,N_det_non_ref - det_cepa0(:,:,i) = psi_non_ref(:,:,det_cepa0_idx(i)) - end do - - cepa0_shortcut(0) = 1 - cepa0_shortcut(1) = 1 - do i=2,N_det_non_ref - if(.not. detEq(det_noactive(1,1,i), det_noactive(1,1,i-1), N_int)) then - cepa0_shortcut(0) += 1 - cepa0_shortcut(cepa0_shortcut(0)) = i - end if - end do - cepa0_shortcut(cepa0_shortcut(0)+1) = N_det_non_ref+1 - - if(.true.) then - do i=1,cepa0_shortcut(0) - n = cepa0_shortcut(i+1) - cepa0_shortcut(i) - call sort_dets_ab(det_cepa0(1,1,cepa0_shortcut(i)), idx, shortcut, n, N_int) - do k=1,n - idx(k) = det_cepa0_idx(cepa0_shortcut(i)-1+idx(k)) - end do - det_cepa0_idx(cepa0_shortcut(i):cepa0_shortcut(i)+n-1) = idx(:n) - end do - end if - - - do i=1,N_det_ref - do k=1, N_int - det_ref_active(k,1,i) = iand(psi_ref(k,1,i), active_sorb(k,1)) - det_ref_active(k,2,i) = iand(psi_ref(k,2,i), active_sorb(k,2)) - end do - end do - - do i=1,N_det_non_ref - do k=1, N_int - det_cepa0_active(k,1,i) = iand(psi_non_ref(k,1,det_cepa0_idx(i)), active_sorb(k,1)) - det_cepa0_active(k,2,i) = iand(psi_non_ref(k,2,det_cepa0_idx(i)), active_sorb(k,2)) - end do - end do - - do i=1,N_det_non_ref - if(.not. detEq(psi_non_ref(1,1,det_cepa0_idx(i)), det_cepa0(1,1,i),N_int)) stop "STOOOP" - end do - - searchance = 0d0 - child_num = 0 - do J = 1, N_det_ref - nlink(J) = 0 - do blok=1,cepa0_shortcut(0) - do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1 - call get_excitation_degree(psi_ref(1,1,J),det_cepa0(1,1,k),degree,N_int) - if(degree <= 2) then - nlink(J) += 1 - linked(nlink(J),J) = k - child_num(k, J) = nlink(J) - blokMwen(nlink(J),J) = blok - searchance(J) += 1d0 + log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok))) - end if - end do - end do - end do - print *, "pre done" -END_PROVIDER - - -! BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ] -! use bitmasks -! implicit none -! integer :: i,j,k -! double precision :: Hjk, Hki, Hij, pre(N_det_ref), wall -! integer :: i_state, degree, npre, ipre(N_det_ref), npres(N_det_ref) -! -! ! provide lambda_mrcc -! npres = 0 -! delta_cas = 0d0 -! call wall_time(wall) -! print *, "dcas ", wall -! do i_state = 1, N_states -! !!$OMP PARALLEL DO default(none) schedule(dynamic) private(pre,npre,ipre,j,k,Hjk,Hki,degree) shared(npres,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref) -! do k=1,N_det_non_ref -! if(lambda_mrcc(i_state, k) == 0d0) cycle -! npre = 0 -! do i=1,N_det_ref -! call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki) -! if(Hki /= 0d0) then -! !!$OMP ATOMIC -! npres(i) += 1 -! npre += 1 -! ipre(npre) = i -! pre(npre) = Hki -! end if -! end do -! -! -! do i=1,npre -! do j=1,i -! !!$OMP ATOMIC -! delta_cas(ipre(i),ipre(j),i_state) += pre(i) * pre(j) * lambda_mrcc(i_state, k) -! end do -! end do -! end do -! !!$OMP END PARALLEL DO -! npre=0 -! do i=1,N_det_ref -! npre += npres(i) -! end do -! !stop -! do i=1,N_det_ref -! do j=1,i -! delta_cas(j,i,i_state) = delta_cas(i,j,i_state) -! end do -! end do -! end do -! -! call wall_time(wall) -! print *, "dcas", wall -! ! stop -! END_PROVIDER - - - BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ] -&BEGIN_PROVIDER [ double precision, delta_cas_s2, (N_det_ref, N_det_ref, N_states) ] - use bitmasks - implicit none - integer :: i,j,k - double precision :: Sjk,Hjk, Hki, Hij - !double precision, external :: get_dij - integer i_state, degree - - provide lambda_mrcc dIj - do i_state = 1, N_states - !$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Sjk,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,delta_cas_s2,N_det_ref,dij) - do i=1,N_det_ref - do j=1,i - call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int) - delta_cas(i,j,i_state) = 0d0 - delta_cas_s2(i,j,i_state) = 0d0 - do k=1,N_det_non_ref - - call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk) - call get_s2(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Sjk) - - delta_cas(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k) - delta_cas_s2(i,j,i_state) += Sjk * dij(i, k, i_state) ! * Ski * lambda_mrcc(i_state, k) - end do - delta_cas(j,i,i_state) = delta_cas(i,j,i_state) - delta_cas_s2(j,i,i_state) = delta_cas_s2(i,j,i_state) - end do - end do - !$OMP END PARALLEL DO - end do - END_PROVIDER - - - - -logical function isInCassd(a,Nint) - use bitmasks - implicit none - integer, intent(in) :: Nint - integer(bit_kind), intent(in) :: a(Nint,2) - integer(bit_kind) :: inac, virt - integer :: ni, i, deg - - - isInCassd = .false. - - deg = 0 - do i=1,2 - do ni=1,Nint - virt = iand(not(HF_bitmask(ni,i)), not(active_sorb(ni,i))) - deg += popcnt(iand(virt, a(ni,i))) - if(deg > 2) return - end do - end do - - deg = 0 - do i=1,2 - do ni=1,Nint - inac = iand(HF_bitmask(ni,i), not(active_sorb(ni,i))) - deg += popcnt(xor(iand(inac,a(ni,i)), inac)) - if(deg > 2) return - end do - end do - isInCassd = .true. -end function - - -subroutine getHP(a,h,p,Nint) - use bitmasks - implicit none - integer, intent(in) :: Nint - integer(bit_kind), intent(in) :: a(Nint,2) - integer, intent(out) :: h, p - integer(bit_kind) :: inac, virt - integer :: ni, i, deg - - - !isInCassd = .false. - h = 0 - p = 0 - - deg = 0 - lp : do i=1,2 - do ni=1,Nint - virt = iand(not(HF_bitmask(ni,i)), not(active_sorb(ni,i))) - deg += popcnt(iand(virt, a(ni,i))) - if(deg > 2) exit lp - end do - end do lp - p = deg - - deg = 0 - lh : do i=1,2 - do ni=1,Nint - inac = iand(HF_bitmask(ni,i), not(active_sorb(ni,i))) - deg += popcnt(xor(iand(inac,a(ni,i)), inac)) - if(deg > 2) exit lh - end do - end do lh - h = deg - !isInCassd = .true. -end function - - - BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij, (N_det_ref,N_det_non_ref,N_states) ] -&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ii, (N_det_ref,N_states) ] -&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij_s2, (N_det_ref,N_det_non_ref,N_states) ] -&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ii_s2, (N_det_ref,N_states) ] - use bitmasks - implicit none - - integer :: i_state, i, i_I, J, k, degree, degree2, m, l, deg, ni - integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_, sortRefIdx(N_det_ref) - logical :: ok - double precision :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1) - double precision :: contrib, contrib2, contrib_s2, contrib2_s2, HIIi, HJk, wall - integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ - integer(bit_kind) :: det_tmp(N_int, 2), made_hole(N_int,2), made_particle(N_int,2), myActive(N_int,2) - integer(bit_kind),allocatable :: sortRef(:,:,:) - integer, allocatable :: idx_sorted_bit(:) - integer, external :: get_index_in_psi_det_sorted_bit, searchDet - logical, external :: is_in_wavefunction, detEq - !double precision, external :: get_dij - integer :: II, blok - integer*8, save :: notf = 0 - - call wall_time(wall) - allocate(idx_sorted_bit(N_det), sortRef(N_int,2,N_det_ref)) - - sortRef(:,:,:) = det_ref_active(:,:,:) - call sort_det(sortRef, sortRefIdx, N_det_ref, N_int) - - idx_sorted_bit(:) = -1 - do i=1,N_det_non_ref - idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i - enddo - - ! To provide everything - contrib = dij(1, 1, 1) - - delta_mrcepa0_ii(:,:) = 0d0 - delta_mrcepa0_ij(:,:,:) = 0d0 - delta_mrcepa0_ii_s2(:,:) = 0d0 - delta_mrcepa0_ij_s2(:,:,:) = 0d0 - - do i_state = 1, N_states - !$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii, delta_mrcepa0_ij_s2, delta_mrcepa0_ii_s2) & - !$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib2,contrib_s2,contrib2_s2) & - !$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) & - !$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas, delta_cas_s2) & - !$OMP shared(notf,i_state, sortRef, sortRefIdx, dij) - do blok=1,cepa0_shortcut(0) - do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1 - do II=1,N_det_ref - call get_excitation_degree(psi_ref(1,1,II),psi_non_ref(1,1,det_cepa0_idx(i)),degree,N_int) - if (degree > 2 ) cycle - - do ni=1,N_int - made_hole(ni,1) = iand(det_ref_active(ni,1,II), xor(det_cepa0_active(ni,1,i), det_ref_active(ni,1,II))) - made_hole(ni,2) = iand(det_ref_active(ni,2,II), xor(det_cepa0_active(ni,2,i), det_ref_active(ni,2,II))) - - made_particle(ni,1) = iand(det_cepa0_active(ni,1,i), xor(det_cepa0_active(ni,1,i), det_ref_active(ni,1,II))) - made_particle(ni,2) = iand(det_cepa0_active(ni,2,i), xor(det_cepa0_active(ni,2,i), det_ref_active(ni,2,II))) - end do - - - kloop: do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1 !i - !if(lambda_mrcc(i_state, det_cepa0_idx(k)) == 0d0) cycle - - do ni=1,N_int - if(iand(made_hole(ni,1), det_cepa0_active(ni,1,k)) /= 0) cycle kloop - if(iand(made_particle(ni,1), det_cepa0_active(ni,1,k)) /= made_particle(ni,1)) cycle kloop - if(iand(made_hole(ni,2), det_cepa0_active(ni,2,k)) /= 0) cycle kloop - if(iand(made_particle(ni,2), det_cepa0_active(ni,2,k)) /= made_particle(ni,2)) cycle kloop - end do - do ni=1,N_int - myActive(ni,1) = xor(det_cepa0_active(ni,1,k), made_hole(ni,1)) - myActive(ni,1) = xor(myActive(ni,1), made_particle(ni,1)) - myActive(ni,2) = xor(det_cepa0_active(ni,2,k), made_hole(ni,2)) - myActive(ni,2) = xor(myActive(ni,2), made_particle(ni,2)) - end do - - j = searchDet(sortRef, myActive, N_det_ref, N_int) - if(j == -1) then - cycle - end if - j = sortRefIdx(j) - !$OMP ATOMIC - notf = notf+1 - -! call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk) - contrib = delta_cas(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state) - contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state) - - if(dabs(psi_ref_coef(J,i_state)).ge.1.d-3) then - contrib2 = contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state) - contrib2_s2 = contrib_s2 / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state) - !$OMP ATOMIC - delta_mrcepa0_ii(J,i_state) -= contrib2 - delta_mrcepa0_ii_s2(J,i_state) -= contrib2_s2 - else - contrib = contrib * 0.5d0 - contrib_s2 = contrib_s2 * 0.5d0 - end if - !$OMP ATOMIC - delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib - delta_mrcepa0_ij_s2(J, det_cepa0_idx(i), i_state) += contrib_s2 - - end do kloop - end do - end do - end do - !$OMP END PARALLEL DO - end do - deallocate(idx_sorted_bit) - call wall_time(wall) - print *, "cepa0", wall, notf - -END_PROVIDER - - - BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_ref,N_det_non_ref,N_states) ] -&BEGIN_PROVIDER [ double precision, delta_sub_ii, (N_det_ref, N_states) ] - use bitmasks - implicit none - - integer :: i_state, i, i_I, J, k, degree, degree2, l, deg, ni - integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_ - logical :: ok - double precision :: phase_Ji, phase_Ik, phase_Ii - double precision :: contrib, contrib2, delta_IJk, HJk, HIk, HIl - integer, dimension(0:2,2,2) :: exc_Ik, exc_Ji, exc_Ii - integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2) - integer, allocatable :: idx_sorted_bit(:) - integer, external :: get_index_in_psi_det_sorted_bit - - integer :: II, blok - - provide delta_cas lambda_mrcc - allocate(idx_sorted_bit(N_det)) - idx_sorted_bit(:) = -1 - do i=1,N_det_non_ref - idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i - enddo - - do i_state = 1, N_states - delta_sub_ij(:,:,:) = 0d0 - delta_sub_ii(:,:) = 0d0 - - provide mo_bielec_integrals_in_map - - - !$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_sub_ij, delta_sub_ii) & - !$OMP private(i, J, k, degree, degree2, l, deg, ni) & - !$OMP private(p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_) & - !$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib2, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) & - !$OMP private(det_tmp, det_tmp2, II, blok) & - !$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef) & - !$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb) - do i=1,N_det_non_ref - if(mod(i,1000) == 0) print *, i, "/", N_det_non_ref - do J=1,N_det_ref - call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_Ji,degree,phase_Ji,N_int) - if(degree == -1) cycle - - - do II=1,N_det_ref - call apply_excitation(psi_ref(1,1,II),exc_Ji,det_tmp,ok,N_int) - - if(.not. ok) cycle - l = get_index_in_psi_det_sorted_bit(det_tmp, N_int) - if(l == 0) cycle - l = idx_sorted_bit(l) - - call i_h_j(psi_ref(1,1,II), det_tmp, N_int, HIl) - - do k=1,N_det_non_ref - if(lambda_mrcc(i_state, k) == 0d0) cycle - call get_excitation(psi_ref(1,1,II),psi_non_ref(1,1,k),exc_Ik,degree2,phase_Ik,N_int) - - det_tmp(:,:) = 0_bit_kind - det_tmp2(:,:) = 0_bit_kind - - ok = .true. - do ni=1,N_int - det_tmp(ni,1) = iand(xor(HF_bitmask(ni,1), psi_non_ref(ni,1,k)), not(active_sorb(ni,1))) - det_tmp(ni,2) = iand(xor(HF_bitmask(ni,1), psi_non_ref(ni,1,i)), not(active_sorb(ni,1))) - ok = ok .and. (popcnt(det_tmp(ni,1)) + popcnt(det_tmp(ni,2)) == popcnt(xor(det_tmp(ni,1), det_tmp(ni,2)))) - - det_tmp(ni,1) = iand(xor(HF_bitmask(ni,2), psi_non_ref(ni,2,k)), not(active_sorb(ni,2))) - det_tmp(ni,2) = iand(xor(HF_bitmask(ni,2), psi_non_ref(ni,2,i)), not(active_sorb(ni,2))) - ok = ok .and. (popcnt(det_tmp(ni,1)) + popcnt(det_tmp(ni,2)) == popcnt(xor(det_tmp(ni,1), det_tmp(ni,2)))) - end do - - if(ok) cycle - - - call i_h_j(psi_ref(1,1,J), psi_non_ref(1,1,k), N_int, HJk) - call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,k), N_int, HIk) - if(HJk == 0) cycle - !assert HIk == 0 - delta_IJk = HJk * HIk * lambda_mrcc(i_state, k) - call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int) - if(ok) cycle - contrib = delta_IJk * HIl * lambda_mrcc(i_state,l) - if(dabs(psi_ref_coef(II,i_state)).ge.1.d-3) then - contrib2 = contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state) - !$OMP ATOMIC - delta_sub_ii(II,i_state) -= contrib2 - else - contrib = contrib * 0.5d0 - endif - !$OMP ATOMIC - delta_sub_ij(II, i, i_state) += contrib - end do - end do - end do - end do - !$OMP END PARALLEL DO - end do - deallocate(idx_sorted_bit) -END_PROVIDER - - -subroutine set_det_bit(det, p, s) - implicit none - integer(bit_kind),intent(inout) :: det(N_int, 2) - integer, intent(in) :: p, s - integer :: ni, pos - - ni = (p-1)/bit_kind_size + 1 - pos = mod(p-1, bit_kind_size) - det(ni,s) = ibset(det(ni,s), pos) -end subroutine - - - BEGIN_PROVIDER [ double precision, h_cache, (N_det_ref,N_det_non_ref) ] -&BEGIN_PROVIDER [ double precision, s2_cache, (N_det_ref,N_det_non_ref) ] - implicit none - integer :: i,j - do i=1,N_det_ref - do j=1,N_det_non_ref - call i_h_j(psi_ref(1,1,i), psi_non_ref(1,1,j), N_int, h_cache(i,j)) - call get_s2(psi_ref(1,1,i), psi_non_ref(1,1,j), N_int, s2_cache(i,j)) - end do - end do -END_PROVIDER - - - -subroutine filter_tq(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList) - - use bitmasks - implicit none - - integer, intent(in) :: i_generator,n_selected, Nint - - integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected) - integer :: i,j,k,m - logical :: is_in_wavefunction - integer,allocatable :: degree(:) - integer,allocatable :: idx(:) - logical :: good - - integer(bit_kind), intent(inout) :: tq(Nint,2,n_selected) !! intent(out) - integer, intent(out) :: N_tq - - integer :: nt,ni - logical, external :: is_connected_to, is_generable - - integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_generators) - integer,intent(in) :: N_miniList - - allocate(degree(psi_det_size)) - allocate(idx(0:psi_det_size)) - N_tq = 0 - - i_loop : do i=1,N_selected - do k=1, N_minilist - if(is_generable(miniList(1,1,k), det_buffer(1,1,i), Nint)) cycle i_loop - end do - - ! Select determinants that are triple or quadruple excitations - ! from the ref - good = .True. - call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx) - !good=(idx(0) == 0) tant que degree > 2 pas retournĂ© par get_excitation_degree_vector - do k=1,idx(0) - if (degree(k) < 3) then - good = .False. - exit - endif - enddo - if (good) then - if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint)) then - N_tq += 1 - do k=1,N_int - tq(k,1,N_tq) = det_buffer(k,1,i) - tq(k,2,N_tq) = det_buffer(k,2,i) - enddo - endif - endif - enddo i_loop -end - - -subroutine filter_tq_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask) - - use bitmasks - implicit none - - integer, intent(in) :: i_generator,n_selected, Nint - - integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected) - integer :: i,j,k,m - logical :: is_in_wavefunction - integer,allocatable :: degree(:) - integer,allocatable :: idx(:) - logical :: good - - integer(bit_kind), intent(inout) :: tq(Nint,2,n_selected) !! intent(out) - integer, intent(out) :: N_tq - - integer :: nt,ni - logical, external :: is_connected_to, is_generable - - integer(bit_kind),intent(in) :: microlist(Nint,2,*) - integer,intent(in) :: ptr_microlist(0:*) - integer,intent(in) :: N_microlist(0:*) - integer(bit_kind),intent(in) :: key_mask(Nint, 2) - - integer :: mobiles(2), smallerlist - - - allocate(degree(psi_det_size)) - allocate(idx(0:psi_det_size)) - N_tq = 0 - - i_loop : do i=1,N_selected - call getMobiles(det_buffer(1,1,i), key_mask, mobiles, Nint) - if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then - smallerlist = mobiles(1) - else - smallerlist = mobiles(2) - end if - - if(N_microlist(smallerlist) > 0) then - do k=ptr_microlist(smallerlist), ptr_microlist(smallerlist)+N_microlist(smallerlist)-1 - if(is_generable(microlist(1,1,k), det_buffer(1,1,i), Nint)) cycle i_loop - end do - end if - - if(N_microlist(0) > 0) then - do k=1, N_microlist(0) - if(is_generable(microlist(1,1,k), det_buffer(1,1,i), Nint)) cycle i_loop - end do - end if - - ! Select determinants that are triple or quadruple excitations - ! from the ref - good = .True. - call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx) - !good=(idx(0) == 0) tant que degree > 2 pas retournĂ© par get_excitation_degree_vector - do k=1,idx(0) - if (degree(k) < 3) then - good = .False. - exit - endif - enddo - if (good) then - if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint)) then - N_tq += 1 - do k=1,N_int - tq(k,1,N_tq) = det_buffer(k,1,i) - tq(k,2,N_tq) = det_buffer(k,2,i) - enddo - endif - endif - enddo i_loop -end - - - - diff --git a/plugins/mrcc_selected/dressing_slave.irp.f b/plugins/mrcc_selected/dressing_slave.irp.f deleted file mode 100644 index c2e5dd55..00000000 --- a/plugins/mrcc_selected/dressing_slave.irp.f +++ /dev/null @@ -1,601 +0,0 @@ -subroutine mrsc2_dressing_slave_tcp(i) - implicit none - integer, intent(in) :: i - BEGIN_DOC -! Task for parallel MR-SC2 - END_DOC - call mrsc2_dressing_slave(0,i) -end - - -subroutine mrsc2_dressing_slave_inproc(i) - implicit none - integer, intent(in) :: i - BEGIN_DOC -! Task for parallel MR-SC2 - END_DOC - call mrsc2_dressing_slave(1,i) -end - -subroutine mrsc2_dressing_slave(thread,iproc) - use f77_zmq - - implicit none - BEGIN_DOC -! Task for parallel MR-SC2 - END_DOC - integer, intent(in) :: thread, iproc -! integer :: j,l - integer :: rc - - integer :: worker_id, task_id - character*(512) :: task - - integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - - integer(ZMQ_PTR), external :: new_zmq_push_socket - integer(ZMQ_PTR) :: zmq_socket_push - - double precision, allocatable :: delta(:,:,:), delta_s2(:,:,:) - - - - integer :: i_state, i, i_I, J, k, k2, k1, kk, ll, degree, degree2, m, l, deg, ni, m2 - integer :: n(2) - integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, kn - logical :: ok - double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al - double precision :: diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv(N_states), cj_inv(N_states) - double precision :: contrib, contrib_s2, wall, iwall - double precision, allocatable :: dleat(:,:,:), dleat_s2(:,:,:) - integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ - integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt - integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp - logical, external :: is_in_wavefunction, isInCassd, detEq - integer,allocatable :: komon(:) - logical :: komoned - !double precision, external :: get_dij - - zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - zmq_socket_push = new_zmq_push_socket(thread) - - call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) - - allocate (dleat(N_states, N_det_non_ref, 2), delta(N_states,0:N_det_non_ref, 2)) - allocate (dleat_s2(N_states, N_det_non_ref, 2), delta_s2(N_states,0:N_det_non_ref, 2)) - allocate(komon(0:N_det_non_ref)) - - do - call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) - if (task_id == 0) exit - read (task,*) i_I, J, k1, k2 - do i_state=1, N_states - ci_inv(i_state) = 1.d0 / psi_ref_coef(i_I,i_state) - cj_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state) - end do - n = 0 - delta(:,0,:) = 0d0 - delta(:,:nlink(J),1) = 0d0 - delta(:,:nlink(i_I),2) = 0d0 - delta_s2(:,0,:) = 0d0 - delta_s2(:,:nlink(J),1) = 0d0 - delta_s2(:,:nlink(i_I),2) = 0d0 - komon(0) = 0 - komoned = .false. - - - - - do kk = k1, k2 - k = det_cepa0_idx(linked(kk, i_I)) - blok = blokMwen(kk, i_I) - - call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,k),exc_Ik,degree,phase_Ik,N_int) - - if(J /= i_I) then - call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp2,ok,N_int) - if(.not. ok) cycle - - l = searchDet(det_cepa0(1,1,cepa0_shortcut(blok)), det_tmp2, cepa0_shortcut(blok+1)-cepa0_shortcut(blok), N_int) - if(l == -1) cycle - ll = cepa0_shortcut(blok)-1+l - l = det_cepa0_idx(ll) - ll = child_num(ll, J) - else - l = k - ll = kk - end if - - - if(.not. komoned) then - m = 0 - m2 = 0 - - do while(m < nlink(i_I) .and. m2 < nlink(J)) - m += 1 - m2 += 1 - if(linked(m, i_I) < linked(m2, J)) then - m2 -= 1 - cycle - else if(linked(m, i_I) > linked(m2, J)) then - m -= 1 - cycle - end if - i = det_cepa0_idx(linked(m, i_I)) - - if(h_cache(J,i) == 0.d0) cycle - if(h_cache(i_I,i) == 0.d0) cycle - - komon(0) += 1 - kn = komon(0) - komon(kn) = i - - do i_state = 1,N_states - dkI = h_cache(J,i) * dij(i_I, i, i_state) - dleat(i_state, kn, 1) = dkI - dleat(i_state, kn, 2) = dkI - - dkI = s2_cache(J,i) * dij(i_I, i, i_state) - dleat_s2(i_state, kn, 1) = dkI - dleat_s2(i_state, kn, 2) = dkI - end do - - end do - - komoned = .true. - end if - - integer :: hpmin(2) - hpmin(1) = 2 - HP(1,k) - hpmin(2) = 2 - HP(2,k) - - do m = 1, komon(0) - - i = komon(m) - if(HP(1,i) <= hpmin(1) .and. HP(2,i) <= hpmin(2) ) then - cycle - end if - - call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int) - if(.not. ok) cycle - - do i_state = 1, N_states - contrib = dij(i_I, k, i_state) * dleat(i_state, m, 2) - contrib_s2 = dij(i_I, k, i_state) * dleat_s2(i_state, m, 2) - delta(i_state,ll,1) += contrib - delta_s2(i_state,ll,1) += contrib_s2 - if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then - delta(i_state,0,1) -= contrib * ci_inv(i_state) * psi_non_ref_coef(l,i_state) - delta_s2(i_state,0,1) -= contrib_s2 * ci_inv(i_state) * psi_non_ref_coef(l,i_state) - endif - - if(I_i == J) cycle - contrib = dij(J, l, i_state) * dleat(i_state, m, 1) - contrib_s2 = dij(J, l, i_state) * dleat_s2(i_state, m, 1) - delta(i_state,kk,2) += contrib - delta_s2(i_state,kk,2) += contrib_s2 - if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then - delta(i_state,0,2) -= contrib * cj_inv(i_state) * psi_non_ref_coef(k,i_state) - delta_s2(i_state,0,2) -= contrib_s2 * cj_inv(i_state) * psi_non_ref_coef(k,i_state) - end if - enddo !i_state - end do ! while - end do ! kk - - - call push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id) - call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) - -! end if - - enddo - - deallocate(delta) - - call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - call end_zmq_push_socket(zmq_socket_push,thread) - -end - - -subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id) - use f77_zmq - implicit none - BEGIN_DOC -! Push integrals in the push socket - END_DOC - - integer, intent(in) :: i_I, J - integer(ZMQ_PTR), intent(in) :: zmq_socket_push - double precision,intent(inout) :: delta(N_states, 0:N_det_non_ref, 2) - double precision,intent(inout) :: delta_s2(N_states, 0:N_det_non_ref, 2) - integer, intent(in) :: task_id - integer :: rc , i_state, i, kk, li - integer,allocatable :: idx(:,:) - integer :: n(2) - logical :: ok - - allocate(idx(N_det_non_ref,2)) - rc = f77_zmq_send( zmq_socket_push, i_I, 4, ZMQ_SNDMORE) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, i_I, 4, ZMQ_SNDMORE)' - stop 'error' - endif - - rc = f77_zmq_send( zmq_socket_push, J, 4, ZMQ_SNDMORE) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, J, 4, ZMQ_SNDMORE)' - stop 'error' - endif - - - do kk=1,2 - n(kk)=0 - if(kk == 1) li = nlink(j) - if(kk == 2) li = nlink(i_I) - do i=1, li - ok = .false. - do i_state=1,N_states - if(delta(i_state, i, kk) /= 0d0) then - ok = .true. - exit - end if - end do - - if(ok) then - n(kk) += 1 -! idx(n,kk) = i - if(kk == 1) then - idx(n(1),1) = det_cepa0_idx(linked(i, J)) - else - idx(n(2),2) = det_cepa0_idx(linked(i, i_I)) - end if - - do i_state=1, N_states - delta(i_state, n(kk), kk) = delta(i_state, i, kk) - end do - end if - end do - - rc = f77_zmq_send( zmq_socket_push, n(kk), 4, ZMQ_SNDMORE) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, n, 4, ZMQ_SNDMORE)' - stop 'error' - endif - - if(n(kk) /= 0) then - rc = f77_zmq_send( zmq_socket_push, delta(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE) ! delta(1,0,1) = delta_I delta(1,0,2) = delta_J - if (rc /= (n(kk)+1)*8*N_states) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, delta, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)' - stop 'error' - endif - - rc = f77_zmq_send( zmq_socket_push, delta_s2(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE) ! delta_s2(1,0,1) = delta_I delta_s2(1,0,2) = delta_J - if (rc /= (n(kk)+1)*8*N_states) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, delta_s2, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)' - stop 'error' - endif - - rc = f77_zmq_send( zmq_socket_push, idx(1,kk), n(kk)*4, ZMQ_SNDMORE) - if (rc /= n(kk)*4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, delta, 8*n(kk), ZMQ_SNDMORE)' - stop 'error' - endif - end if - end do - - - rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, task_id, 4, 0)' - stop 'error' - endif - -! ! Activate is zmq_socket_push is a REQ -! integer :: idummy -! rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) -! if (rc /= 4) then -! print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' -! stop 'error' -! endif -end - - - -subroutine pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, delta_s2, task_id) - use f77_zmq - implicit none - BEGIN_DOC -! Push integrals in the push socket - END_DOC - - integer(ZMQ_PTR), intent(in) :: zmq_socket_pull - integer, intent(out) :: i_I, J, n(2) - double precision, intent(inout) :: delta(N_states, 0:N_det_non_ref, 2) - double precision, intent(inout) :: delta_s2(N_states, 0:N_det_non_ref, 2) - integer, intent(out) :: task_id - integer :: rc , i, kk - integer,intent(inout) :: idx(N_det_non_ref,2) - logical :: ok - - rc = f77_zmq_recv( zmq_socket_pull, i_I, 4, ZMQ_SNDMORE) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, i_I, 4, ZMQ_SNDMORE)' - stop 'error' - endif - - rc = f77_zmq_recv( zmq_socket_pull, J, 4, ZMQ_SNDMORE) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, J, 4, ZMQ_SNDMORE)' - stop 'error' - endif - - do kk = 1, 2 - rc = f77_zmq_recv( zmq_socket_pull, n(kk), 4, ZMQ_SNDMORE) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, n, 4, ZMQ_SNDMORE)' - stop 'error' - endif - - if(n(kk) /= 0) then - rc = f77_zmq_recv( zmq_socket_pull, delta(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE) - if (rc /= (n(kk)+1)*8*N_states) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, delta, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)' - stop 'error' - endif - - rc = f77_zmq_recv( zmq_socket_pull, delta_s2(1,0,kk), (n(kk)+1)*8*N_states, ZMQ_SNDMORE) - if (rc /= (n(kk)+1)*8*N_states) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, delta_s2, (n(kk)+1)*8*N_states, ZMQ_SNDMORE)' - stop 'error' - endif - - rc = f77_zmq_recv( zmq_socket_pull, idx(1,kk), n(kk)*4, ZMQ_SNDMORE) - if (rc /= n(kk)*4) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, idx(1,kk), n(kk)*4, ZMQ_SNDMORE)' - stop 'error' - endif - end if - end do - - rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)' - stop 'error' - endif - - -! ! Activate is zmq_socket_pull is a REP -! integer :: idummy -! rc = f77_zmq_send( zmq_socket_pull, idummy, 4, 0) -! if (rc /= 4) then -! print *, irp_here, 'f77_zmq_send( zmq_socket_pull, idummy, 4, 0)' -! stop 'error' -! endif -end - - - -subroutine mrsc2_dressing_collector(delta_ii_,delta_ij_,delta_ii_s2_,delta_ij_s2_) - use f77_zmq - implicit none - BEGIN_DOC -! Collects results from the AO integral calculation - END_DOC - - double precision,intent(inout) :: delta_ij_(N_states,N_det_non_ref,N_det_ref) - double precision,intent(inout) :: delta_ii_(N_states,N_det_ref) - double precision,intent(inout) :: delta_ij_s2_(N_states,N_det_non_ref,N_det_ref) - double precision,intent(inout) :: delta_ii_s2_(N_states,N_det_ref) - -! integer :: j,l - integer :: rc - - double precision, allocatable :: delta(:,:,:), delta_s2(:,:,:) - - integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - - integer(ZMQ_PTR), external :: new_zmq_pull_socket - integer(ZMQ_PTR) :: zmq_socket_pull - - integer*8 :: control, accu - integer :: task_id, more - - integer :: I_i, J, l, i_state, n(2), kk - integer,allocatable :: idx(:,:) - - delta_ii_(:,:) = 0d0 - delta_ij_(:,:,:) = 0d0 - delta_ii_s2_(:,:) = 0d0 - delta_ij_s2_(:,:,:) = 0d0 - - zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - zmq_socket_pull = new_zmq_pull_socket() - - allocate ( delta(N_states,0:N_det_non_ref,2), delta_s2(N_states,0:N_det_non_ref,2) ) - - allocate(idx(N_det_non_ref,2)) - more = 1 - do while (more == 1) - - call pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, delta_s2, task_id) - - - do l=1, n(1) - do i_state=1,N_states - delta_ij_(i_state,idx(l,1),i_I) += delta(i_state,l,1) - delta_ij_s2_(i_state,idx(l,1),i_I) += delta_s2(i_state,l,1) - end do - end do - - do l=1, n(2) - do i_state=1,N_states - delta_ij_(i_state,idx(l,2),J) += delta(i_state,l,2) - delta_ij_s2_(i_state,idx(l,2),J) += delta_s2(i_state,l,2) - end do - end do - - - if(n(1) /= 0) then - do i_state=1,N_states - delta_ii_(i_state,i_I) += delta(i_state,0,1) - delta_ii_s2_(i_state,i_I) += delta_s2(i_state,0,1) - end do - end if - - if(n(2) /= 0) then - do i_state=1,N_states - delta_ii_(i_state,J) += delta(i_state,0,2) - delta_ii_s2_(i_state,J) += delta_s2(i_state,0,2) - end do - end if - - - if (task_id /= 0) then - call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) - endif - - - enddo - deallocate( delta, delta_s2 ) - - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - call end_zmq_pull_socket(zmq_socket_pull) - -end - - - - - BEGIN_PROVIDER [ double precision, delta_ij_old, (N_states,N_det_non_ref,N_det_ref) ] -&BEGIN_PROVIDER [ double precision, delta_ii_old, (N_states,N_det_ref) ] -&BEGIN_PROVIDER [ double precision, delta_ij_s2_old, (N_states,N_det_non_ref,N_det_ref) ] -&BEGIN_PROVIDER [ double precision, delta_ii_s2_old, (N_states,N_det_ref) ] - implicit none - - integer :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni, m2 - integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, nex, nzer, ntot -! integer, allocatable :: linked(:,:), blokMwen(:, :), nlink(:) - logical :: ok - double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al, diI, hIi, hJi, delta_JI, dkI(N_states), HkI, ci_inv(N_states), dia_hla(N_states) - double precision :: contrib, wall, iwall ! , searchance(N_det_ref) - integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ - integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt - integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp - logical, external :: is_in_wavefunction, isInCassd, detEq - character*(512) :: task - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - - integer :: KKsize = 1000000 - - - call new_parallel_job(zmq_to_qp_run_socket,'mrsc2') - - - call wall_time(iwall) -! allocate(linked(N_det_non_ref, N_det_ref), blokMwen(N_det_non_ref, N_det_ref), nlink(N_det_ref)) - - -! searchance = 0d0 -! do J = 1, N_det_ref -! nlink(J) = 0 -! do blok=1,cepa0_shortcut(0) -! do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1 -! call get_excitation_degree(psi_ref(1,1,J),det_cepa0(1,1,k),degree,N_int) -! if(degree <= 2) then -! nlink(J) += 1 -! linked(nlink(J),J) = k -! blokMwen(nlink(J),J) = blok -! searchance(J) += 1d0 + log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok))) -! end if -! end do -! end do -! end do - - - -! stop - nzer = 0 - ntot = 0 - do nex = 3, 0, -1 - print *, "los ",nex - do I_s = N_det_ref, 1, -1 -! if(mod(I_s,1) == 0) then -! call wall_time(wall) -! wall = wall-iwall -! print *, I_s, "/", N_det_ref, wall * (dfloat(N_det_ref) / dfloat(I_s)), wall, wall * (dfloat(N_det_ref) / dfloat(I_s))-wall -! end if - - - do J_s = 1, I_s - - call get_excitation_degree(psi_ref(1,1,J_s), psi_ref(1,1,I_s), degree, N_int) - if(degree /= nex) cycle - if(nex == 3) nzer = nzer + 1 - ntot += 1 -! if(degree > 3) then -! deg += 1 -! cycle -! else if(degree == -10) then -! KKsize = 100000 -! else -! KKsize = 1000000 -! end if - - - - if(searchance(I_s) < searchance(J_s)) then - i_I = I_s - J = J_s - else - i_I = J_s - J = I_s - end if - - KKsize = nlink(1) - if(nex == 0) KKsize = int(float(nlink(1)) / float(nlink(i_I)) * (float(nlink(1)) / 64d0)) - - !if(KKsize == 0) stop "ZZEO" - - do kk = 1 , nlink(i_I), KKsize - write(task,*) I_i, J, kk, int(min(kk+KKsize-1, nlink(i_I))) - call add_task_to_taskserver(zmq_to_qp_run_socket,task) - end do - - ! do kk = 1 , nlink(i_I) - ! k = linked(kk,i_I) - ! blok = blokMwen(kk,i_I) - ! write(task,*) I_i, J, k, blok - ! call add_task_to_taskserver(zmq_to_qp_run_socket,task) - ! - ! enddo !kk - enddo !J - - enddo !I - end do ! nex - print *, "tasked" -! integer(ZMQ_PTR) ∷ collector_thread -! external ∷ ao_bielec_integrals_in_map_collector -! rc = pthread_create(collector_thread, mrsc2_dressing_collector) - print *, nzer, ntot, float(nzer) / float(ntot) - provide nproc - !$OMP PARALLEL DEFAULT(none) SHARED(delta_ii_old,delta_ij_old,delta_ii_s2_old,delta_ij_s2_old) PRIVATE(i) NUM_THREADS(nproc+1) - i = omp_get_thread_num() - if (i==0) then - call mrsc2_dressing_collector(delta_ii_old,delta_ij_old,delta_ii_s2_old,delta_ij_s2_old) - else - call mrsc2_dressing_slave_inproc(i) - endif - !$OMP END PARALLEL - -! rc = pthread_join(collector_thread) - call end_parallel_job(zmq_to_qp_run_socket, 'mrsc2') - - -END_PROVIDER - - - diff --git a/plugins/mrcc_selected/ezfio_interface.irp.f b/plugins/mrcc_selected/ezfio_interface.irp.f deleted file mode 100644 index 062af449..00000000 --- a/plugins/mrcc_selected/ezfio_interface.irp.f +++ /dev/null @@ -1,61 +0,0 @@ -! DO NOT MODIFY BY HAND -! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py -! from file /home/scemama/quantum_package/src/mrcc_selected/EZFIO.cfg - - -BEGIN_PROVIDER [ double precision, thresh_dressed_ci ] - implicit none - BEGIN_DOC -! Threshold on the convergence of the dressed CI energy - END_DOC - - logical :: has - PROVIDE ezfio_filename - - call ezfio_has_mrcc_selected_thresh_dressed_ci(has) - if (has) then - call ezfio_get_mrcc_selected_thresh_dressed_ci(thresh_dressed_ci) - else - print *, 'mrcc_selected/thresh_dressed_ci not found in EZFIO file' - stop 1 - endif - -END_PROVIDER - -BEGIN_PROVIDER [ integer, n_it_max_dressed_ci ] - implicit none - BEGIN_DOC -! Maximum number of dressed CI iterations - END_DOC - - logical :: has - PROVIDE ezfio_filename - - call ezfio_has_mrcc_selected_n_it_max_dressed_ci(has) - if (has) then - call ezfio_get_mrcc_selected_n_it_max_dressed_ci(n_it_max_dressed_ci) - else - print *, 'mrcc_selected/n_it_max_dressed_ci not found in EZFIO file' - stop 1 - endif - -END_PROVIDER - -BEGIN_PROVIDER [ integer, lambda_type ] - implicit none - BEGIN_DOC -! lambda type - END_DOC - - logical :: has - PROVIDE ezfio_filename - - call ezfio_has_mrcc_selected_lambda_type(has) - if (has) then - call ezfio_get_mrcc_selected_lambda_type(lambda_type) - else - print *, 'mrcc_selected/lambda_type not found in EZFIO file' - stop 1 - endif - -END_PROVIDER diff --git a/plugins/mrcc_selected/mrcc_selected.irp.f b/plugins/mrcc_selected/mrcc_selected.irp.f deleted file mode 100644 index 91592e62..00000000 --- a/plugins/mrcc_selected/mrcc_selected.irp.f +++ /dev/null @@ -1,19 +0,0 @@ -program mrsc2sub - implicit none - double precision, allocatable :: energy(:) - allocate (energy(N_states)) - - !mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc - mrmode = 3 - - read_wf = .True. - SOFT_TOUCH read_wf - call print_cas_coefs - call set_generators_bitmasks_as_holes_and_particles - call run(N_states,energy) - if(do_pt2_end)then - call run_pt2(N_states,energy) - endif - deallocate(energy) -end - diff --git a/plugins/mrcc_selected/mrcepa0_general.irp.f b/plugins/mrcc_selected/mrcepa0_general.irp.f deleted file mode 100644 index e3a2d1f5..00000000 --- a/plugins/mrcc_selected/mrcepa0_general.irp.f +++ /dev/null @@ -1,245 +0,0 @@ - - -subroutine run(N_st,energy) - implicit none - - integer, intent(in) :: N_st - double precision, intent(out) :: energy(N_st) - - integer :: i,j - - double precision :: E_new, E_old, delta_e - integer :: iteration - double precision :: E_past(4) - - integer :: n_it_mrcc_max - double precision :: thresh_mrcc - double precision, allocatable :: lambda(:) - allocate (lambda(N_states)) - - - thresh_mrcc = thresh_dressed_ci - n_it_mrcc_max = n_it_max_dressed_ci - - if(n_it_mrcc_max == 1) then - do j=1,N_states_diag - do i=1,N_det - psi_coef(i,j) = CI_eigenvectors_dressed(i,j) - enddo - enddo - SOFT_TOUCH psi_coef ci_energy_dressed - call write_double(6,ci_energy_dressed(1),"Final MRCC energy") - call ezfio_set_mrcepa0_energy(ci_energy_dressed(1)) - call save_wavefunction - energy(:) = ci_energy_dressed(:) - else - E_new = 0.d0 - delta_E = 1.d0 - iteration = 0 - lambda = 1.d0 - do while (delta_E > thresh_mrcc) - iteration += 1 - print *, '===========================' - print *, 'MRCEPA0 Iteration', iteration - print *, '===========================' - print *, '' - E_old = sum(ci_energy_dressed) - call write_double(6,ci_energy_dressed(1),"MRCEPA0 energy") - call diagonalize_ci_dressed(lambda) - E_new = sum(ci_energy_dressed) - delta_E = dabs(E_new - E_old) - call save_wavefunction - call ezfio_set_mrcepa0_energy(ci_energy_dressed(1)) - if (iteration >= n_it_mrcc_max) then - exit - endif - enddo - call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy") - energy(:) = ci_energy_dressed(:) - endif -end - - -subroutine print_cas_coefs - implicit none - - integer :: i,j - print *, 'CAS' - print *, '===' - do i=1,N_det_cas - print *, (psi_cas_coef(i,j), j=1,N_states) - call debug_det(psi_cas(1,1,i),N_int) - enddo - call write_double(6,ci_energy(1),"Initial CI energy") - -end - - - - -subroutine run_pt2_old(N_st,energy) - implicit none - integer :: i,j,k - integer, intent(in) :: N_st - double precision, intent(in) :: energy(N_st) - double precision :: pt2_redundant(N_st), pt2(N_st) - double precision :: norm_pert(N_st),H_pert_diag(N_st) - - pt2_redundant = 0.d0 - pt2 = 0d0 - !if(lambda_mrcc_pt2(0) == 0) return - - print*,'Last iteration only to compute the PT2' - - print * ,'Computing the redundant PT2 contribution' - - if (mrmode == 1) then - - N_det_generators = lambda_mrcc_kept(0) - N_det_selectors = lambda_mrcc_kept(0) - - do i=1,N_det_generators - j = lambda_mrcc_kept(i) - do k=1,N_int - psi_det_generators(k,1,i) = psi_non_ref(k,1,j) - psi_det_generators(k,2,i) = psi_non_ref(k,2,j) - psi_selectors(k,1,i) = psi_non_ref(k,1,j) - psi_selectors(k,2,i) = psi_non_ref(k,2,j) - enddo - do k=1,N_st - psi_coef_generators(i,k) = psi_non_ref_coef(j,k) - psi_selectors_coef(i,k) = psi_non_ref_coef(j,k) - enddo - enddo - - else - - N_det_generators = N_det_non_ref - N_det_selectors = N_det_non_ref - - do i=1,N_det_generators - j = i - do k=1,N_int - psi_det_generators(k,1,i) = psi_non_ref(k,1,j) - psi_det_generators(k,2,i) = psi_non_ref(k,2,j) - psi_selectors(k,1,i) = psi_non_ref(k,1,j) - psi_selectors(k,2,i) = psi_non_ref(k,2,j) - enddo - do k=1,N_st - psi_coef_generators(i,k) = psi_non_ref_coef(j,k) - psi_selectors_coef(i,k) = psi_non_ref_coef(j,k) - enddo - enddo - - endif - - SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed - SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized - - call H_apply_mrcepa_PT2(pt2_redundant, norm_pert, H_pert_diag, N_st) - - print * ,'Computing the remaining contribution' - - threshold_selectors = max(threshold_selectors,threshold_selectors_pt2) - threshold_generators = max(threshold_generators,threshold_generators_pt2) - - N_det_generators = N_det_non_ref + N_det_ref - N_det_selectors = N_det_non_ref + N_det_ref - - psi_det_generators(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref) - psi_selectors(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref) - psi_coef_generators(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:) - psi_selectors_coef(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:) - - do i=N_det_ref+1,N_det_generators - j = i-N_det_ref - do k=1,N_int - psi_det_generators(k,1,i) = psi_non_ref(k,1,j) - psi_det_generators(k,2,i) = psi_non_ref(k,2,j) - psi_selectors(k,1,i) = psi_non_ref(k,1,j) - psi_selectors(k,2,i) = psi_non_ref(k,2,j) - enddo - do k=1,N_st - psi_coef_generators(i,k) = psi_non_ref_coef(j,k) - psi_selectors_coef(i,k) = psi_non_ref_coef(j,k) - enddo - enddo - - SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed - SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized - - call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag, N_st) - - - print *, "Redundant PT2 :",pt2_redundant - print *, "Full PT2 :",pt2 - print *, lambda_mrcc_kept(0), N_det, N_det_ref, psi_coef(1,1), psi_ref_coef(1,1) - pt2 = pt2 - pt2_redundant - - print *, 'Final step' - print *, 'N_det = ', N_det - print *, 'N_states = ', N_states - print *, 'PT2 = ', pt2 - print *, 'E = ', energy - print *, 'E+PT2 = ', energy+pt2 - print *, '-----' - - - call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1)) - -end - -subroutine run_pt2(N_st,energy) - implicit none - integer :: i,j,k - integer, intent(in) :: N_st - double precision, intent(in) :: energy(N_st) - double precision :: pt2(N_st) - double precision :: norm_pert(N_st),H_pert_diag(N_st) - - pt2 = 0d0 - !if(lambda_mrcc_pt2(0) == 0) return - - print*,'Last iteration only to compute the PT2' - - N_det_generators = N_det_cas - N_det_selectors = N_det_non_ref - - do i=1,N_det_generators - do k=1,N_int - psi_det_generators(k,1,i) = psi_ref(k,1,i) - psi_det_generators(k,2,i) = psi_ref(k,2,i) - enddo - do k=1,N_st - psi_coef_generators(i,k) = psi_ref_coef(i,k) - enddo - enddo - do i=1,N_det - do k=1,N_int - psi_selectors(k,1,i) = psi_det_sorted(k,1,i) - psi_selectors(k,2,i) = psi_det_sorted(k,2,i) - enddo - do k=1,N_st - psi_selectors_coef(i,k) = psi_coef_sorted(i,k) - enddo - enddo - - SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed - SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized - - call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag, N_st) - -! call ezfio_set_full_ci_energy_pt2(energy+pt2) - - print *, 'Final step' - print *, 'N_det = ', N_det - print *, 'N_states = ', N_states - print *, 'PT2 = ', pt2 - print *, 'E = ', energy - print *, 'E+PT2 = ', energy+pt2 - print *, '-----' - - call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1)) - -end - From 5b8e54825a9c1292d17a52e668c0c36b7ca55e58 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 20 Apr 2017 17:50:43 +0200 Subject: [PATCH 63/64] CRLF --- plugins/CAS_SD_ZMQ/selection.irp.f | 2414 +++++++++++++-------------- plugins/Full_CI_ZMQ/selection.irp.f | 2404 +++++++++++++------------- 2 files changed, 2409 insertions(+), 2409 deletions(-) diff --git a/plugins/CAS_SD_ZMQ/selection.irp.f b/plugins/CAS_SD_ZMQ/selection.irp.f index 33aab57d..a0eb5efd 100644 --- a/plugins/CAS_SD_ZMQ/selection.irp.f +++ b/plugins/CAS_SD_ZMQ/selection.irp.f @@ -1,1207 +1,1207 @@ -use bitmasks - - -double precision function integral8(i,j,k,l) - implicit none - - integer, intent(in) :: i,j,k,l - double precision, external :: get_mo_bielec_integral - integer :: ii - ii = l-mo_integrals_cache_min - ii = ior(ii, k-mo_integrals_cache_min) - ii = ior(ii, j-mo_integrals_cache_min) - ii = ior(ii, i-mo_integrals_cache_min) - if (iand(ii, -64) /= 0) then - integral8 = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) - else - ii = l-mo_integrals_cache_min - ii = ior( ishft(ii,6), k-mo_integrals_cache_min) - ii = ior( ishft(ii,6), j-mo_integrals_cache_min) - ii = ior( ishft(ii,6), i-mo_integrals_cache_min) - integral8 = mo_integrals_cache(ii) - endif -end function - - -BEGIN_PROVIDER [ integer(1), psi_phasemask, (N_int*bit_kind_size, 2, N_det)] - use bitmasks - implicit none - - integer :: i - do i=1, N_det - call get_mask_phase(psi_selectors(1,1,i), psi_phasemask(1,1,i)) - end do -END_PROVIDER - - -subroutine assert(cond, msg) - character(*), intent(in) :: msg - logical, intent(in) :: cond - - if(.not. cond) then - print *, "assert fail: "//msg - stop - end if -end subroutine - - -subroutine get_mask_phase(det, phasemask) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: det(N_int, 2) - integer(1), intent(out) :: phasemask(N_int*bit_kind_size, 2) - integer :: s, ni, i - logical :: change - - phasemask = 0_1 - do s=1,2 - change = .false. - do ni=1,N_int - do i=0,bit_kind_size-1 - if(BTEST(det(ni, s), i)) change = .not. change - if(change) phasemask((ni-1)*bit_kind_size + i + 1, s) = 1_1 - end do - end do - end do -end subroutine - - -subroutine select_connected(i_generator,E0,pt2,b) - use bitmasks - use selection_types - implicit none - integer, intent(in) :: i_generator - type(selection_buffer), intent(inout) :: b - double precision, intent(inout) :: pt2(N_states) - integer :: k,l - double precision, intent(in) :: E0(N_states) - - integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2) - double precision :: fock_diag_tmp(2,mo_tot_num+1) - - call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int) - - do l=1,N_generators_bitmask - do k=1,N_int - hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator)) - hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator)) - particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) ) - particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) ) - - enddo - call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b) - call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b) - enddo -end subroutine - - -double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2) - use bitmasks - implicit none - - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - integer, intent(in) :: s1, s2, h1, h2, p1, p2 - logical :: change - integer(1) :: np - double precision, parameter :: res(0:1) = (/1d0, -1d0/) - - np = phasemask(h1,s1) + phasemask(p1,s1) + phasemask(h2,s2) + phasemask(p2,s2) - if(p1 < h1) np = np + 1_1 - if(p2 < h2) np = np + 1_1 - - if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1 - get_phase_bi = res(iand(np,1_1)) -end function - - - -! Selection single -! ---------------- - -subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) - use bitmasks - use selection_types - implicit none - BEGIN_DOC -! Select determinants connected to i_det by H - END_DOC - integer, intent(in) :: i_gen - integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) - double precision, intent(in) :: fock_diag_tmp(mo_tot_num) - double precision, intent(in) :: E0(N_states) - double precision, intent(inout) :: pt2(N_states) - type(selection_buffer), intent(inout) :: buf - - double precision :: vect(N_states, mo_tot_num) - logical :: bannedOrb(mo_tot_num) - integer :: i, j, k - integer :: h1,h2,s1,s2,i1,i2,ib,sp - integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2) - logical :: fullMatch, ok - - - do k=1,N_int - hole (k,1) = iand(psi_det_generators(k,1,i_gen), hole_mask(k,1)) - hole (k,2) = iand(psi_det_generators(k,2,i_gen), hole_mask(k,2)) - particle(k,1) = iand(not(psi_det_generators(k,1,i_gen)), particle_mask(k,1)) - particle(k,2) = iand(not(psi_det_generators(k,2,i_gen)), particle_mask(k,2)) - enddo - - ! Create lists of holes and particles - ! ----------------------------------- - - integer :: N_holes(2), N_particles(2) - integer :: hole_list(N_int*bit_kind_size,2) - integer :: particle_list(N_int*bit_kind_size,2) - - call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) - call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) - - do sp=1,2 - do i=1, N_holes(sp) - h1 = hole_list(i,sp) - call apply_hole(psi_det_generators(1,1,i_gen), sp, h1, mask, ok, N_int) - bannedOrb = .true. - do j=1,N_particles(sp) - bannedOrb(particle_list(j, sp)) = .false. - end do - call spot_hasBeen(mask, sp, psi_selectors, i_gen, N_det, bannedOrb, fullMatch) - if(fullMatch) cycle - vect = 0d0 - call splash_p(mask, sp, psi_selectors(1,1,i_gen), psi_phasemask(1,1,i_gen), psi_selectors_coef_transp(1,i_gen), N_det_selectors - i_gen + 1, bannedOrb, vect) - call fill_buffer_single(i_gen, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf) - end do - enddo -end subroutine - - -subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf) - use bitmasks - use selection_types - implicit none - - integer, intent(in) :: i_generator, sp, h1 - double precision, intent(in) :: vect(N_states, mo_tot_num) - logical, intent(in) :: bannedOrb(mo_tot_num) - double precision, intent(in) :: fock_diag_tmp(mo_tot_num) - double precision, intent(in) :: E0(N_states) - double precision, intent(inout) :: pt2(N_states) - type(selection_buffer), intent(inout) :: buf - logical :: ok - integer :: s1, s2, p1, p2, ib, istate - integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) - double precision :: e_pert, delta_E, val, Hii, max_e_pert, tmp - double precision, external :: diag_H_mat_elem_fock - - - call apply_hole(psi_det_generators(1,1,i_generator), sp, h1, mask, ok, N_int) - - do p1=1,mo_tot_num - if(bannedOrb(p1)) cycle - if(vect(1, p1) == 0d0) cycle - call apply_particle(mask, sp, p1, det, ok, N_int) - - Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) - max_e_pert = 0d0 - - do istate=1,N_states - val = vect(istate, p1) + vect(istate, p1) - delta_E = E0(istate) - Hii - tmp = dsqrt(delta_E * delta_E + val * val) - if (delta_E < 0.d0) then - tmp = -tmp - endif - e_pert = 0.5d0 * ( tmp - delta_E) - pt2(istate) += e_pert - if(dabs(e_pert) > dabs(max_e_pert)) max_e_pert = e_pert - end do - - if(dabs(max_e_pert) > buf%mini) then - call add_to_selection_buffer(buf, det, max_e_pert) - endif - end do -end subroutine - - -subroutine splash_p(mask, sp, det, phasemask, coefs, N_sel, bannedOrb, vect) - use bitmasks - implicit none - - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int,2,N_sel) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2, N_sel) - double precision, intent(in) :: coefs(N_states, N_sel) - integer, intent(in) :: sp, N_sel - logical, intent(inout) :: bannedOrb(mo_tot_num) - double precision, intent(inout) :: vect(N_states, mo_tot_num) - - integer :: i, j, h(0:2,2), p(0:3,2), nt - integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) - - do i=1,N_int - negMask(i,1) = not(mask(i,1)) - negMask(i,2) = not(mask(i,2)) - end do - - do i=1, N_sel - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt > 3) cycle - - do j=1,N_int - perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) - perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) - end do - - call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int) - call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int) - - call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int) - call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int) - - if(nt == 3) then - call get_m2(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) - else if(nt == 2) then - call get_m1(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) - else - call get_m0(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) - end if - end do -end subroutine - - -subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: vect(N_states, mo_tot_num) - integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) - integer :: i, j, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti - double precision :: hij - double precision, external :: get_phase_bi, integral8 - - integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) - integer, parameter :: turn2(2) = (/2,1/) - - if(h(0,sp) == 2) then - h1 = h(1, sp) - h2 = h(2, sp) - do i=1,3 - puti = p(i, sp) - if(bannedOrb(puti)) cycle - p1 = p(turn3_2(1,i), sp) - p2 = p(turn3_2(2,i), sp) - hij = integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2) - hij *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2) - vect(:, puti) += hij * coefs - end do - else if(h(0,sp) == 1) then - sfix = turn2(sp) - hfix = h(1,sfix) - pfix = p(1,sfix) - hmob = h(1,sp) - do j=1,2 - puti = p(j, sp) - if(bannedOrb(puti)) cycle - pmob = p(turn2(j), sp) - hij = integral8(pfix, pmob, hfix, hmob) - hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix) - vect(:, puti) += hij * coefs - end do - else - puti = p(1,sp) - if(.not. bannedOrb(puti)) then - sfix = turn2(sp) - p1 = p(1,sfix) - p2 = p(2,sfix) - h1 = h(1,sfix) - h2 = h(2,sfix) - hij = (integral8(p1,p2,h1,h2) - integral8(p2,p1,h1,h2)) - hij *= get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2) - vect(:, puti) += hij * coefs - end if - end if -end subroutine - - - -subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: vect(N_states, mo_tot_num) - integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) - integer :: i, hole, p1, p2, sh - logical :: ok, lbanned(mo_tot_num) - integer(bit_kind) :: det(N_int, 2) - double precision :: hij - double precision, external :: get_phase_bi, integral8 - - lbanned = bannedOrb - sh = 1 - if(h(0,2) == 1) sh = 2 - hole = h(1, sh) - lbanned(p(1,sp)) = .true. - if(p(0,sp) == 2) lbanned(p(2,sp)) = .true. - !print *, "SPm1", sp, sh - - p1 = p(1, sp) - - if(sp == sh) then - p2 = p(2, sp) - lbanned(p2) = .true. - - do i=1,hole-1 - if(lbanned(i)) cycle - hij = (integral8(p1, p2, i, hole) - integral8(p2, p1, i, hole)) - hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2) - vect(:,i) += hij * coefs - end do - do i=hole+1,mo_tot_num - if(lbanned(i)) cycle - hij = (integral8(p1, p2, hole, i) - integral8(p2, p1, hole, i)) - hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2) - vect(:,i) += hij * coefs - end do - - call apply_particle(mask, sp, p2, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - vect(:, p2) += hij * coefs - else - p2 = p(1, sh) - do i=1,mo_tot_num - if(lbanned(i)) cycle - hij = integral8(p1, p2, i, hole) - hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2) - vect(:,i) += hij * coefs - end do - end if - - call apply_particle(mask, sp, p1, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - vect(:, p1) += hij * coefs -end subroutine - - -subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: vect(N_states, mo_tot_num) - integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) - integer :: i - logical :: ok, lbanned(mo_tot_num) - integer(bit_kind) :: det(N_int, 2) - double precision :: hij - - lbanned = bannedOrb - lbanned(p(1,sp)) = .true. - do i=1,mo_tot_num - if(lbanned(i)) cycle - call apply_particle(mask, sp, i, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - vect(:, i) += hij * coefs - end do -end subroutine - - -subroutine spot_hasBeen(mask, sp, det, i_gen, N, banned, fullMatch) - use bitmasks - implicit none - - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) - integer, intent(in) :: i_gen, N, sp - logical, intent(inout) :: banned(mo_tot_num) - logical, intent(out) :: fullMatch - - - integer :: i, j, na, nb, list(3), nt - integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) - - fullMatch = .false. - - do i=1,N_int - negMask(i,1) = not(mask(i,1)) - negMask(i,2) = not(mask(i,2)) - end do - - do i=1, N - nt = 0 - - do j=1, N_int - myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) - myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) - nt += popcnt(myMask(j, 1)) + popcnt(myMask(j, 2)) - end do - - if(nt > 3) cycle - - if(nt <= 2 .and. i < i_gen) then - fullMatch = .true. - return - end if - - call bitstring_to_list(myMask(1,sp), list(1), na, N_int) - - if(nt == 3 .and. i < i_gen) then - do j=1,na - banned(list(j)) = .true. - end do - else if(nt == 1 .and. na == 1) then - banned(list(1)) = .true. - end if - end do -end subroutine - - - - -! Selection double -! ---------------- - -subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) - use bitmasks - use selection_types - implicit none - - integer, intent(in) :: i_generator - integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) - double precision, intent(in) :: fock_diag_tmp(mo_tot_num) - double precision, intent(in) :: E0(N_states) - double precision, intent(inout) :: pt2(N_states) - type(selection_buffer), intent(inout) :: buf - - double precision :: mat(N_states, mo_tot_num, mo_tot_num) - integer :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii - integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2), pmask(N_int, 2) - logical :: fullMatch, ok - - integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2) - integer,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:) - integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :) - - allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det)) - allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), interesting(0:N_det_selectors), fullinteresting(0:N_det)) - - do k=1,N_int - hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1)) - hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2)) - particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1)) - particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2)) - enddo - - integer :: N_holes(2), N_particles(2) - integer :: hole_list(N_int*bit_kind_size,2) - integer :: particle_list(N_int*bit_kind_size,2) - - call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) - call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) - - - preinteresting(0) = 0 - prefullinteresting(0) = 0 - - do i=1,N_int - negMask(i,1) = not(psi_det_generators(i,1,i_generator)) - negMask(i,2) = not(psi_det_generators(i,2,i_generator)) - end do - - do i=1,N_det - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), psi_selectors(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), psi_selectors(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt <= 4) then - if(i <= N_det_selectors) then - preinteresting(0) += 1 - preinteresting(preinteresting(0)) = i - else if(nt <= 2) then - prefullinteresting(0) += 1 - prefullinteresting(prefullinteresting(0)) = i - end if - end if - end do - - - do s1=1,2 - do i1=N_holes(s1),1,-1 ! Generate low excitations first - h1 = hole_list(i1,s1) - call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int) - - do i=1,N_int - negMask(i,1) = not(pmask(i,1)) - negMask(i,2) = not(pmask(i,2)) - end do - - interesting(0) = 0 - fullinteresting(0) = 0 - - do ii=1,preinteresting(0) - i = preinteresting(ii) - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), psi_selectors(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), psi_selectors(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt <= 4) then - interesting(0) += 1 - interesting(interesting(0)) = i - minilist(:,:,interesting(0)) = psi_selectors(:,:,i) - if(nt <= 2) then - fullinteresting(0) += 1 - fullinteresting(fullinteresting(0)) = i - fullminilist(:,:,fullinteresting(0)) = psi_selectors(:,:,i) - end if - end if - end do - - do ii=1,prefullinteresting(0) - i = prefullinteresting(ii) - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), psi_selectors(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), psi_selectors(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt <= 2) then - fullinteresting(0) += 1 - fullinteresting(fullinteresting(0)) = i - fullminilist(:,:,fullinteresting(0)) = psi_selectors(:,:,i) - end if - end do - - do s2=s1,2 - sp = s1 - if(s1 /= s2) sp = 3 - - ib = 1 - if(s1 == s2) ib = i1+1 - do i2=N_holes(s2),ib,-1 ! Generate low excitations first - - h2 = hole_list(i2,s2) - call apply_hole(pmask, s2,h2, mask, ok, N_int) - - logical :: banned(mo_tot_num, mo_tot_num,2) - logical :: bannedOrb(mo_tot_num, 2) - - banned = .false. - - call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) - - if(fullMatch) cycle - - bannedOrb(1:mo_tot_num, 1:2) = .true. - do s3=1,2 - do i=1,N_particles(s3) - bannedOrb(particle_list(i,s3), s3) = .false. - enddo - enddo - - mat = 0d0 - call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting) - call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) - enddo - enddo - enddo - enddo -end subroutine - - -subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) - use bitmasks - use selection_types - implicit none - - integer, intent(in) :: i_generator, sp, h1, h2 - double precision, intent(in) :: mat(N_states, mo_tot_num, mo_tot_num) - logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num) - double precision, intent(in) :: fock_diag_tmp(mo_tot_num) - double precision, intent(in) :: E0(N_states) - double precision, intent(inout) :: pt2(N_states) - type(selection_buffer), intent(inout) :: buf - logical :: ok - integer :: s1, s2, p1, p2, ib, j, istate - integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) - double precision :: e_pert, delta_E, val, Hii, max_e_pert,tmp - double precision, external :: diag_H_mat_elem_fock - - logical, external :: detEq - - - if(sp == 3) then - s1 = 1 - s2 = 2 - else - s1 = sp - s2 = sp - end if - - call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int) - - do p1=1,mo_tot_num - if(bannedOrb(p1, s1)) cycle - ib = 1 - if(sp /= 3) ib = p1+1 - do p2=ib,mo_tot_num - if(bannedOrb(p2, s2)) cycle - if(banned(p1,p2)) cycle - if(mat(1, p1, p2) == 0d0) cycle - call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) -logical, external :: is_in_wavefunction -if (is_in_wavefunction(det,N_int)) then - cycle -endif - - - Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) - max_e_pert = 0d0 - - do istate=1,N_states - delta_E = E0(istate) - Hii - val = mat(istate, p1, p2) + mat(istate, p1, p2) - tmp = dsqrt(delta_E * delta_E + val * val) - if (delta_E < 0.d0) then - tmp = -tmp - endif - e_pert = 0.5d0 * ( tmp - delta_E) - pt2(istate) = pt2(istate) + e_pert - max_e_pert = min(e_pert,max_e_pert) - end do - - if(dabs(max_e_pert) > buf%mini) then - call add_to_selection_buffer(buf, det, max_e_pert) - end if - end do - end do -end subroutine - - -subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting) - use bitmasks - implicit none - - integer, intent(in) :: interesting(0:N_sel) - - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel) - integer, intent(in) :: sp, i_gen, N_sel - logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2) - double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) - - integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt - integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) -! logical :: bandon -! -! bandon = .false. - mat = 0d0 - - do i=1,N_int - negMask(i,1) = not(mask(i,1)) - negMask(i,2) = not(mask(i,2)) - end do - - do i=1, N_sel ! interesting(0) - !i = interesting(ii) - - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt > 4) cycle - - do j=1,N_int - perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) - perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) - end do - - call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int) - call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int) - - call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int) - call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int) - - if(interesting(i) < i_gen) then - if(nt == 4) call past_d2(banned, p, sp) - if(nt == 3) call past_d1(bannedOrb, p) - else - if(interesting(i) == i_gen) then -! bandon = .true. - if(sp == 3) then - banned(:,:,2) = transpose(banned(:,:,1)) - else - do k=1,mo_tot_num - do l=k+1,mo_tot_num - banned(l,k,1) = banned(k,l,1) - end do - end do - end if - end if - if(nt == 4) then - call get_d2(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) - else if(nt == 3) then - call get_d1(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) - else - call get_d0(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) - end if - end if - end do -end subroutine - - -subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) - integer, intent(in) :: h(0:2,2), p(0:4,2), sp - - double precision, external :: get_phase_bi, integral8 - - integer :: i, j, tip, ma, mi, puti, putj - integer :: h1, h2, p1, p2, i1, i2 - double precision :: hij, phase - - integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/)) - integer, parameter :: turn2(2) = (/2, 1/) - integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) - - integer :: bant - bant = 1 - - tip = p(0,1) * p(0,2) - - ma = sp - if(p(0,1) > p(0,2)) ma = 1 - if(p(0,1) < p(0,2)) ma = 2 - mi = mod(ma, 2) + 1 - - if(sp == 3) then - if(ma == 2) bant = 2 - - if(tip == 3) then - puti = p(1, mi) - do i = 1, 3 - putj = p(i, ma) - if(banned(putj,puti,bant)) cycle - i1 = turn3(1,i) - i2 = turn3(2,i) - p1 = p(i1, ma) - p2 = p(i2, ma) - h1 = h(1, ma) - h2 = h(2, ma) - - hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) - if(ma == 1) then - mat(:, putj, puti) += coefs * hij - else - mat(:, puti, putj) += coefs * hij - end if - end do - else - do i = 1,2 - do j = 1,2 - puti = p(i, 1) - putj = p(j, 2) - - if(banned(puti,putj,bant)) cycle - p1 = p(turn2(i), 1) - p2 = p(turn2(j), 2) - h1 = h(1,1) - h2 = h(1,2) - - hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) - mat(:, puti, putj) += coefs * hij - end do - end do - end if - - else - if(tip == 0) then - h1 = h(1, ma) - h2 = h(2, ma) - do i=1,3 - puti = p(i, ma) - do j=i+1,4 - putj = p(j, ma) - if(banned(puti,putj,1)) cycle - - i1 = turn2d(1, i, j) - i2 = turn2d(2, i, j) - p1 = p(i1, ma) - p2 = p(i2, ma) - hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) - mat(:, puti, putj) += coefs * hij - end do - end do - else if(tip == 3) then - h1 = h(1, mi) - h2 = h(1, ma) - p1 = p(1, mi) - do i=1,3 - puti = p(turn3(1,i), ma) - putj = p(turn3(2,i), ma) - if(banned(puti,putj,1)) cycle - p2 = p(i, ma) - - hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2) - mat(:, min(puti, putj), max(puti, putj)) += coefs * hij - end do - else ! tip == 4 - puti = p(1, sp) - putj = p(2, sp) - if(.not. banned(puti,putj,1)) then - p1 = p(1, mi) - p2 = p(2, mi) - h1 = h(1, mi) - h2 = h(2, mi) - hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2) - mat(:, puti, putj) += coefs * hij - end if - end if - end if -end subroutine - - -subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) - integer(1),intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) - integer(bit_kind) :: det(N_int, 2) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) - double precision :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num) - double precision, external :: get_phase_bi, integral8 - - logical :: lbanned(mo_tot_num, 2), ok - integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, hfix, pfix, h1, h2, p1, p2, ib - - integer, intent(in) :: h(0:2,2), p(0:4,2), sp - - integer, parameter :: turn2(2) = (/2,1/) - integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) - - integer :: bant - - - lbanned = bannedOrb - - do i=1, p(0,1) - lbanned(p(i,1), 1) = .true. - end do - do i=1, p(0,2) - lbanned(p(i,2), 2) = .true. - end do - - ma = 1 - if(p(0,2) >= 2) ma = 2 - mi = turn2(ma) - - bant = 1 - - if(sp == 3) then - !move MA - if(ma == 2) bant = 2 - puti = p(1,mi) - hfix = h(1,ma) - p1 = p(1,ma) - p2 = p(2,ma) - if(.not. bannedOrb(puti, mi)) then - tmp_row = 0d0 - do putj=1, hfix-1 - if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle - hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) - tmp_row(1:N_states,putj) += hij * coefs(1:N_states) - end do - do putj=hfix+1, mo_tot_num - if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle - hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) - tmp_row(1:N_states,putj) += hij * coefs(1:N_states) - end do - - if(ma == 1) then - mat(1:N_states,1:mo_tot_num,puti) += tmp_row(1:N_states,1:mo_tot_num) - else - mat(1:N_states,puti,1:mo_tot_num) += tmp_row(1:N_states,1:mo_tot_num) - end if - end if - - !MOVE MI - pfix = p(1,mi) - tmp_row = 0d0 - tmp_row2 = 0d0 - do puti=1,mo_tot_num - if(lbanned(puti,mi)) cycle - !p1 fixed - putj = p1 - if(.not. banned(putj,puti,bant)) then - hij = integral8(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix) - tmp_row(:,puti) += hij * coefs - end if - - putj = p2 - if(.not. banned(putj,puti,bant)) then - hij = integral8(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix) - tmp_row2(:,puti) += hij * coefs - end if - end do - - if(mi == 1) then - mat(:,:,p1) += tmp_row(:,:) - mat(:,:,p2) += tmp_row2(:,:) - else - mat(:,p1,:) += tmp_row(:,:) - mat(:,p2,:) += tmp_row2(:,:) - end if - else - if(p(0,ma) == 3) then - do i=1,3 - hfix = h(1,ma) - puti = p(i, ma) - p1 = p(turn3(1,i), ma) - p2 = p(turn3(2,i), ma) - tmp_row = 0d0 - do putj=1,hfix-1 - if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle - hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) - tmp_row(:,putj) += hij * coefs - end do - do putj=hfix+1,mo_tot_num - if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle - hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) - tmp_row(:,putj) += hij * coefs - end do - - mat(:, :puti-1, puti) += tmp_row(:,:puti-1) - mat(:, puti, puti:) += tmp_row(:,puti:) - end do - else - hfix = h(1,mi) - pfix = p(1,mi) - p1 = p(1,ma) - p2 = p(2,ma) - tmp_row = 0d0 - tmp_row2 = 0d0 - do puti=1,mo_tot_num - if(lbanned(puti,ma)) cycle - putj = p2 - if(.not. banned(puti,putj,1)) then - hij = integral8(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1) - tmp_row(:,puti) += hij * coefs - end if - - putj = p1 - if(.not. banned(puti,putj,1)) then - hij = integral8(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2) - tmp_row2(:,puti) += hij * coefs - end if - end do - mat(:,:p2-1,p2) += tmp_row(:,:p2-1) - mat(:,p2,p2:) += tmp_row(:,p2:) - mat(:,:p1-1,p1) += tmp_row2(:,:p1-1) - mat(:,p1,p1:) += tmp_row2(:,p1:) - end if - end if - - !! MONO - if(sp == 3) then - s1 = 1 - s2 = 2 - else - s1 = sp - s2 = sp - end if - - do i1=1,p(0,s1) - ib = 1 - if(s1 == s2) ib = i1+1 - do i2=ib,p(0,s2) - p1 = p(i1,s1) - p2 = p(i2,s2) - if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle - call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - mat(:, p1, p2) += coefs * hij - end do - end do -end subroutine - - - - -subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) - integer(bit_kind) :: det(N_int, 2) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) - integer, intent(in) :: h(0:2,2), p(0:4,2), sp - - integer :: i, j, s, h1, h2, p1, p2, puti, putj - double precision :: hij, phase - double precision, external :: get_phase_bi, integral8 - logical :: ok - - integer :: bant - bant = 1 - - - if(sp == 3) then ! AB - h1 = p(1,1) - h2 = p(1,2) - do p1=1, mo_tot_num - if(bannedOrb(p1, 1)) cycle - do p2=1, mo_tot_num - if(bannedOrb(p2,2)) cycle - if(banned(p1, p2, bant)) cycle ! rentable? - if(p1 == h1 .or. p2 == h2) then - call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - else - hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) - phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) - end if - mat(:, p1, p2) += coefs(:) * hij - end do - end do - else ! AA BB - p1 = p(1,sp) - p2 = p(2,sp) - do puti=1, mo_tot_num - if(bannedOrb(puti, sp)) cycle - do putj=puti+1, mo_tot_num - if(bannedOrb(putj, sp)) cycle - if(banned(puti, putj, bant)) cycle ! rentable? - if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then - call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - else - hij = (integral8(p1, p2, puti, putj) - integral8(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2) - end if - mat(:, puti, putj) += coefs(:) * hij - end do - end do - end if -end subroutine - - -subroutine past_d1(bannedOrb, p) - use bitmasks - implicit none - - logical, intent(inout) :: bannedOrb(mo_tot_num, 2) - integer, intent(in) :: p(0:4, 2) - integer :: i,s - - do s = 1, 2 - do i = 1, p(0, s) - bannedOrb(p(i, s), s) = .true. - end do - end do -end subroutine - - -subroutine past_d2(banned, p, sp) - use bitmasks - implicit none - - logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) - integer, intent(in) :: p(0:4, 2), sp - integer :: i,j - - if(sp == 3) then - do i=1,p(0,1) - do j=1,p(0,2) - banned(p(i,1), p(j,2)) = .true. - end do - end do - else - do i=1,p(0, sp) - do j=1,i-1 - banned(p(j,sp), p(i,sp)) = .true. - banned(p(i,sp), p(j,sp)) = .true. - end do - end do - end if -end subroutine - - - -subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting) - use bitmasks - implicit none - - integer, intent(in) :: interesting(0:N) - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) - integer, intent(in) :: i_gen, N - logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) - logical, intent(out) :: fullMatch - - - integer :: i, j, na, nb, list(3) - integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) - - fullMatch = .false. - - do i=1,N_int - negMask(i,1) = not(mask(i,1)) - negMask(i,2) = not(mask(i,2)) - end do - - genl : do i=1, N - do j=1, N_int - if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl - if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl - end do - - if(interesting(i) < i_gen) then - fullMatch = .true. - return - end if - - do j=1, N_int - myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) - myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) - end do - - call bitstring_to_list(myMask(1,1), list(1), na, N_int) - call bitstring_to_list(myMask(1,2), list(na+1), nb, N_int) - banned(list(1), list(2)) = .true. - end do genl -end subroutine - +use bitmasks + + +double precision function integral8(i,j,k,l) + implicit none + + integer, intent(in) :: i,j,k,l + double precision, external :: get_mo_bielec_integral + integer :: ii + ii = l-mo_integrals_cache_min + ii = ior(ii, k-mo_integrals_cache_min) + ii = ior(ii, j-mo_integrals_cache_min) + ii = ior(ii, i-mo_integrals_cache_min) + if (iand(ii, -64) /= 0) then + integral8 = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) + else + ii = l-mo_integrals_cache_min + ii = ior( ishft(ii,6), k-mo_integrals_cache_min) + ii = ior( ishft(ii,6), j-mo_integrals_cache_min) + ii = ior( ishft(ii,6), i-mo_integrals_cache_min) + integral8 = mo_integrals_cache(ii) + endif +end function + + +BEGIN_PROVIDER [ integer(1), psi_phasemask, (N_int*bit_kind_size, 2, N_det)] + use bitmasks + implicit none + + integer :: i + do i=1, N_det + call get_mask_phase(psi_selectors(1,1,i), psi_phasemask(1,1,i)) + end do +END_PROVIDER + + +subroutine assert(cond, msg) + character(*), intent(in) :: msg + logical, intent(in) :: cond + + if(.not. cond) then + print *, "assert fail: "//msg + stop + end if +end subroutine + + +subroutine get_mask_phase(det, phasemask) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: det(N_int, 2) + integer(1), intent(out) :: phasemask(N_int*bit_kind_size, 2) + integer :: s, ni, i + logical :: change + + phasemask = 0_1 + do s=1,2 + change = .false. + do ni=1,N_int + do i=0,bit_kind_size-1 + if(BTEST(det(ni, s), i)) change = .not. change + if(change) phasemask((ni-1)*bit_kind_size + i + 1, s) = 1_1 + end do + end do + end do +end subroutine + + +subroutine select_connected(i_generator,E0,pt2,b) + use bitmasks + use selection_types + implicit none + integer, intent(in) :: i_generator + type(selection_buffer), intent(inout) :: b + double precision, intent(inout) :: pt2(N_states) + integer :: k,l + double precision, intent(in) :: E0(N_states) + + integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2) + double precision :: fock_diag_tmp(2,mo_tot_num+1) + + call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int) + + do l=1,N_generators_bitmask + do k=1,N_int + hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator)) + hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator)) + particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) ) + particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) ) + + enddo + call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b) + call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b) + enddo +end subroutine + + +double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2) + use bitmasks + implicit none + + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) + integer, intent(in) :: s1, s2, h1, h2, p1, p2 + logical :: change + integer(1) :: np + double precision, parameter :: res(0:1) = (/1d0, -1d0/) + + np = phasemask(h1,s1) + phasemask(p1,s1) + phasemask(h2,s2) + phasemask(p2,s2) + if(p1 < h1) np = np + 1_1 + if(p2 < h2) np = np + 1_1 + + if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1 + get_phase_bi = res(iand(np,1_1)) +end function + + + +! Selection single +! ---------------- + +subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) + use bitmasks + use selection_types + implicit none + BEGIN_DOC +! Select determinants connected to i_det by H + END_DOC + integer, intent(in) :: i_gen + integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) + double precision, intent(in) :: fock_diag_tmp(mo_tot_num) + double precision, intent(in) :: E0(N_states) + double precision, intent(inout) :: pt2(N_states) + type(selection_buffer), intent(inout) :: buf + + double precision :: vect(N_states, mo_tot_num) + logical :: bannedOrb(mo_tot_num) + integer :: i, j, k + integer :: h1,h2,s1,s2,i1,i2,ib,sp + integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2) + logical :: fullMatch, ok + + + do k=1,N_int + hole (k,1) = iand(psi_det_generators(k,1,i_gen), hole_mask(k,1)) + hole (k,2) = iand(psi_det_generators(k,2,i_gen), hole_mask(k,2)) + particle(k,1) = iand(not(psi_det_generators(k,1,i_gen)), particle_mask(k,1)) + particle(k,2) = iand(not(psi_det_generators(k,2,i_gen)), particle_mask(k,2)) + enddo + + ! Create lists of holes and particles + ! ----------------------------------- + + integer :: N_holes(2), N_particles(2) + integer :: hole_list(N_int*bit_kind_size,2) + integer :: particle_list(N_int*bit_kind_size,2) + + call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) + call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) + + do sp=1,2 + do i=1, N_holes(sp) + h1 = hole_list(i,sp) + call apply_hole(psi_det_generators(1,1,i_gen), sp, h1, mask, ok, N_int) + bannedOrb = .true. + do j=1,N_particles(sp) + bannedOrb(particle_list(j, sp)) = .false. + end do + call spot_hasBeen(mask, sp, psi_selectors, i_gen, N_det, bannedOrb, fullMatch) + if(fullMatch) cycle + vect = 0d0 + call splash_p(mask, sp, psi_selectors(1,1,i_gen), psi_phasemask(1,1,i_gen), psi_selectors_coef_transp(1,i_gen), N_det_selectors - i_gen + 1, bannedOrb, vect) + call fill_buffer_single(i_gen, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf) + end do + enddo +end subroutine + + +subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf) + use bitmasks + use selection_types + implicit none + + integer, intent(in) :: i_generator, sp, h1 + double precision, intent(in) :: vect(N_states, mo_tot_num) + logical, intent(in) :: bannedOrb(mo_tot_num) + double precision, intent(in) :: fock_diag_tmp(mo_tot_num) + double precision, intent(in) :: E0(N_states) + double precision, intent(inout) :: pt2(N_states) + type(selection_buffer), intent(inout) :: buf + logical :: ok + integer :: s1, s2, p1, p2, ib, istate + integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) + double precision :: e_pert, delta_E, val, Hii, max_e_pert, tmp + double precision, external :: diag_H_mat_elem_fock + + + call apply_hole(psi_det_generators(1,1,i_generator), sp, h1, mask, ok, N_int) + + do p1=1,mo_tot_num + if(bannedOrb(p1)) cycle + if(vect(1, p1) == 0d0) cycle + call apply_particle(mask, sp, p1, det, ok, N_int) + + Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) + max_e_pert = 0d0 + + do istate=1,N_states + val = vect(istate, p1) + vect(istate, p1) + delta_E = E0(istate) - Hii + tmp = dsqrt(delta_E * delta_E + val * val) + if (delta_E < 0.d0) then + tmp = -tmp + endif + e_pert = 0.5d0 * ( tmp - delta_E) + pt2(istate) += e_pert + if(dabs(e_pert) > dabs(max_e_pert)) max_e_pert = e_pert + end do + + if(dabs(max_e_pert) > buf%mini) then + call add_to_selection_buffer(buf, det, max_e_pert) + endif + end do +end subroutine + + +subroutine splash_p(mask, sp, det, phasemask, coefs, N_sel, bannedOrb, vect) + use bitmasks + implicit none + + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int,2,N_sel) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2, N_sel) + double precision, intent(in) :: coefs(N_states, N_sel) + integer, intent(in) :: sp, N_sel + logical, intent(inout) :: bannedOrb(mo_tot_num) + double precision, intent(inout) :: vect(N_states, mo_tot_num) + + integer :: i, j, h(0:2,2), p(0:3,2), nt + integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + do i=1, N_sel + nt = 0 + do j=1,N_int + mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) + nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt > 3) cycle + + do j=1,N_int + perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) + perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) + end do + + call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int) + call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int) + + call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int) + call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int) + + if(nt == 3) then + call get_m2(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) + else if(nt == 2) then + call get_m1(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) + else + call get_m0(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) + end if + end do +end subroutine + + +subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) + logical, intent(in) :: bannedOrb(mo_tot_num) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: vect(N_states, mo_tot_num) + integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) + integer :: i, j, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti + double precision :: hij + double precision, external :: get_phase_bi, integral8 + + integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + integer, parameter :: turn2(2) = (/2,1/) + + if(h(0,sp) == 2) then + h1 = h(1, sp) + h2 = h(2, sp) + do i=1,3 + puti = p(i, sp) + if(bannedOrb(puti)) cycle + p1 = p(turn3_2(1,i), sp) + p2 = p(turn3_2(2,i), sp) + hij = integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2) + hij *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2) + vect(:, puti) += hij * coefs + end do + else if(h(0,sp) == 1) then + sfix = turn2(sp) + hfix = h(1,sfix) + pfix = p(1,sfix) + hmob = h(1,sp) + do j=1,2 + puti = p(j, sp) + if(bannedOrb(puti)) cycle + pmob = p(turn2(j), sp) + hij = integral8(pfix, pmob, hfix, hmob) + hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix) + vect(:, puti) += hij * coefs + end do + else + puti = p(1,sp) + if(.not. bannedOrb(puti)) then + sfix = turn2(sp) + p1 = p(1,sfix) + p2 = p(2,sfix) + h1 = h(1,sfix) + h2 = h(2,sfix) + hij = (integral8(p1,p2,h1,h2) - integral8(p2,p1,h1,h2)) + hij *= get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2) + vect(:, puti) += hij * coefs + end if + end if +end subroutine + + + +subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) + logical, intent(in) :: bannedOrb(mo_tot_num) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: vect(N_states, mo_tot_num) + integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) + integer :: i, hole, p1, p2, sh + logical :: ok, lbanned(mo_tot_num) + integer(bit_kind) :: det(N_int, 2) + double precision :: hij + double precision, external :: get_phase_bi, integral8 + + lbanned = bannedOrb + sh = 1 + if(h(0,2) == 1) sh = 2 + hole = h(1, sh) + lbanned(p(1,sp)) = .true. + if(p(0,sp) == 2) lbanned(p(2,sp)) = .true. + !print *, "SPm1", sp, sh + + p1 = p(1, sp) + + if(sp == sh) then + p2 = p(2, sp) + lbanned(p2) = .true. + + do i=1,hole-1 + if(lbanned(i)) cycle + hij = (integral8(p1, p2, i, hole) - integral8(p2, p1, i, hole)) + hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2) + vect(:,i) += hij * coefs + end do + do i=hole+1,mo_tot_num + if(lbanned(i)) cycle + hij = (integral8(p1, p2, hole, i) - integral8(p2, p1, hole, i)) + hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2) + vect(:,i) += hij * coefs + end do + + call apply_particle(mask, sp, p2, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + vect(:, p2) += hij * coefs + else + p2 = p(1, sh) + do i=1,mo_tot_num + if(lbanned(i)) cycle + hij = integral8(p1, p2, i, hole) + hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2) + vect(:,i) += hij * coefs + end do + end if + + call apply_particle(mask, sp, p1, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + vect(:, p1) += hij * coefs +end subroutine + + +subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) + logical, intent(in) :: bannedOrb(mo_tot_num) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: vect(N_states, mo_tot_num) + integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) + integer :: i + logical :: ok, lbanned(mo_tot_num) + integer(bit_kind) :: det(N_int, 2) + double precision :: hij + + lbanned = bannedOrb + lbanned(p(1,sp)) = .true. + do i=1,mo_tot_num + if(lbanned(i)) cycle + call apply_particle(mask, sp, i, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + vect(:, i) += hij * coefs + end do +end subroutine + + +subroutine spot_hasBeen(mask, sp, det, i_gen, N, banned, fullMatch) + use bitmasks + implicit none + + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) + integer, intent(in) :: i_gen, N, sp + logical, intent(inout) :: banned(mo_tot_num) + logical, intent(out) :: fullMatch + + + integer :: i, j, na, nb, list(3), nt + integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) + + fullMatch = .false. + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + do i=1, N + nt = 0 + + do j=1, N_int + myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) + myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) + nt += popcnt(myMask(j, 1)) + popcnt(myMask(j, 2)) + end do + + if(nt > 3) cycle + + if(nt <= 2 .and. i < i_gen) then + fullMatch = .true. + return + end if + + call bitstring_to_list(myMask(1,sp), list(1), na, N_int) + + if(nt == 3 .and. i < i_gen) then + do j=1,na + banned(list(j)) = .true. + end do + else if(nt == 1 .and. na == 1) then + banned(list(1)) = .true. + end if + end do +end subroutine + + + + +! Selection double +! ---------------- + +subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) + use bitmasks + use selection_types + implicit none + + integer, intent(in) :: i_generator + integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) + double precision, intent(in) :: fock_diag_tmp(mo_tot_num) + double precision, intent(in) :: E0(N_states) + double precision, intent(inout) :: pt2(N_states) + type(selection_buffer), intent(inout) :: buf + + double precision :: mat(N_states, mo_tot_num, mo_tot_num) + integer :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii + integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2), pmask(N_int, 2) + logical :: fullMatch, ok + + integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2) + integer,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:) + integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :) + + allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det)) + allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), interesting(0:N_det_selectors), fullinteresting(0:N_det)) + + do k=1,N_int + hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1)) + hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2)) + particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1)) + particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2)) + enddo + + integer :: N_holes(2), N_particles(2) + integer :: hole_list(N_int*bit_kind_size,2) + integer :: particle_list(N_int*bit_kind_size,2) + + call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) + call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) + + + preinteresting(0) = 0 + prefullinteresting(0) = 0 + + do i=1,N_int + negMask(i,1) = not(psi_det_generators(i,1,i_generator)) + negMask(i,2) = not(psi_det_generators(i,2,i_generator)) + end do + + do i=1,N_det + nt = 0 + do j=1,N_int + mobMask(j,1) = iand(negMask(j,1), psi_selectors(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), psi_selectors(j,2,i)) + nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt <= 4) then + if(i <= N_det_selectors) then + preinteresting(0) += 1 + preinteresting(preinteresting(0)) = i + else if(nt <= 2) then + prefullinteresting(0) += 1 + prefullinteresting(prefullinteresting(0)) = i + end if + end if + end do + + + do s1=1,2 + do i1=N_holes(s1),1,-1 ! Generate low excitations first + h1 = hole_list(i1,s1) + call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int) + + do i=1,N_int + negMask(i,1) = not(pmask(i,1)) + negMask(i,2) = not(pmask(i,2)) + end do + + interesting(0) = 0 + fullinteresting(0) = 0 + + do ii=1,preinteresting(0) + i = preinteresting(ii) + nt = 0 + do j=1,N_int + mobMask(j,1) = iand(negMask(j,1), psi_selectors(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), psi_selectors(j,2,i)) + nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt <= 4) then + interesting(0) += 1 + interesting(interesting(0)) = i + minilist(:,:,interesting(0)) = psi_selectors(:,:,i) + if(nt <= 2) then + fullinteresting(0) += 1 + fullinteresting(fullinteresting(0)) = i + fullminilist(:,:,fullinteresting(0)) = psi_selectors(:,:,i) + end if + end if + end do + + do ii=1,prefullinteresting(0) + i = prefullinteresting(ii) + nt = 0 + do j=1,N_int + mobMask(j,1) = iand(negMask(j,1), psi_selectors(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), psi_selectors(j,2,i)) + nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt <= 2) then + fullinteresting(0) += 1 + fullinteresting(fullinteresting(0)) = i + fullminilist(:,:,fullinteresting(0)) = psi_selectors(:,:,i) + end if + end do + + do s2=s1,2 + sp = s1 + if(s1 /= s2) sp = 3 + + ib = 1 + if(s1 == s2) ib = i1+1 + do i2=N_holes(s2),ib,-1 ! Generate low excitations first + + h2 = hole_list(i2,s2) + call apply_hole(pmask, s2,h2, mask, ok, N_int) + + logical :: banned(mo_tot_num, mo_tot_num,2) + logical :: bannedOrb(mo_tot_num, 2) + + banned = .false. + + call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) + + if(fullMatch) cycle + + bannedOrb(1:mo_tot_num, 1:2) = .true. + do s3=1,2 + do i=1,N_particles(s3) + bannedOrb(particle_list(i,s3), s3) = .false. + enddo + enddo + + mat = 0d0 + call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting) + call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) + enddo + enddo + enddo + enddo +end subroutine + + +subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) + use bitmasks + use selection_types + implicit none + + integer, intent(in) :: i_generator, sp, h1, h2 + double precision, intent(in) :: mat(N_states, mo_tot_num, mo_tot_num) + logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num) + double precision, intent(in) :: fock_diag_tmp(mo_tot_num) + double precision, intent(in) :: E0(N_states) + double precision, intent(inout) :: pt2(N_states) + type(selection_buffer), intent(inout) :: buf + logical :: ok + integer :: s1, s2, p1, p2, ib, j, istate + integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) + double precision :: e_pert, delta_E, val, Hii, max_e_pert,tmp + double precision, external :: diag_H_mat_elem_fock + + logical, external :: detEq + + + if(sp == 3) then + s1 = 1 + s2 = 2 + else + s1 = sp + s2 = sp + end if + + call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int) + + do p1=1,mo_tot_num + if(bannedOrb(p1, s1)) cycle + ib = 1 + if(sp /= 3) ib = p1+1 + do p2=ib,mo_tot_num + if(bannedOrb(p2, s2)) cycle + if(banned(p1,p2)) cycle + if(mat(1, p1, p2) == 0d0) cycle + call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) +logical, external :: is_in_wavefunction +if (is_in_wavefunction(det,N_int)) then + cycle +endif + + + Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) + max_e_pert = 0d0 + + do istate=1,N_states + delta_E = E0(istate) - Hii + val = mat(istate, p1, p2) + mat(istate, p1, p2) + tmp = dsqrt(delta_E * delta_E + val * val) + if (delta_E < 0.d0) then + tmp = -tmp + endif + e_pert = 0.5d0 * ( tmp - delta_E) + pt2(istate) = pt2(istate) + e_pert + max_e_pert = min(e_pert,max_e_pert) + end do + + if(dabs(max_e_pert) > buf%mini) then + call add_to_selection_buffer(buf, det, max_e_pert) + end if + end do + end do +end subroutine + + +subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting) + use bitmasks + implicit none + + integer, intent(in) :: interesting(0:N_sel) + + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel) + integer, intent(in) :: sp, i_gen, N_sel + logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2) + double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) + + integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt + integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) +! logical :: bandon +! +! bandon = .false. + mat = 0d0 + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + do i=1, N_sel ! interesting(0) + !i = interesting(ii) + + nt = 0 + do j=1,N_int + mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) + nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt > 4) cycle + + do j=1,N_int + perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) + perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) + end do + + call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int) + call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int) + + call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int) + call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int) + + if(interesting(i) < i_gen) then + if(nt == 4) call past_d2(banned, p, sp) + if(nt == 3) call past_d1(bannedOrb, p) + else + if(interesting(i) == i_gen) then +! bandon = .true. + if(sp == 3) then + banned(:,:,2) = transpose(banned(:,:,1)) + else + do k=1,mo_tot_num + do l=k+1,mo_tot_num + banned(l,k,1) = banned(k,l,1) + end do + end do + end if + end if + if(nt == 4) then + call get_d2(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) + else if(nt == 3) then + call get_d1(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) + else + call get_d0(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) + end if + end if + end do +end subroutine + + +subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) + logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + double precision, external :: get_phase_bi, integral8 + + integer :: i, j, tip, ma, mi, puti, putj + integer :: h1, h2, p1, p2, i1, i2 + double precision :: hij, phase + + integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/)) + integer, parameter :: turn2(2) = (/2, 1/) + integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + + integer :: bant + bant = 1 + + tip = p(0,1) * p(0,2) + + ma = sp + if(p(0,1) > p(0,2)) ma = 1 + if(p(0,1) < p(0,2)) ma = 2 + mi = mod(ma, 2) + 1 + + if(sp == 3) then + if(ma == 2) bant = 2 + + if(tip == 3) then + puti = p(1, mi) + do i = 1, 3 + putj = p(i, ma) + if(banned(putj,puti,bant)) cycle + i1 = turn3(1,i) + i2 = turn3(2,i) + p1 = p(i1, ma) + p2 = p(i2, ma) + h1 = h(1, ma) + h2 = h(2, ma) + + hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) + if(ma == 1) then + mat(:, putj, puti) += coefs * hij + else + mat(:, puti, putj) += coefs * hij + end if + end do + else + do i = 1,2 + do j = 1,2 + puti = p(i, 1) + putj = p(j, 2) + + if(banned(puti,putj,bant)) cycle + p1 = p(turn2(i), 1) + p2 = p(turn2(j), 2) + h1 = h(1,1) + h2 = h(1,2) + + hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) + mat(:, puti, putj) += coefs * hij + end do + end do + end if + + else + if(tip == 0) then + h1 = h(1, ma) + h2 = h(2, ma) + do i=1,3 + puti = p(i, ma) + do j=i+1,4 + putj = p(j, ma) + if(banned(puti,putj,1)) cycle + + i1 = turn2d(1, i, j) + i2 = turn2d(2, i, j) + p1 = p(i1, ma) + p2 = p(i2, ma) + hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) + mat(:, puti, putj) += coefs * hij + end do + end do + else if(tip == 3) then + h1 = h(1, mi) + h2 = h(1, ma) + p1 = p(1, mi) + do i=1,3 + puti = p(turn3(1,i), ma) + putj = p(turn3(2,i), ma) + if(banned(puti,putj,1)) cycle + p2 = p(i, ma) + + hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2) + mat(:, min(puti, putj), max(puti, putj)) += coefs * hij + end do + else ! tip == 4 + puti = p(1, sp) + putj = p(2, sp) + if(.not. banned(puti,putj,1)) then + p1 = p(1, mi) + p2 = p(2, mi) + h1 = h(1, mi) + h2 = h(2, mi) + hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2) + mat(:, puti, putj) += coefs * hij + end if + end if + end if +end subroutine + + +subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) + integer(1),intent(in) :: phasemask(N_int*bit_kind_size, 2) + logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) + integer(bit_kind) :: det(N_int, 2) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) + double precision :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num) + double precision, external :: get_phase_bi, integral8 + + logical :: lbanned(mo_tot_num, 2), ok + integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, hfix, pfix, h1, h2, p1, p2, ib + + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + integer, parameter :: turn2(2) = (/2,1/) + integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + + integer :: bant + + + lbanned = bannedOrb + + do i=1, p(0,1) + lbanned(p(i,1), 1) = .true. + end do + do i=1, p(0,2) + lbanned(p(i,2), 2) = .true. + end do + + ma = 1 + if(p(0,2) >= 2) ma = 2 + mi = turn2(ma) + + bant = 1 + + if(sp == 3) then + !move MA + if(ma == 2) bant = 2 + puti = p(1,mi) + hfix = h(1,ma) + p1 = p(1,ma) + p2 = p(2,ma) + if(.not. bannedOrb(puti, mi)) then + tmp_row = 0d0 + do putj=1, hfix-1 + if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle + hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) + tmp_row(1:N_states,putj) += hij * coefs(1:N_states) + end do + do putj=hfix+1, mo_tot_num + if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle + hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) + tmp_row(1:N_states,putj) += hij * coefs(1:N_states) + end do + + if(ma == 1) then + mat(1:N_states,1:mo_tot_num,puti) += tmp_row(1:N_states,1:mo_tot_num) + else + mat(1:N_states,puti,1:mo_tot_num) += tmp_row(1:N_states,1:mo_tot_num) + end if + end if + + !MOVE MI + pfix = p(1,mi) + tmp_row = 0d0 + tmp_row2 = 0d0 + do puti=1,mo_tot_num + if(lbanned(puti,mi)) cycle + !p1 fixed + putj = p1 + if(.not. banned(putj,puti,bant)) then + hij = integral8(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix) + tmp_row(:,puti) += hij * coefs + end if + + putj = p2 + if(.not. banned(putj,puti,bant)) then + hij = integral8(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix) + tmp_row2(:,puti) += hij * coefs + end if + end do + + if(mi == 1) then + mat(:,:,p1) += tmp_row(:,:) + mat(:,:,p2) += tmp_row2(:,:) + else + mat(:,p1,:) += tmp_row(:,:) + mat(:,p2,:) += tmp_row2(:,:) + end if + else + if(p(0,ma) == 3) then + do i=1,3 + hfix = h(1,ma) + puti = p(i, ma) + p1 = p(turn3(1,i), ma) + p2 = p(turn3(2,i), ma) + tmp_row = 0d0 + do putj=1,hfix-1 + if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle + hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) + tmp_row(:,putj) += hij * coefs + end do + do putj=hfix+1,mo_tot_num + if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle + hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) + tmp_row(:,putj) += hij * coefs + end do + + mat(:, :puti-1, puti) += tmp_row(:,:puti-1) + mat(:, puti, puti:) += tmp_row(:,puti:) + end do + else + hfix = h(1,mi) + pfix = p(1,mi) + p1 = p(1,ma) + p2 = p(2,ma) + tmp_row = 0d0 + tmp_row2 = 0d0 + do puti=1,mo_tot_num + if(lbanned(puti,ma)) cycle + putj = p2 + if(.not. banned(puti,putj,1)) then + hij = integral8(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1) + tmp_row(:,puti) += hij * coefs + end if + + putj = p1 + if(.not. banned(puti,putj,1)) then + hij = integral8(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2) + tmp_row2(:,puti) += hij * coefs + end if + end do + mat(:,:p2-1,p2) += tmp_row(:,:p2-1) + mat(:,p2,p2:) += tmp_row(:,p2:) + mat(:,:p1-1,p1) += tmp_row2(:,:p1-1) + mat(:,p1,p1:) += tmp_row2(:,p1:) + end if + end if + + !! MONO + if(sp == 3) then + s1 = 1 + s2 = 2 + else + s1 = sp + s2 = sp + end if + + do i1=1,p(0,s1) + ib = 1 + if(s1 == s2) ib = i1+1 + do i2=ib,p(0,s2) + p1 = p(i1,s1) + p2 = p(i2,s2) + if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle + call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + mat(:, p1, p2) += coefs * hij + end do + end do +end subroutine + + + + +subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) + logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) + integer(bit_kind) :: det(N_int, 2) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + integer :: i, j, s, h1, h2, p1, p2, puti, putj + double precision :: hij, phase + double precision, external :: get_phase_bi, integral8 + logical :: ok + + integer :: bant + bant = 1 + + + if(sp == 3) then ! AB + h1 = p(1,1) + h2 = p(1,2) + do p1=1, mo_tot_num + if(bannedOrb(p1, 1)) cycle + do p2=1, mo_tot_num + if(bannedOrb(p2,2)) cycle + if(banned(p1, p2, bant)) cycle ! rentable? + if(p1 == h1 .or. p2 == h2) then + call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + else + hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) + phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) + end if + mat(:, p1, p2) += coefs(:) * hij + end do + end do + else ! AA BB + p1 = p(1,sp) + p2 = p(2,sp) + do puti=1, mo_tot_num + if(bannedOrb(puti, sp)) cycle + do putj=puti+1, mo_tot_num + if(bannedOrb(putj, sp)) cycle + if(banned(puti, putj, bant)) cycle ! rentable? + if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then + call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + else + hij = (integral8(p1, p2, puti, putj) - integral8(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2) + end if + mat(:, puti, putj) += coefs(:) * hij + end do + end do + end if +end subroutine + + +subroutine past_d1(bannedOrb, p) + use bitmasks + implicit none + + logical, intent(inout) :: bannedOrb(mo_tot_num, 2) + integer, intent(in) :: p(0:4, 2) + integer :: i,s + + do s = 1, 2 + do i = 1, p(0, s) + bannedOrb(p(i, s), s) = .true. + end do + end do +end subroutine + + +subroutine past_d2(banned, p, sp) + use bitmasks + implicit none + + logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) + integer, intent(in) :: p(0:4, 2), sp + integer :: i,j + + if(sp == 3) then + do i=1,p(0,1) + do j=1,p(0,2) + banned(p(i,1), p(j,2)) = .true. + end do + end do + else + do i=1,p(0, sp) + do j=1,i-1 + banned(p(j,sp), p(i,sp)) = .true. + banned(p(i,sp), p(j,sp)) = .true. + end do + end do + end if +end subroutine + + + +subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting) + use bitmasks + implicit none + + integer, intent(in) :: interesting(0:N) + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) + integer, intent(in) :: i_gen, N + logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) + logical, intent(out) :: fullMatch + + + integer :: i, j, na, nb, list(3) + integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) + + fullMatch = .false. + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + genl : do i=1, N + do j=1, N_int + if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl + if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl + end do + + if(interesting(i) < i_gen) then + fullMatch = .true. + return + end if + + do j=1, N_int + myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) + myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) + end do + + call bitstring_to_list(myMask(1,1), list(1), na, N_int) + call bitstring_to_list(myMask(1,2), list(na+1), nb, N_int) + banned(list(1), list(2)) = .true. + end do genl +end subroutine + diff --git a/plugins/Full_CI_ZMQ/selection.irp.f b/plugins/Full_CI_ZMQ/selection.irp.f index b0078b18..6cd0cbe2 100644 --- a/plugins/Full_CI_ZMQ/selection.irp.f +++ b/plugins/Full_CI_ZMQ/selection.irp.f @@ -1,1202 +1,1202 @@ -use bitmasks - - -double precision function integral8(i,j,k,l) - implicit none - - integer, intent(in) :: i,j,k,l - double precision, external :: get_mo_bielec_integral - integer :: ii - ii = l-mo_integrals_cache_min - ii = ior(ii, k-mo_integrals_cache_min) - ii = ior(ii, j-mo_integrals_cache_min) - ii = ior(ii, i-mo_integrals_cache_min) - if (iand(ii, -64) /= 0) then - integral8 = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) - else - ii = l-mo_integrals_cache_min - ii = ior( ishft(ii,6), k-mo_integrals_cache_min) - ii = ior( ishft(ii,6), j-mo_integrals_cache_min) - ii = ior( ishft(ii,6), i-mo_integrals_cache_min) - integral8 = mo_integrals_cache(ii) - endif -end function - - -BEGIN_PROVIDER [ integer(1), psi_phasemask, (N_int*bit_kind_size, 2, N_det)] - use bitmasks - implicit none - - integer :: i - do i=1, N_det - call get_mask_phase(psi_det_sorted(1,1,i), psi_phasemask(1,1,i)) - end do -END_PROVIDER - - -subroutine assert(cond, msg) - character(*), intent(in) :: msg - logical, intent(in) :: cond - - if(.not. cond) then - print *, "assert fail: "//msg - stop - end if -end subroutine - - -subroutine get_mask_phase(det, phasemask) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: det(N_int, 2) - integer(1), intent(out) :: phasemask(N_int*bit_kind_size, 2) - integer :: s, ni, i - logical :: change - - phasemask = 0_1 - do s=1,2 - change = .false. - do ni=1,N_int - do i=0,bit_kind_size-1 - if(BTEST(det(ni, s), i)) change = .not. change - if(change) phasemask((ni-1)*bit_kind_size + i + 1, s) = 1_1 - end do - end do - end do -end subroutine - - -subroutine select_connected(i_generator,E0,pt2,b) - use bitmasks - use selection_types - implicit none - integer, intent(in) :: i_generator - type(selection_buffer), intent(inout) :: b - double precision, intent(inout) :: pt2(N_states) - integer :: k,l - double precision, intent(in) :: E0(N_states) - - integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2) - double precision :: fock_diag_tmp(2,mo_tot_num+1) - - call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int) - - do l=1,N_generators_bitmask - do k=1,N_int - hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator)) - hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator)) - particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) ) - particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) ) - - enddo - call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b) - call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b) - enddo -end subroutine - - -double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2) - use bitmasks - implicit none - - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - integer, intent(in) :: s1, s2, h1, h2, p1, p2 - logical :: change - integer(1) :: np - double precision, parameter :: res(0:1) = (/1d0, -1d0/) - - np = phasemask(h1,s1) + phasemask(p1,s1) + phasemask(h2,s2) + phasemask(p2,s2) - if(p1 < h1) np = np + 1_1 - if(p2 < h2) np = np + 1_1 - - if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1 - get_phase_bi = res(iand(np,1_1)) -end function - - - -! Selection single -! ---------------- - -subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) - use bitmasks - use selection_types - implicit none - BEGIN_DOC -! Select determinants connected to i_det by H - END_DOC - integer, intent(in) :: i_gen - integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) - double precision, intent(in) :: fock_diag_tmp(mo_tot_num) - double precision, intent(in) :: E0(N_states) - double precision, intent(inout) :: pt2(N_states) - type(selection_buffer), intent(inout) :: buf - - double precision :: vect(N_states, mo_tot_num) - logical :: bannedOrb(mo_tot_num) - integer :: i, j, k - integer :: h1,h2,s1,s2,i1,i2,ib,sp - integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2) - logical :: fullMatch, ok - - - do k=1,N_int - hole (k,1) = iand(psi_det_generators(k,1,i_gen), hole_mask(k,1)) - hole (k,2) = iand(psi_det_generators(k,2,i_gen), hole_mask(k,2)) - particle(k,1) = iand(not(psi_det_generators(k,1,i_gen)), particle_mask(k,1)) - particle(k,2) = iand(not(psi_det_generators(k,2,i_gen)), particle_mask(k,2)) - enddo - - ! Create lists of holes and particles - ! ----------------------------------- - - integer :: N_holes(2), N_particles(2) - integer :: hole_list(N_int*bit_kind_size,2) - integer :: particle_list(N_int*bit_kind_size,2) - - call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) - call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) - - do sp=1,2 - do i=1, N_holes(sp) - h1 = hole_list(i,sp) - call apply_hole(psi_det_generators(1,1,i_gen), sp, h1, mask, ok, N_int) - bannedOrb = .true. - do j=1,N_particles(sp) - bannedOrb(particle_list(j, sp)) = .false. - end do - call spot_hasBeen(mask, sp, psi_det_sorted, i_gen, N_det, bannedOrb, fullMatch) - if(fullMatch) cycle - vect = 0d0 - call splash_p(mask, sp, psi_selectors(1,1,i_gen), psi_phasemask(1,1,i_gen), psi_selectors_coef_transp(1,i_gen), N_det_selectors - i_gen + 1, bannedOrb, vect) - call fill_buffer_single(i_gen, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf) - end do - enddo -end subroutine - - -subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf) - use bitmasks - use selection_types - implicit none - - integer, intent(in) :: i_generator, sp, h1 - double precision, intent(in) :: vect(N_states, mo_tot_num) - logical, intent(in) :: bannedOrb(mo_tot_num) - double precision, intent(in) :: fock_diag_tmp(mo_tot_num) - double precision, intent(in) :: E0(N_states) - double precision, intent(inout) :: pt2(N_states) - type(selection_buffer), intent(inout) :: buf - logical :: ok - integer :: s1, s2, p1, p2, ib, istate - integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) - double precision :: e_pert, delta_E, val, Hii, max_e_pert, tmp - double precision, external :: diag_H_mat_elem_fock - - - call apply_hole(psi_det_generators(1,1,i_generator), sp, h1, mask, ok, N_int) - - do p1=1,mo_tot_num - if(bannedOrb(p1)) cycle - if(vect(1, p1) == 0d0) cycle - call apply_particle(mask, sp, p1, det, ok, N_int) - - - Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) - max_e_pert = 0d0 - - do istate=1,N_states - val = vect(istate, p1) + vect(istate, p1) - delta_E = E0(istate) - Hii - tmp = dsqrt(delta_E * delta_E + val * val) - if (delta_E < 0.d0) then - tmp = -tmp - endif - e_pert = 0.5d0 * ( tmp - delta_E) - pt2(istate) += e_pert - if(dabs(e_pert) > dabs(max_e_pert)) max_e_pert = e_pert - end do - - if(dabs(max_e_pert) > buf%mini) call add_to_selection_buffer(buf, det, max_e_pert) - end do -end subroutine - - -subroutine splash_p(mask, sp, det, phasemask, coefs, N_sel, bannedOrb, vect) - use bitmasks - implicit none - - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int,2,N_sel) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2, N_sel) - double precision, intent(in) :: coefs(N_states, N_sel) - integer, intent(in) :: sp, N_sel - logical, intent(inout) :: bannedOrb(mo_tot_num) - double precision, intent(inout) :: vect(N_states, mo_tot_num) - - integer :: i, j, h(0:2,2), p(0:3,2), nt - integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) - - do i=1,N_int - negMask(i,1) = not(mask(i,1)) - negMask(i,2) = not(mask(i,2)) - end do - - do i=1, N_sel - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt > 3) cycle - - do j=1,N_int - perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) - perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) - end do - - call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int) - call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int) - - call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int) - call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int) - - if(nt == 3) then - call get_m2(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) - else if(nt == 2) then - call get_m1(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) - else - call get_m0(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) - end if - end do -end subroutine - - -subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: vect(N_states, mo_tot_num) - integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) - integer :: i, j, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti - double precision :: hij - double precision, external :: get_phase_bi, integral8 - - integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) - integer, parameter :: turn2(2) = (/2,1/) - - if(h(0,sp) == 2) then - h1 = h(1, sp) - h2 = h(2, sp) - do i=1,3 - puti = p(i, sp) - if(bannedOrb(puti)) cycle - p1 = p(turn3_2(1,i), sp) - p2 = p(turn3_2(2,i), sp) - hij = integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2) - hij *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2) - vect(:, puti) += hij * coefs - end do - else if(h(0,sp) == 1) then - sfix = turn2(sp) - hfix = h(1,sfix) - pfix = p(1,sfix) - hmob = h(1,sp) - do j=1,2 - puti = p(j, sp) - if(bannedOrb(puti)) cycle - pmob = p(turn2(j), sp) - hij = integral8(pfix, pmob, hfix, hmob) - hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix) - vect(:, puti) += hij * coefs - end do - else - puti = p(1,sp) - if(.not. bannedOrb(puti)) then - sfix = turn2(sp) - p1 = p(1,sfix) - p2 = p(2,sfix) - h1 = h(1,sfix) - h2 = h(2,sfix) - hij = (integral8(p1,p2,h1,h2) - integral8(p2,p1,h1,h2)) - hij *= get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2) - vect(:, puti) += hij * coefs - end if - end if -end subroutine - - - -subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: vect(N_states, mo_tot_num) - integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) - integer :: i, hole, p1, p2, sh - logical :: ok, lbanned(mo_tot_num) - integer(bit_kind) :: det(N_int, 2) - double precision :: hij - double precision, external :: get_phase_bi, integral8 - - lbanned = bannedOrb - sh = 1 - if(h(0,2) == 1) sh = 2 - hole = h(1, sh) - lbanned(p(1,sp)) = .true. - if(p(0,sp) == 2) lbanned(p(2,sp)) = .true. - !print *, "SPm1", sp, sh - - p1 = p(1, sp) - - if(sp == sh) then - p2 = p(2, sp) - lbanned(p2) = .true. - - do i=1,hole-1 - if(lbanned(i)) cycle - hij = (integral8(p1, p2, i, hole) - integral8(p2, p1, i, hole)) - hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2) - vect(:,i) += hij * coefs - end do - do i=hole+1,mo_tot_num - if(lbanned(i)) cycle - hij = (integral8(p1, p2, hole, i) - integral8(p2, p1, hole, i)) - hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2) - vect(:,i) += hij * coefs - end do - - call apply_particle(mask, sp, p2, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - vect(:, p2) += hij * coefs - else - p2 = p(1, sh) - do i=1,mo_tot_num - if(lbanned(i)) cycle - hij = integral8(p1, p2, i, hole) - hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2) - vect(:,i) += hij * coefs - end do - end if - - call apply_particle(mask, sp, p1, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - vect(:, p1) += hij * coefs -end subroutine - - -subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: vect(N_states, mo_tot_num) - integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) - integer :: i - logical :: ok, lbanned(mo_tot_num) - integer(bit_kind) :: det(N_int, 2) - double precision :: hij - - lbanned = bannedOrb - lbanned(p(1,sp)) = .true. - do i=1,mo_tot_num - if(lbanned(i)) cycle - call apply_particle(mask, sp, i, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - vect(:, i) += hij * coefs - end do -end subroutine - - -subroutine spot_hasBeen(mask, sp, det, i_gen, N, banned, fullMatch) - use bitmasks - implicit none - - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) - integer, intent(in) :: i_gen, N, sp - logical, intent(inout) :: banned(mo_tot_num) - logical, intent(out) :: fullMatch - - - integer :: i, j, na, nb, list(3), nt - integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) - - fullMatch = .false. - - do i=1,N_int - negMask(i,1) = not(mask(i,1)) - negMask(i,2) = not(mask(i,2)) - end do - - genl : do i=1, N - nt = 0 - - do j=1, N_int - myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) - myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) - nt += popcnt(myMask(j, 1)) + popcnt(myMask(j, 2)) - end do - - if(nt > 3) cycle - - if(nt <= 2 .and. i < i_gen) then - fullMatch = .true. - return - end if - - call bitstring_to_list(myMask(1,sp), list(1), na, N_int) - - if(nt == 3 .and. i < i_gen) then - do j=1,na - banned(list(j)) = .true. - end do - else if(nt == 1 .and. na == 1) then - banned(list(1)) = .true. - end if - end do genl -end subroutine - - - - -! Selection double -! ---------------- - -subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) - use bitmasks - use selection_types - implicit none - - integer, intent(in) :: i_generator - integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) - double precision, intent(in) :: fock_diag_tmp(mo_tot_num) - double precision, intent(in) :: E0(N_states) - double precision, intent(inout) :: pt2(N_states) - type(selection_buffer), intent(inout) :: buf - - double precision :: mat(N_states, mo_tot_num, mo_tot_num) - integer :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii - integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2), pmask(N_int, 2) - logical :: fullMatch, ok - - integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2) - integer,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:) - integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :) - - allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det)) - allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), interesting(0:N_det_selectors), fullinteresting(0:N_det)) - - do k=1,N_int - hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1)) - hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2)) - particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1)) - particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2)) - enddo - - integer :: N_holes(2), N_particles(2) - integer :: hole_list(N_int*bit_kind_size,2) - integer :: particle_list(N_int*bit_kind_size,2) - - call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) - call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) - - - preinteresting(0) = 0 - prefullinteresting(0) = 0 - - do i=1,N_int - negMask(i,1) = not(psi_det_generators(i,1,i_generator)) - negMask(i,2) = not(psi_det_generators(i,2,i_generator)) - end do - - do i=1,N_det - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt <= 4) then - if(i <= N_det_selectors) then - preinteresting(0) += 1 - preinteresting(preinteresting(0)) = i - else if(nt <= 2) then - prefullinteresting(0) += 1 - prefullinteresting(prefullinteresting(0)) = i - end if - end if - end do - - - do s1=1,2 - do i1=N_holes(s1),1,-1 ! Generate low excitations first - h1 = hole_list(i1,s1) - call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int) - - do i=1,N_int - negMask(i,1) = not(pmask(i,1)) - negMask(i,2) = not(pmask(i,2)) - end do - - interesting(0) = 0 - fullinteresting(0) = 0 - - do ii=1,preinteresting(0) - i = preinteresting(ii) - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt <= 4) then - interesting(0) += 1 - interesting(interesting(0)) = i - minilist(:,:,interesting(0)) = psi_det_sorted(:,:,i) - if(nt <= 2) then - fullinteresting(0) += 1 - fullinteresting(fullinteresting(0)) = i - fullminilist(:,:,fullinteresting(0)) = psi_det_sorted(:,:,i) - end if - end if - end do - - do ii=1,prefullinteresting(0) - i = prefullinteresting(ii) - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt <= 2) then - fullinteresting(0) += 1 - fullinteresting(fullinteresting(0)) = i - fullminilist(:,:,fullinteresting(0)) = psi_det_sorted(:,:,i) - end if - end do - - do s2=s1,2 - sp = s1 - if(s1 /= s2) sp = 3 - - ib = 1 - if(s1 == s2) ib = i1+1 - do i2=N_holes(s2),ib,-1 ! Generate low excitations first - - h2 = hole_list(i2,s2) - call apply_hole(pmask, s2,h2, mask, ok, N_int) - - logical :: banned(mo_tot_num, mo_tot_num,2) - logical :: bannedOrb(mo_tot_num, 2) - - banned = .false. - - call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) - - if(fullMatch) cycle - - bannedOrb(1:mo_tot_num, 1:2) = .true. - do s3=1,2 - do i=1,N_particles(s3) - bannedOrb(particle_list(i,s3), s3) = .false. - enddo - enddo - - mat = 0d0 - call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting) - call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) - enddo - enddo - enddo - enddo -end subroutine - - -subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) - use bitmasks - use selection_types - implicit none - - integer, intent(in) :: i_generator, sp, h1, h2 - double precision, intent(in) :: mat(N_states, mo_tot_num, mo_tot_num) - logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num) - double precision, intent(in) :: fock_diag_tmp(mo_tot_num) - double precision, intent(in) :: E0(N_states) - double precision, intent(inout) :: pt2(N_states) - type(selection_buffer), intent(inout) :: buf - logical :: ok - integer :: s1, s2, p1, p2, ib, j, istate - integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) - double precision :: e_pert, delta_E, val, Hii, max_e_pert,tmp - double precision, external :: diag_H_mat_elem_fock - - logical, external :: detEq - - - if(sp == 3) then - s1 = 1 - s2 = 2 - else - s1 = sp - s2 = sp - end if - - call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int) - - do p1=1,mo_tot_num - if(bannedOrb(p1, s1)) cycle - ib = 1 - if(sp /= 3) ib = p1+1 - do p2=ib,mo_tot_num - if(bannedOrb(p2, s2)) cycle - if(banned(p1,p2)) cycle - if(mat(1, p1, p2) == 0d0) cycle - call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) - - - Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) - max_e_pert = 0d0 - - do istate=1,N_states - delta_E = E0(istate) - Hii - val = mat(istate, p1, p2) + mat(istate, p1, p2) - tmp = dsqrt(delta_E * delta_E + val * val) - if (delta_E < 0.d0) then - tmp = -tmp - endif - e_pert = 0.5d0 * ( tmp - delta_E) - pt2(istate) = pt2(istate) + e_pert - max_e_pert = min(e_pert,max_e_pert) - end do - - if(dabs(max_e_pert) > buf%mini) then - call add_to_selection_buffer(buf, det, max_e_pert) - end if - end do - end do -end subroutine - - -subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting) - use bitmasks - implicit none - - integer, intent(in) :: interesting(0:N_sel) - - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel) - integer, intent(in) :: sp, i_gen, N_sel - logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2) - double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) - - integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt - integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) -! logical :: bandon -! -! bandon = .false. - mat = 0d0 - - do i=1,N_int - negMask(i,1) = not(mask(i,1)) - negMask(i,2) = not(mask(i,2)) - end do - - do i=1, N_sel ! interesting(0) - !i = interesting(ii) - - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt > 4) cycle - - do j=1,N_int - perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) - perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) - end do - - call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int) - call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int) - - call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int) - call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int) - - if(interesting(i) < i_gen) then - if(nt == 4) call past_d2(banned, p, sp) - if(nt == 3) call past_d1(bannedOrb, p) - else - if(interesting(i) == i_gen) then -! bandon = .true. - if(sp == 3) then - banned(:,:,2) = transpose(banned(:,:,1)) - else - do k=1,mo_tot_num - do l=k+1,mo_tot_num - banned(l,k,1) = banned(k,l,1) - end do - end do - end if - end if - if(nt == 4) then - call get_d2(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) - else if(nt == 3) then - call get_d1(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) - else - call get_d0(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) - end if - end if - end do -end subroutine - - -subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) - integer, intent(in) :: h(0:2,2), p(0:4,2), sp - - double precision, external :: get_phase_bi, integral8 - - integer :: i, j, tip, ma, mi, puti, putj - integer :: h1, h2, p1, p2, i1, i2 - double precision :: hij, phase - - integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/)) - integer, parameter :: turn2(2) = (/2, 1/) - integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) - - integer :: bant - bant = 1 - - tip = p(0,1) * p(0,2) - - ma = sp - if(p(0,1) > p(0,2)) ma = 1 - if(p(0,1) < p(0,2)) ma = 2 - mi = mod(ma, 2) + 1 - - if(sp == 3) then - if(ma == 2) bant = 2 - - if(tip == 3) then - puti = p(1, mi) - do i = 1, 3 - putj = p(i, ma) - if(banned(putj,puti,bant)) cycle - i1 = turn3(1,i) - i2 = turn3(2,i) - p1 = p(i1, ma) - p2 = p(i2, ma) - h1 = h(1, ma) - h2 = h(2, ma) - - hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) - if(ma == 1) then - mat(:, putj, puti) += coefs * hij - else - mat(:, puti, putj) += coefs * hij - end if - end do - else - do i = 1,2 - do j = 1,2 - puti = p(i, 1) - putj = p(j, 2) - - if(banned(puti,putj,bant)) cycle - p1 = p(turn2(i), 1) - p2 = p(turn2(j), 2) - h1 = h(1,1) - h2 = h(1,2) - - hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) - mat(:, puti, putj) += coefs * hij - end do - end do - end if - - else - if(tip == 0) then - h1 = h(1, ma) - h2 = h(2, ma) - do i=1,3 - puti = p(i, ma) - do j=i+1,4 - putj = p(j, ma) - if(banned(puti,putj,1)) cycle - - i1 = turn2d(1, i, j) - i2 = turn2d(2, i, j) - p1 = p(i1, ma) - p2 = p(i2, ma) - hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) - mat(:, puti, putj) += coefs * hij - end do - end do - else if(tip == 3) then - h1 = h(1, mi) - h2 = h(1, ma) - p1 = p(1, mi) - do i=1,3 - puti = p(turn3(1,i), ma) - putj = p(turn3(2,i), ma) - if(banned(puti,putj,1)) cycle - p2 = p(i, ma) - - hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2) - mat(:, min(puti, putj), max(puti, putj)) += coefs * hij - end do - else ! tip == 4 - puti = p(1, sp) - putj = p(2, sp) - if(.not. banned(puti,putj,1)) then - p1 = p(1, mi) - p2 = p(2, mi) - h1 = h(1, mi) - h2 = h(2, mi) - hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2) - mat(:, puti, putj) += coefs * hij - end if - end if - end if -end subroutine - - -subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) - integer(1),intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) - integer(bit_kind) :: det(N_int, 2) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) - double precision :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num) - double precision, external :: get_phase_bi, integral8 - - logical :: lbanned(mo_tot_num, 2), ok - integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, hfix, pfix, h1, h2, p1, p2, ib - - integer, intent(in) :: h(0:2,2), p(0:4,2), sp - - integer, parameter :: turn2(2) = (/2,1/) - integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) - - integer :: bant - - - lbanned = bannedOrb - - do i=1, p(0,1) - lbanned(p(i,1), 1) = .true. - end do - do i=1, p(0,2) - lbanned(p(i,2), 2) = .true. - end do - - ma = 1 - if(p(0,2) >= 2) ma = 2 - mi = turn2(ma) - - bant = 1 - - if(sp == 3) then - !move MA - if(ma == 2) bant = 2 - puti = p(1,mi) - hfix = h(1,ma) - p1 = p(1,ma) - p2 = p(2,ma) - if(.not. bannedOrb(puti, mi)) then - tmp_row = 0d0 - do putj=1, hfix-1 - if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle - hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) - tmp_row(1:N_states,putj) += hij * coefs(1:N_states) - end do - do putj=hfix+1, mo_tot_num - if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle - hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) - tmp_row(1:N_states,putj) += hij * coefs(1:N_states) - end do - - if(ma == 1) then - mat(1:N_states,1:mo_tot_num,puti) += tmp_row(1:N_states,1:mo_tot_num) - else - mat(1:N_states,puti,1:mo_tot_num) += tmp_row(1:N_states,1:mo_tot_num) - end if - end if - - !MOVE MI - pfix = p(1,mi) - tmp_row = 0d0 - tmp_row2 = 0d0 - do puti=1,mo_tot_num - if(lbanned(puti,mi)) cycle - !p1 fixed - putj = p1 - if(.not. banned(putj,puti,bant)) then - hij = integral8(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix) - tmp_row(:,puti) += hij * coefs - end if - - putj = p2 - if(.not. banned(putj,puti,bant)) then - hij = integral8(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix) - tmp_row2(:,puti) += hij * coefs - end if - end do - - if(mi == 1) then - mat(:,:,p1) += tmp_row(:,:) - mat(:,:,p2) += tmp_row2(:,:) - else - mat(:,p1,:) += tmp_row(:,:) - mat(:,p2,:) += tmp_row2(:,:) - end if - else - if(p(0,ma) == 3) then - do i=1,3 - hfix = h(1,ma) - puti = p(i, ma) - p1 = p(turn3(1,i), ma) - p2 = p(turn3(2,i), ma) - tmp_row = 0d0 - do putj=1,hfix-1 - if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle - hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) - tmp_row(:,putj) += hij * coefs - end do - do putj=hfix+1,mo_tot_num - if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle - hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) - tmp_row(:,putj) += hij * coefs - end do - - mat(:, :puti-1, puti) += tmp_row(:,:puti-1) - mat(:, puti, puti:) += tmp_row(:,puti:) - end do - else - hfix = h(1,mi) - pfix = p(1,mi) - p1 = p(1,ma) - p2 = p(2,ma) - tmp_row = 0d0 - tmp_row2 = 0d0 - do puti=1,mo_tot_num - if(lbanned(puti,ma)) cycle - putj = p2 - if(.not. banned(puti,putj,1)) then - hij = integral8(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1) - tmp_row(:,puti) += hij * coefs - end if - - putj = p1 - if(.not. banned(puti,putj,1)) then - hij = integral8(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2) - tmp_row2(:,puti) += hij * coefs - end if - end do - mat(:,:p2-1,p2) += tmp_row(:,:p2-1) - mat(:,p2,p2:) += tmp_row(:,p2:) - mat(:,:p1-1,p1) += tmp_row2(:,:p1-1) - mat(:,p1,p1:) += tmp_row2(:,p1:) - end if - end if - - !! MONO - if(sp == 3) then - s1 = 1 - s2 = 2 - else - s1 = sp - s2 = sp - end if - - do i1=1,p(0,s1) - ib = 1 - if(s1 == s2) ib = i1+1 - do i2=ib,p(0,s2) - p1 = p(i1,s1) - p2 = p(i2,s2) - if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle - call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - mat(:, p1, p2) += coefs * hij - end do - end do -end subroutine - - - - -subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) - integer(bit_kind) :: det(N_int, 2) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) - integer, intent(in) :: h(0:2,2), p(0:4,2), sp - - integer :: i, j, s, h1, h2, p1, p2, puti, putj - double precision :: hij, phase - double precision, external :: get_phase_bi, integral8 - logical :: ok - - integer :: bant - bant = 1 - - - if(sp == 3) then ! AB - h1 = p(1,1) - h2 = p(1,2) - do p1=1, mo_tot_num - if(bannedOrb(p1, 1)) cycle - do p2=1, mo_tot_num - if(bannedOrb(p2,2)) cycle - if(banned(p1, p2, bant)) cycle ! rentable? - if(p1 == h1 .or. p2 == h2) then - call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - else - hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) - phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) - end if - mat(:, p1, p2) += coefs(:) * hij - end do - end do - else ! AA BB - p1 = p(1,sp) - p2 = p(2,sp) - do puti=1, mo_tot_num - if(bannedOrb(puti, sp)) cycle - do putj=puti+1, mo_tot_num - if(bannedOrb(putj, sp)) cycle - if(banned(puti, putj, bant)) cycle ! rentable? - if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then - call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - else - hij = (integral8(p1, p2, puti, putj) - integral8(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2) - end if - mat(:, puti, putj) += coefs(:) * hij - end do - end do - end if -end subroutine - - -subroutine past_d1(bannedOrb, p) - use bitmasks - implicit none - - logical, intent(inout) :: bannedOrb(mo_tot_num, 2) - integer, intent(in) :: p(0:4, 2) - integer :: i,s - - do s = 1, 2 - do i = 1, p(0, s) - bannedOrb(p(i, s), s) = .true. - end do - end do -end subroutine - - -subroutine past_d2(banned, p, sp) - use bitmasks - implicit none - - logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) - integer, intent(in) :: p(0:4, 2), sp - integer :: i,j - - if(sp == 3) then - do i=1,p(0,1) - do j=1,p(0,2) - banned(p(i,1), p(j,2)) = .true. - end do - end do - else - do i=1,p(0, sp) - do j=1,i-1 - banned(p(j,sp), p(i,sp)) = .true. - banned(p(i,sp), p(j,sp)) = .true. - end do - end do - end if -end subroutine - - - -subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting) - use bitmasks - implicit none - - integer, intent(in) :: interesting(0:N) - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) - integer, intent(in) :: i_gen, N - logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) - logical, intent(out) :: fullMatch - - - integer :: i, j, na, nb, list(3) - integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) - - fullMatch = .false. - - do i=1,N_int - negMask(i,1) = not(mask(i,1)) - negMask(i,2) = not(mask(i,2)) - end do - - genl : do i=1, N - do j=1, N_int - if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl - if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl - end do - - if(interesting(i) < i_gen) then - fullMatch = .true. - return - end if - - do j=1, N_int - myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) - myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) - end do - - call bitstring_to_list(myMask(1,1), list(1), na, N_int) - call bitstring_to_list(myMask(1,2), list(na+1), nb, N_int) - banned(list(1), list(2)) = .true. - end do genl -end subroutine - +use bitmasks + + +double precision function integral8(i,j,k,l) + implicit none + + integer, intent(in) :: i,j,k,l + double precision, external :: get_mo_bielec_integral + integer :: ii + ii = l-mo_integrals_cache_min + ii = ior(ii, k-mo_integrals_cache_min) + ii = ior(ii, j-mo_integrals_cache_min) + ii = ior(ii, i-mo_integrals_cache_min) + if (iand(ii, -64) /= 0) then + integral8 = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) + else + ii = l-mo_integrals_cache_min + ii = ior( ishft(ii,6), k-mo_integrals_cache_min) + ii = ior( ishft(ii,6), j-mo_integrals_cache_min) + ii = ior( ishft(ii,6), i-mo_integrals_cache_min) + integral8 = mo_integrals_cache(ii) + endif +end function + + +BEGIN_PROVIDER [ integer(1), psi_phasemask, (N_int*bit_kind_size, 2, N_det)] + use bitmasks + implicit none + + integer :: i + do i=1, N_det + call get_mask_phase(psi_det_sorted(1,1,i), psi_phasemask(1,1,i)) + end do +END_PROVIDER + + +subroutine assert(cond, msg) + character(*), intent(in) :: msg + logical, intent(in) :: cond + + if(.not. cond) then + print *, "assert fail: "//msg + stop + end if +end subroutine + + +subroutine get_mask_phase(det, phasemask) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: det(N_int, 2) + integer(1), intent(out) :: phasemask(N_int*bit_kind_size, 2) + integer :: s, ni, i + logical :: change + + phasemask = 0_1 + do s=1,2 + change = .false. + do ni=1,N_int + do i=0,bit_kind_size-1 + if(BTEST(det(ni, s), i)) change = .not. change + if(change) phasemask((ni-1)*bit_kind_size + i + 1, s) = 1_1 + end do + end do + end do +end subroutine + + +subroutine select_connected(i_generator,E0,pt2,b) + use bitmasks + use selection_types + implicit none + integer, intent(in) :: i_generator + type(selection_buffer), intent(inout) :: b + double precision, intent(inout) :: pt2(N_states) + integer :: k,l + double precision, intent(in) :: E0(N_states) + + integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2) + double precision :: fock_diag_tmp(2,mo_tot_num+1) + + call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int) + + do l=1,N_generators_bitmask + do k=1,N_int + hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator)) + hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator)) + particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) ) + particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) ) + + enddo + call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b) + call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b) + enddo +end subroutine + + +double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2) + use bitmasks + implicit none + + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) + integer, intent(in) :: s1, s2, h1, h2, p1, p2 + logical :: change + integer(1) :: np + double precision, parameter :: res(0:1) = (/1d0, -1d0/) + + np = phasemask(h1,s1) + phasemask(p1,s1) + phasemask(h2,s2) + phasemask(p2,s2) + if(p1 < h1) np = np + 1_1 + if(p2 < h2) np = np + 1_1 + + if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1 + get_phase_bi = res(iand(np,1_1)) +end function + + + +! Selection single +! ---------------- + +subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) + use bitmasks + use selection_types + implicit none + BEGIN_DOC +! Select determinants connected to i_det by H + END_DOC + integer, intent(in) :: i_gen + integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) + double precision, intent(in) :: fock_diag_tmp(mo_tot_num) + double precision, intent(in) :: E0(N_states) + double precision, intent(inout) :: pt2(N_states) + type(selection_buffer), intent(inout) :: buf + + double precision :: vect(N_states, mo_tot_num) + logical :: bannedOrb(mo_tot_num) + integer :: i, j, k + integer :: h1,h2,s1,s2,i1,i2,ib,sp + integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2) + logical :: fullMatch, ok + + + do k=1,N_int + hole (k,1) = iand(psi_det_generators(k,1,i_gen), hole_mask(k,1)) + hole (k,2) = iand(psi_det_generators(k,2,i_gen), hole_mask(k,2)) + particle(k,1) = iand(not(psi_det_generators(k,1,i_gen)), particle_mask(k,1)) + particle(k,2) = iand(not(psi_det_generators(k,2,i_gen)), particle_mask(k,2)) + enddo + + ! Create lists of holes and particles + ! ----------------------------------- + + integer :: N_holes(2), N_particles(2) + integer :: hole_list(N_int*bit_kind_size,2) + integer :: particle_list(N_int*bit_kind_size,2) + + call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) + call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) + + do sp=1,2 + do i=1, N_holes(sp) + h1 = hole_list(i,sp) + call apply_hole(psi_det_generators(1,1,i_gen), sp, h1, mask, ok, N_int) + bannedOrb = .true. + do j=1,N_particles(sp) + bannedOrb(particle_list(j, sp)) = .false. + end do + call spot_hasBeen(mask, sp, psi_det_sorted, i_gen, N_det, bannedOrb, fullMatch) + if(fullMatch) cycle + vect = 0d0 + call splash_p(mask, sp, psi_selectors(1,1,i_gen), psi_phasemask(1,1,i_gen), psi_selectors_coef_transp(1,i_gen), N_det_selectors - i_gen + 1, bannedOrb, vect) + call fill_buffer_single(i_gen, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf) + end do + enddo +end subroutine + + +subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf) + use bitmasks + use selection_types + implicit none + + integer, intent(in) :: i_generator, sp, h1 + double precision, intent(in) :: vect(N_states, mo_tot_num) + logical, intent(in) :: bannedOrb(mo_tot_num) + double precision, intent(in) :: fock_diag_tmp(mo_tot_num) + double precision, intent(in) :: E0(N_states) + double precision, intent(inout) :: pt2(N_states) + type(selection_buffer), intent(inout) :: buf + logical :: ok + integer :: s1, s2, p1, p2, ib, istate + integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) + double precision :: e_pert, delta_E, val, Hii, max_e_pert, tmp + double precision, external :: diag_H_mat_elem_fock + + + call apply_hole(psi_det_generators(1,1,i_generator), sp, h1, mask, ok, N_int) + + do p1=1,mo_tot_num + if(bannedOrb(p1)) cycle + if(vect(1, p1) == 0d0) cycle + call apply_particle(mask, sp, p1, det, ok, N_int) + + + Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) + max_e_pert = 0d0 + + do istate=1,N_states + val = vect(istate, p1) + vect(istate, p1) + delta_E = E0(istate) - Hii + tmp = dsqrt(delta_E * delta_E + val * val) + if (delta_E < 0.d0) then + tmp = -tmp + endif + e_pert = 0.5d0 * ( tmp - delta_E) + pt2(istate) += e_pert + if(dabs(e_pert) > dabs(max_e_pert)) max_e_pert = e_pert + end do + + if(dabs(max_e_pert) > buf%mini) call add_to_selection_buffer(buf, det, max_e_pert) + end do +end subroutine + + +subroutine splash_p(mask, sp, det, phasemask, coefs, N_sel, bannedOrb, vect) + use bitmasks + implicit none + + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int,2,N_sel) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2, N_sel) + double precision, intent(in) :: coefs(N_states, N_sel) + integer, intent(in) :: sp, N_sel + logical, intent(inout) :: bannedOrb(mo_tot_num) + double precision, intent(inout) :: vect(N_states, mo_tot_num) + + integer :: i, j, h(0:2,2), p(0:3,2), nt + integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + do i=1, N_sel + nt = 0 + do j=1,N_int + mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) + nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt > 3) cycle + + do j=1,N_int + perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) + perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) + end do + + call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int) + call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int) + + call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int) + call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int) + + if(nt == 3) then + call get_m2(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) + else if(nt == 2) then + call get_m1(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) + else + call get_m0(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) + end if + end do +end subroutine + + +subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) + logical, intent(in) :: bannedOrb(mo_tot_num) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: vect(N_states, mo_tot_num) + integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) + integer :: i, j, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti + double precision :: hij + double precision, external :: get_phase_bi, integral8 + + integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + integer, parameter :: turn2(2) = (/2,1/) + + if(h(0,sp) == 2) then + h1 = h(1, sp) + h2 = h(2, sp) + do i=1,3 + puti = p(i, sp) + if(bannedOrb(puti)) cycle + p1 = p(turn3_2(1,i), sp) + p2 = p(turn3_2(2,i), sp) + hij = integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2) + hij *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2) + vect(:, puti) += hij * coefs + end do + else if(h(0,sp) == 1) then + sfix = turn2(sp) + hfix = h(1,sfix) + pfix = p(1,sfix) + hmob = h(1,sp) + do j=1,2 + puti = p(j, sp) + if(bannedOrb(puti)) cycle + pmob = p(turn2(j), sp) + hij = integral8(pfix, pmob, hfix, hmob) + hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix) + vect(:, puti) += hij * coefs + end do + else + puti = p(1,sp) + if(.not. bannedOrb(puti)) then + sfix = turn2(sp) + p1 = p(1,sfix) + p2 = p(2,sfix) + h1 = h(1,sfix) + h2 = h(2,sfix) + hij = (integral8(p1,p2,h1,h2) - integral8(p2,p1,h1,h2)) + hij *= get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2) + vect(:, puti) += hij * coefs + end if + end if +end subroutine + + + +subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) + logical, intent(in) :: bannedOrb(mo_tot_num) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: vect(N_states, mo_tot_num) + integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) + integer :: i, hole, p1, p2, sh + logical :: ok, lbanned(mo_tot_num) + integer(bit_kind) :: det(N_int, 2) + double precision :: hij + double precision, external :: get_phase_bi, integral8 + + lbanned = bannedOrb + sh = 1 + if(h(0,2) == 1) sh = 2 + hole = h(1, sh) + lbanned(p(1,sp)) = .true. + if(p(0,sp) == 2) lbanned(p(2,sp)) = .true. + !print *, "SPm1", sp, sh + + p1 = p(1, sp) + + if(sp == sh) then + p2 = p(2, sp) + lbanned(p2) = .true. + + do i=1,hole-1 + if(lbanned(i)) cycle + hij = (integral8(p1, p2, i, hole) - integral8(p2, p1, i, hole)) + hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2) + vect(:,i) += hij * coefs + end do + do i=hole+1,mo_tot_num + if(lbanned(i)) cycle + hij = (integral8(p1, p2, hole, i) - integral8(p2, p1, hole, i)) + hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2) + vect(:,i) += hij * coefs + end do + + call apply_particle(mask, sp, p2, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + vect(:, p2) += hij * coefs + else + p2 = p(1, sh) + do i=1,mo_tot_num + if(lbanned(i)) cycle + hij = integral8(p1, p2, i, hole) + hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2) + vect(:,i) += hij * coefs + end do + end if + + call apply_particle(mask, sp, p1, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + vect(:, p1) += hij * coefs +end subroutine + + +subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) + logical, intent(in) :: bannedOrb(mo_tot_num) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: vect(N_states, mo_tot_num) + integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) + integer :: i + logical :: ok, lbanned(mo_tot_num) + integer(bit_kind) :: det(N_int, 2) + double precision :: hij + + lbanned = bannedOrb + lbanned(p(1,sp)) = .true. + do i=1,mo_tot_num + if(lbanned(i)) cycle + call apply_particle(mask, sp, i, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + vect(:, i) += hij * coefs + end do +end subroutine + + +subroutine spot_hasBeen(mask, sp, det, i_gen, N, banned, fullMatch) + use bitmasks + implicit none + + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) + integer, intent(in) :: i_gen, N, sp + logical, intent(inout) :: banned(mo_tot_num) + logical, intent(out) :: fullMatch + + + integer :: i, j, na, nb, list(3), nt + integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) + + fullMatch = .false. + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + genl : do i=1, N + nt = 0 + + do j=1, N_int + myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) + myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) + nt += popcnt(myMask(j, 1)) + popcnt(myMask(j, 2)) + end do + + if(nt > 3) cycle + + if(nt <= 2 .and. i < i_gen) then + fullMatch = .true. + return + end if + + call bitstring_to_list(myMask(1,sp), list(1), na, N_int) + + if(nt == 3 .and. i < i_gen) then + do j=1,na + banned(list(j)) = .true. + end do + else if(nt == 1 .and. na == 1) then + banned(list(1)) = .true. + end if + end do genl +end subroutine + + + + +! Selection double +! ---------------- + +subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) + use bitmasks + use selection_types + implicit none + + integer, intent(in) :: i_generator + integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) + double precision, intent(in) :: fock_diag_tmp(mo_tot_num) + double precision, intent(in) :: E0(N_states) + double precision, intent(inout) :: pt2(N_states) + type(selection_buffer), intent(inout) :: buf + + double precision :: mat(N_states, mo_tot_num, mo_tot_num) + integer :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii + integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2), pmask(N_int, 2) + logical :: fullMatch, ok + + integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2) + integer,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:) + integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :) + + allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det)) + allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), interesting(0:N_det_selectors), fullinteresting(0:N_det)) + + do k=1,N_int + hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1)) + hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2)) + particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1)) + particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2)) + enddo + + integer :: N_holes(2), N_particles(2) + integer :: hole_list(N_int*bit_kind_size,2) + integer :: particle_list(N_int*bit_kind_size,2) + + call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) + call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) + + + preinteresting(0) = 0 + prefullinteresting(0) = 0 + + do i=1,N_int + negMask(i,1) = not(psi_det_generators(i,1,i_generator)) + negMask(i,2) = not(psi_det_generators(i,2,i_generator)) + end do + + do i=1,N_det + nt = 0 + do j=1,N_int + mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i)) + nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt <= 4) then + if(i <= N_det_selectors) then + preinteresting(0) += 1 + preinteresting(preinteresting(0)) = i + else if(nt <= 2) then + prefullinteresting(0) += 1 + prefullinteresting(prefullinteresting(0)) = i + end if + end if + end do + + + do s1=1,2 + do i1=N_holes(s1),1,-1 ! Generate low excitations first + h1 = hole_list(i1,s1) + call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int) + + do i=1,N_int + negMask(i,1) = not(pmask(i,1)) + negMask(i,2) = not(pmask(i,2)) + end do + + interesting(0) = 0 + fullinteresting(0) = 0 + + do ii=1,preinteresting(0) + i = preinteresting(ii) + nt = 0 + do j=1,N_int + mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i)) + nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt <= 4) then + interesting(0) += 1 + interesting(interesting(0)) = i + minilist(:,:,interesting(0)) = psi_det_sorted(:,:,i) + if(nt <= 2) then + fullinteresting(0) += 1 + fullinteresting(fullinteresting(0)) = i + fullminilist(:,:,fullinteresting(0)) = psi_det_sorted(:,:,i) + end if + end if + end do + + do ii=1,prefullinteresting(0) + i = prefullinteresting(ii) + nt = 0 + do j=1,N_int + mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i)) + nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt <= 2) then + fullinteresting(0) += 1 + fullinteresting(fullinteresting(0)) = i + fullminilist(:,:,fullinteresting(0)) = psi_det_sorted(:,:,i) + end if + end do + + do s2=s1,2 + sp = s1 + if(s1 /= s2) sp = 3 + + ib = 1 + if(s1 == s2) ib = i1+1 + do i2=N_holes(s2),ib,-1 ! Generate low excitations first + + h2 = hole_list(i2,s2) + call apply_hole(pmask, s2,h2, mask, ok, N_int) + + logical :: banned(mo_tot_num, mo_tot_num,2) + logical :: bannedOrb(mo_tot_num, 2) + + banned = .false. + + call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) + + if(fullMatch) cycle + + bannedOrb(1:mo_tot_num, 1:2) = .true. + do s3=1,2 + do i=1,N_particles(s3) + bannedOrb(particle_list(i,s3), s3) = .false. + enddo + enddo + + mat = 0d0 + call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting) + call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) + enddo + enddo + enddo + enddo +end subroutine + + +subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) + use bitmasks + use selection_types + implicit none + + integer, intent(in) :: i_generator, sp, h1, h2 + double precision, intent(in) :: mat(N_states, mo_tot_num, mo_tot_num) + logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num) + double precision, intent(in) :: fock_diag_tmp(mo_tot_num) + double precision, intent(in) :: E0(N_states) + double precision, intent(inout) :: pt2(N_states) + type(selection_buffer), intent(inout) :: buf + logical :: ok + integer :: s1, s2, p1, p2, ib, j, istate + integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) + double precision :: e_pert, delta_E, val, Hii, max_e_pert,tmp + double precision, external :: diag_H_mat_elem_fock + + logical, external :: detEq + + + if(sp == 3) then + s1 = 1 + s2 = 2 + else + s1 = sp + s2 = sp + end if + + call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int) + + do p1=1,mo_tot_num + if(bannedOrb(p1, s1)) cycle + ib = 1 + if(sp /= 3) ib = p1+1 + do p2=ib,mo_tot_num + if(bannedOrb(p2, s2)) cycle + if(banned(p1,p2)) cycle + if(mat(1, p1, p2) == 0d0) cycle + call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) + + + Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) + max_e_pert = 0d0 + + do istate=1,N_states + delta_E = E0(istate) - Hii + val = mat(istate, p1, p2) + mat(istate, p1, p2) + tmp = dsqrt(delta_E * delta_E + val * val) + if (delta_E < 0.d0) then + tmp = -tmp + endif + e_pert = 0.5d0 * ( tmp - delta_E) + pt2(istate) = pt2(istate) + e_pert + max_e_pert = min(e_pert,max_e_pert) + end do + + if(dabs(max_e_pert) > buf%mini) then + call add_to_selection_buffer(buf, det, max_e_pert) + end if + end do + end do +end subroutine + + +subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting) + use bitmasks + implicit none + + integer, intent(in) :: interesting(0:N_sel) + + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel) + integer, intent(in) :: sp, i_gen, N_sel + logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2) + double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) + + integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt + integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) +! logical :: bandon +! +! bandon = .false. + mat = 0d0 + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + do i=1, N_sel ! interesting(0) + !i = interesting(ii) + + nt = 0 + do j=1,N_int + mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) + nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt > 4) cycle + + do j=1,N_int + perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) + perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) + end do + + call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int) + call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int) + + call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int) + call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int) + + if(interesting(i) < i_gen) then + if(nt == 4) call past_d2(banned, p, sp) + if(nt == 3) call past_d1(bannedOrb, p) + else + if(interesting(i) == i_gen) then +! bandon = .true. + if(sp == 3) then + banned(:,:,2) = transpose(banned(:,:,1)) + else + do k=1,mo_tot_num + do l=k+1,mo_tot_num + banned(l,k,1) = banned(k,l,1) + end do + end do + end if + end if + if(nt == 4) then + call get_d2(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) + else if(nt == 3) then + call get_d1(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) + else + call get_d0(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) + end if + end if + end do +end subroutine + + +subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) + logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + double precision, external :: get_phase_bi, integral8 + + integer :: i, j, tip, ma, mi, puti, putj + integer :: h1, h2, p1, p2, i1, i2 + double precision :: hij, phase + + integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/)) + integer, parameter :: turn2(2) = (/2, 1/) + integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + + integer :: bant + bant = 1 + + tip = p(0,1) * p(0,2) + + ma = sp + if(p(0,1) > p(0,2)) ma = 1 + if(p(0,1) < p(0,2)) ma = 2 + mi = mod(ma, 2) + 1 + + if(sp == 3) then + if(ma == 2) bant = 2 + + if(tip == 3) then + puti = p(1, mi) + do i = 1, 3 + putj = p(i, ma) + if(banned(putj,puti,bant)) cycle + i1 = turn3(1,i) + i2 = turn3(2,i) + p1 = p(i1, ma) + p2 = p(i2, ma) + h1 = h(1, ma) + h2 = h(2, ma) + + hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) + if(ma == 1) then + mat(:, putj, puti) += coefs * hij + else + mat(:, puti, putj) += coefs * hij + end if + end do + else + do i = 1,2 + do j = 1,2 + puti = p(i, 1) + putj = p(j, 2) + + if(banned(puti,putj,bant)) cycle + p1 = p(turn2(i), 1) + p2 = p(turn2(j), 2) + h1 = h(1,1) + h2 = h(1,2) + + hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) + mat(:, puti, putj) += coefs * hij + end do + end do + end if + + else + if(tip == 0) then + h1 = h(1, ma) + h2 = h(2, ma) + do i=1,3 + puti = p(i, ma) + do j=i+1,4 + putj = p(j, ma) + if(banned(puti,putj,1)) cycle + + i1 = turn2d(1, i, j) + i2 = turn2d(2, i, j) + p1 = p(i1, ma) + p2 = p(i2, ma) + hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) + mat(:, puti, putj) += coefs * hij + end do + end do + else if(tip == 3) then + h1 = h(1, mi) + h2 = h(1, ma) + p1 = p(1, mi) + do i=1,3 + puti = p(turn3(1,i), ma) + putj = p(turn3(2,i), ma) + if(banned(puti,putj,1)) cycle + p2 = p(i, ma) + + hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2) + mat(:, min(puti, putj), max(puti, putj)) += coefs * hij + end do + else ! tip == 4 + puti = p(1, sp) + putj = p(2, sp) + if(.not. banned(puti,putj,1)) then + p1 = p(1, mi) + p2 = p(2, mi) + h1 = h(1, mi) + h2 = h(2, mi) + hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2) + mat(:, puti, putj) += coefs * hij + end if + end if + end if +end subroutine + + +subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) + integer(1),intent(in) :: phasemask(N_int*bit_kind_size, 2) + logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) + integer(bit_kind) :: det(N_int, 2) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) + double precision :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num) + double precision, external :: get_phase_bi, integral8 + + logical :: lbanned(mo_tot_num, 2), ok + integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, hfix, pfix, h1, h2, p1, p2, ib + + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + integer, parameter :: turn2(2) = (/2,1/) + integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + + integer :: bant + + + lbanned = bannedOrb + + do i=1, p(0,1) + lbanned(p(i,1), 1) = .true. + end do + do i=1, p(0,2) + lbanned(p(i,2), 2) = .true. + end do + + ma = 1 + if(p(0,2) >= 2) ma = 2 + mi = turn2(ma) + + bant = 1 + + if(sp == 3) then + !move MA + if(ma == 2) bant = 2 + puti = p(1,mi) + hfix = h(1,ma) + p1 = p(1,ma) + p2 = p(2,ma) + if(.not. bannedOrb(puti, mi)) then + tmp_row = 0d0 + do putj=1, hfix-1 + if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle + hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) + tmp_row(1:N_states,putj) += hij * coefs(1:N_states) + end do + do putj=hfix+1, mo_tot_num + if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle + hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) + tmp_row(1:N_states,putj) += hij * coefs(1:N_states) + end do + + if(ma == 1) then + mat(1:N_states,1:mo_tot_num,puti) += tmp_row(1:N_states,1:mo_tot_num) + else + mat(1:N_states,puti,1:mo_tot_num) += tmp_row(1:N_states,1:mo_tot_num) + end if + end if + + !MOVE MI + pfix = p(1,mi) + tmp_row = 0d0 + tmp_row2 = 0d0 + do puti=1,mo_tot_num + if(lbanned(puti,mi)) cycle + !p1 fixed + putj = p1 + if(.not. banned(putj,puti,bant)) then + hij = integral8(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix) + tmp_row(:,puti) += hij * coefs + end if + + putj = p2 + if(.not. banned(putj,puti,bant)) then + hij = integral8(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix) + tmp_row2(:,puti) += hij * coefs + end if + end do + + if(mi == 1) then + mat(:,:,p1) += tmp_row(:,:) + mat(:,:,p2) += tmp_row2(:,:) + else + mat(:,p1,:) += tmp_row(:,:) + mat(:,p2,:) += tmp_row2(:,:) + end if + else + if(p(0,ma) == 3) then + do i=1,3 + hfix = h(1,ma) + puti = p(i, ma) + p1 = p(turn3(1,i), ma) + p2 = p(turn3(2,i), ma) + tmp_row = 0d0 + do putj=1,hfix-1 + if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle + hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) + tmp_row(:,putj) += hij * coefs + end do + do putj=hfix+1,mo_tot_num + if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle + hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) + tmp_row(:,putj) += hij * coefs + end do + + mat(:, :puti-1, puti) += tmp_row(:,:puti-1) + mat(:, puti, puti:) += tmp_row(:,puti:) + end do + else + hfix = h(1,mi) + pfix = p(1,mi) + p1 = p(1,ma) + p2 = p(2,ma) + tmp_row = 0d0 + tmp_row2 = 0d0 + do puti=1,mo_tot_num + if(lbanned(puti,ma)) cycle + putj = p2 + if(.not. banned(puti,putj,1)) then + hij = integral8(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1) + tmp_row(:,puti) += hij * coefs + end if + + putj = p1 + if(.not. banned(puti,putj,1)) then + hij = integral8(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2) + tmp_row2(:,puti) += hij * coefs + end if + end do + mat(:,:p2-1,p2) += tmp_row(:,:p2-1) + mat(:,p2,p2:) += tmp_row(:,p2:) + mat(:,:p1-1,p1) += tmp_row2(:,:p1-1) + mat(:,p1,p1:) += tmp_row2(:,p1:) + end if + end if + + !! MONO + if(sp == 3) then + s1 = 1 + s2 = 2 + else + s1 = sp + s2 = sp + end if + + do i1=1,p(0,s1) + ib = 1 + if(s1 == s2) ib = i1+1 + do i2=ib,p(0,s2) + p1 = p(i1,s1) + p2 = p(i2,s2) + if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle + call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + mat(:, p1, p2) += coefs * hij + end do + end do +end subroutine + + + + +subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) + logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) + integer(bit_kind) :: det(N_int, 2) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + integer :: i, j, s, h1, h2, p1, p2, puti, putj + double precision :: hij, phase + double precision, external :: get_phase_bi, integral8 + logical :: ok + + integer :: bant + bant = 1 + + + if(sp == 3) then ! AB + h1 = p(1,1) + h2 = p(1,2) + do p1=1, mo_tot_num + if(bannedOrb(p1, 1)) cycle + do p2=1, mo_tot_num + if(bannedOrb(p2,2)) cycle + if(banned(p1, p2, bant)) cycle ! rentable? + if(p1 == h1 .or. p2 == h2) then + call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + else + hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) + phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) + end if + mat(:, p1, p2) += coefs(:) * hij + end do + end do + else ! AA BB + p1 = p(1,sp) + p2 = p(2,sp) + do puti=1, mo_tot_num + if(bannedOrb(puti, sp)) cycle + do putj=puti+1, mo_tot_num + if(bannedOrb(putj, sp)) cycle + if(banned(puti, putj, bant)) cycle ! rentable? + if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then + call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + else + hij = (integral8(p1, p2, puti, putj) - integral8(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2) + end if + mat(:, puti, putj) += coefs(:) * hij + end do + end do + end if +end subroutine + + +subroutine past_d1(bannedOrb, p) + use bitmasks + implicit none + + logical, intent(inout) :: bannedOrb(mo_tot_num, 2) + integer, intent(in) :: p(0:4, 2) + integer :: i,s + + do s = 1, 2 + do i = 1, p(0, s) + bannedOrb(p(i, s), s) = .true. + end do + end do +end subroutine + + +subroutine past_d2(banned, p, sp) + use bitmasks + implicit none + + logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) + integer, intent(in) :: p(0:4, 2), sp + integer :: i,j + + if(sp == 3) then + do i=1,p(0,1) + do j=1,p(0,2) + banned(p(i,1), p(j,2)) = .true. + end do + end do + else + do i=1,p(0, sp) + do j=1,i-1 + banned(p(j,sp), p(i,sp)) = .true. + banned(p(i,sp), p(j,sp)) = .true. + end do + end do + end if +end subroutine + + + +subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting) + use bitmasks + implicit none + + integer, intent(in) :: interesting(0:N) + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) + integer, intent(in) :: i_gen, N + logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) + logical, intent(out) :: fullMatch + + + integer :: i, j, na, nb, list(3) + integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) + + fullMatch = .false. + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + genl : do i=1, N + do j=1, N_int + if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl + if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl + end do + + if(interesting(i) < i_gen) then + fullMatch = .true. + return + end if + + do j=1, N_int + myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) + myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) + end do + + call bitstring_to_list(myMask(1,1), list(1), na, N_int) + call bitstring_to_list(myMask(1,2), list(na+1), nb, N_int) + banned(list(1), list(2)) = .true. + end do genl +end subroutine + From 98f3692f4c75f29ab1ee8fd09ef9e97416eefdc5 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 20 Apr 2017 19:07:03 +0200 Subject: [PATCH 64/64] Merged scemama-master --- README.md | 10 +- config/gfortran_debug.cfg | 2 +- ocaml/Basis.ml | 14 +- ocaml/Basis.mli | 2 +- ocaml/Input_determinants_by_hand.ml | 86 +- ocaml/Makefile | 1 + ocaml/Message.ml | 175 +- ocaml/Message_lexer.mll | 265 ++ ocaml/Symmetry.ml | 2 +- ocaml/TaskServer.ml | 111 +- ocaml/qp_create_ezfio_from_xyz.ml | 51 +- ocaml/qptypes_generator.ml | 8 +- plugins/All_singles/.gitignore | 5 - plugins/CAS_SD/.gitignore | 34 - plugins/CAS_SD_ZMQ/EZFIO.cfg | 9 +- plugins/CAS_SD_ZMQ/cassd_zmq.irp.f | 121 - plugins/CAS_SD_ZMQ/run_selection_slave.irp.f | 14 +- plugins/CAS_SD_ZMQ/selection.irp.f | 3 +- .../CAS_SD_ZMQ/target_pt2_ratio_cassd.irp.f | 109 + plugins/CID/.gitignore | 28 - plugins/CID_SC2_selected/.gitignore | 31 - plugins/CID_selected/.gitignore | 30 - plugins/CIS/.gitignore | 28 - plugins/CISD/.gitignore | 29 - plugins/CISD_SC2_selected/.gitignore | 31 - plugins/CISD_selected/.gitignore | 31 - plugins/Casino/.gitignore | 23 - plugins/Casino/save_for_casino.irp.f | 2 +- plugins/DDCI_selected/.gitignore | 29 - plugins/DensityMatrix/.gitignore | 13 - plugins/FCIdump/.gitignore | 24 - plugins/Full_CI/.gitignore | 34 - plugins/Full_CI_ZMQ/.gitignore | 5 - plugins/Full_CI_ZMQ/energy.irp.f | 16 +- plugins/Full_CI_ZMQ/fci_zmq.irp.f | 137 +- plugins/Full_CI_ZMQ/pt2_slave.irp.f | 70 + plugins/Full_CI_ZMQ/pt2_stoch.irp.f | 38 + plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f | 4 +- plugins/Full_CI_ZMQ/run_pt2_slave.irp.f | 172 ++ plugins/Full_CI_ZMQ/run_selection_slave.irp.f | 15 +- plugins/Full_CI_ZMQ/selection.irp.f | 2312 ++++++++--------- plugins/Full_CI_ZMQ/selection_slave.irp.f | 24 +- plugins/Full_CI_ZMQ/selection_types.f90 | 6 +- .../Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f | 109 + plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f | 95 + plugins/Generators_CAS/.gitignore | 23 - plugins/Generators_full/.gitignore | 25 - plugins/Generators_restart/.gitignore | 13 - plugins/Hartree_Fock/.gitignore | 25 - plugins/Hartree_Fock/localize_mos.irp.f | 75 + plugins/MP2/.gitignore | 31 - plugins/MRCC_Utils/.gitignore | 33 - plugins/MRCC_Utils/H_apply.irp.f | 2 +- plugins/MRCC_Utils/amplitudes.irp.f | 85 +- plugins/MRCC_Utils/davidson.irp.f | 71 +- plugins/MRCC_Utils/mrcc_utils.irp.f | 319 ++- plugins/MRPT_Utils/energies_cas.irp.f | 24 +- plugins/MRPT_Utils/excitations_cas.irp.f | 2 +- .../new_way_second_order_coef.irp.f | 4 +- plugins/Molden/.gitignore | 18 - plugins/Perturbation/.gitignore | 26 - plugins/Properties/.gitignore | 25 - plugins/Properties/delta_rho.irp.f | 2 +- plugins/Properties/hyperfine_constants.irp.f | 2 +- plugins/Properties/mulliken.irp.f | 4 +- plugins/Psiref_CAS/.gitignore | 26 - plugins/Psiref_CAS/psi_ref.irp.f | 34 + plugins/Psiref_Utils/.gitignore | 29 - plugins/Psiref_Utils/psi_ref_utils.irp.f | 3 +- plugins/QmcChem/.gitignore | 25 - plugins/Selectors_full/.gitignore | 25 - plugins/Selectors_no_sorted/.gitignore | 13 - plugins/SingleRefMethod/.gitignore | 19 - plugins/analyze_wf/NEEDED_CHILDREN_MODULES | 1 + plugins/analyze_wf/README.rst | 12 + plugins/analyze_wf/analyze_wf.irp.f | 70 + plugins/analyze_wf/occupation.irp.f | 23 + plugins/loc_cele/.gitignore | 18 - plugins/mrcepa0/.gitignore | 5 - plugins/mrcepa0/EZFIO.cfg | 6 + plugins/mrcepa0/dressing.irp.f | 113 +- plugins/mrcepa0/dressing_slave.irp.f | 28 +- plugins/mrcepa0/mrcc.irp.f | 2 +- promela/integrals.pml | 272 ++ scripts/ezfio_interface/qp_edit_template | 71 +- scripts/module/module_handler.py | 4 +- src/.gitignore | 28 - src/AO_Basis/.gitignore | 15 - src/AO_Basis/aos.irp.f | 5 +- src/Bitmask/.gitignore | 18 - src/Bitmask/bitmasks.irp.f | 14 +- src/Davidson/EZFIO.cfg | 6 + src/Davidson/davidson_parallel.irp.f | 1 - src/Davidson/davidson_slave.irp.f | 1 - src/Davidson/diagonalization.irp.f | 4 +- src/Davidson/find_reference.irp.f | 41 + src/Davidson/parameters.irp.f | 5 + src/Determinants/EZFIO.cfg | 2 +- src/Determinants/Fock_diag.irp.f | 9 + src/Determinants/H_apply.irp.f | 22 +- src/Determinants/H_apply_zmq.template.f | 2 +- src/Determinants/density_matrix.irp.f | 219 +- src/Determinants/determinants.irp.f | 4 +- src/Determinants/filter_connected.irp.f | 98 + src/Determinants/occ_pattern.irp.f | 44 +- src/Determinants/print_wf.irp.f | 46 +- src/Determinants/s2.irp.f | 9 +- src/Determinants/spindeterminants.irp.f | 4 +- ...ull_for_ovb.irp.f => useful_for_ovb.irp.f} | 9 +- src/Electrons/.gitignore | 13 - src/Ezfio_files/.gitignore | 13 - src/Integrals_Bielec/.gitignore | 22 - src/Integrals_Bielec/ao_bi_integrals.irp.f | 13 +- .../ao_bielec_integrals_in_map_slave.irp.f | 22 +- src/Integrals_Bielec/map_integrals.irp.f | 4 +- src/Integrals_Bielec/mo_bi_integrals.irp.f | 2 + src/Integrals_Monoelec/.gitignore | 20 - .../check_orthonormality.irp.f | 6 +- .../pot_ao_pseudo_ints.irp.f | 32 +- src/Integrals_Monoelec/pseudopot.f90 | 46 +- src/MOGuess/.gitignore | 20 - src/MO_Basis/.gitignore | 17 - src/MO_Basis/EZFIO.cfg | 8 +- src/MO_Basis/ao_ortho_canonical.irp.f | 2 +- src/MO_Basis/cholesky_mo.irp.f | 80 +- src/MO_Basis/mos.irp.f | 1 + src/MO_Basis/utils.irp.f | 6 +- src/Nuclei/.gitignore | 14 - src/Nuclei/nuclei.irp.f | 49 +- src/Pseudo/.gitignore | 15 - src/Pseudo/EZFIO.cfg | 12 - src/Utils/.gitignore | 12 - src/Utils/LinearAlgebra.irp.f | 10 +- src/Utils/constants.include.F | 1 + src/Utils/map_functions.irp.f | 23 +- src/Utils/map_module.f90 | 18 +- src/ZMQ/utils.irp.f | 1 - tests/bats/cassd.bats | 6 +- tests/bats/fci.bats | 6 +- tests/bats/mrcepa0.bats | 8 +- tests/input/h2o.xyz | 2 +- 141 files changed, 3833 insertions(+), 3243 deletions(-) create mode 100644 ocaml/Message_lexer.mll delete mode 100644 plugins/All_singles/.gitignore delete mode 100644 plugins/CAS_SD/.gitignore create mode 100644 plugins/CAS_SD_ZMQ/target_pt2_ratio_cassd.irp.f delete mode 100644 plugins/CID/.gitignore delete mode 100644 plugins/CID_SC2_selected/.gitignore delete mode 100644 plugins/CID_selected/.gitignore delete mode 100644 plugins/CIS/.gitignore delete mode 100644 plugins/CISD/.gitignore delete mode 100644 plugins/CISD_SC2_selected/.gitignore delete mode 100644 plugins/CISD_selected/.gitignore delete mode 100644 plugins/Casino/.gitignore delete mode 100644 plugins/DDCI_selected/.gitignore delete mode 100644 plugins/DensityMatrix/.gitignore delete mode 100644 plugins/FCIdump/.gitignore delete mode 100644 plugins/Full_CI/.gitignore delete mode 100644 plugins/Full_CI_ZMQ/.gitignore create mode 100644 plugins/Full_CI_ZMQ/pt2_slave.irp.f create mode 100644 plugins/Full_CI_ZMQ/pt2_stoch.irp.f create mode 100644 plugins/Full_CI_ZMQ/run_pt2_slave.irp.f create mode 100644 plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f create mode 100644 plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f delete mode 100644 plugins/Generators_CAS/.gitignore delete mode 100644 plugins/Generators_full/.gitignore delete mode 100644 plugins/Generators_restart/.gitignore delete mode 100644 plugins/Hartree_Fock/.gitignore create mode 100644 plugins/Hartree_Fock/localize_mos.irp.f delete mode 100644 plugins/MP2/.gitignore delete mode 100644 plugins/MRCC_Utils/.gitignore delete mode 100644 plugins/Molden/.gitignore delete mode 100644 plugins/Perturbation/.gitignore delete mode 100644 plugins/Properties/.gitignore delete mode 100644 plugins/Psiref_CAS/.gitignore delete mode 100644 plugins/Psiref_Utils/.gitignore delete mode 100644 plugins/QmcChem/.gitignore delete mode 100644 plugins/Selectors_full/.gitignore delete mode 100644 plugins/Selectors_no_sorted/.gitignore delete mode 100644 plugins/SingleRefMethod/.gitignore create mode 100644 plugins/analyze_wf/NEEDED_CHILDREN_MODULES create mode 100644 plugins/analyze_wf/README.rst create mode 100644 plugins/analyze_wf/analyze_wf.irp.f create mode 100644 plugins/analyze_wf/occupation.irp.f delete mode 100644 plugins/loc_cele/.gitignore delete mode 100644 plugins/mrcepa0/.gitignore create mode 100644 promela/integrals.pml delete mode 100644 src/.gitignore delete mode 100644 src/AO_Basis/.gitignore delete mode 100644 src/Bitmask/.gitignore create mode 100644 src/Davidson/find_reference.irp.f rename src/Determinants/{usefull_for_ovb.irp.f => useful_for_ovb.irp.f} (97%) delete mode 100644 src/Electrons/.gitignore delete mode 100644 src/Ezfio_files/.gitignore delete mode 100644 src/Integrals_Bielec/.gitignore delete mode 100644 src/Integrals_Monoelec/.gitignore delete mode 100644 src/MOGuess/.gitignore delete mode 100644 src/MO_Basis/.gitignore delete mode 100644 src/Nuclei/.gitignore delete mode 100644 src/Pseudo/.gitignore delete mode 100644 src/Utils/.gitignore diff --git a/README.md b/README.md index c9e1b12d..b15654aa 100644 --- a/README.md +++ b/README.md @@ -82,11 +82,11 @@ If you have set the `--developement` flag you can go in any module directory and ### 4) Compiling the OCaml - make -C ocaml + make -C $QP_ROOT/ocaml ### 5) Testing if all is ok - cd tests ; bats bats/qp.bats + cd tests ; ./run_tests.sh @@ -137,10 +137,6 @@ interface: ezfio #FAQ -### Opam error: cryptokit - -You need to install `gmp-dev`. - ### Error: ezfio_* is already defined. #### Why ? @@ -166,5 +162,5 @@ It's caused when we call the DGEMM routine of LAPACK. ##### Fix -Set `ulimit -s unlimited`, before runing `qp_run`. It seem to fix the problem. +Set `ulimit -s unlimited`, before runing `qp_run`. It seems to fix the problem. diff --git a/config/gfortran_debug.cfg b/config/gfortran_debug.cfg index 4b06c5e9..f0c6e320 100644 --- a/config/gfortran_debug.cfg +++ b/config/gfortran_debug.cfg @@ -51,7 +51,7 @@ FCFLAGS : -Ofast # -g : Extra debugging information # [DEBUG] -FCFLAGS : -g -msse4.2 +FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant # OpenMP flags ################# diff --git a/ocaml/Basis.ml b/ocaml/Basis.ml index 869fb132..797d53f2 100644 --- a/ocaml/Basis.ml +++ b/ocaml/Basis.ml @@ -36,9 +36,11 @@ let read_element in_channel at_number element = -let to_string_general ~fmt ~atom_sep b = +let to_string_general ~fmt ~atom_sep ?ele_array b = let new_nucleus n = - Printf.sprintf "Atom %d" n + match ele_array with + | None -> Printf.sprintf "Atom %d" n + | Some x -> Printf.sprintf "%s" (Element.to_string x.(n-1)) in let rec do_work accu current_nucleus = function | [] -> List.rev accu @@ -56,12 +58,12 @@ let to_string_general ~fmt ~atom_sep b = do_work [new_nucleus 1] 1 b |> String.concat ~sep:"\n" -let to_string_gamess = - to_string_general ~fmt:Gto.Gamess ~atom_sep:"" +let to_string_gamess ?ele_array = + to_string_general ?ele_array ~fmt:Gto.Gamess ~atom_sep:"" -let to_string_gaussian b = +let to_string_gaussian ?ele_array b = String.concat ~sep:"\n" - [ to_string_general ~fmt:Gto.Gaussian ~atom_sep:"****" b ; "****" ] + [ to_string_general ?ele_array ~fmt:Gto.Gaussian ~atom_sep:"****" b ; "****" ] let to_string ?(fmt=Gto.Gamess) = match fmt with diff --git a/ocaml/Basis.mli b/ocaml/Basis.mli index 249c14f9..41ddc184 100644 --- a/ocaml/Basis.mli +++ b/ocaml/Basis.mli @@ -14,7 +14,7 @@ val read_element : in_channel -> Nucl_number.t -> Element.t -> (Gto.t * Nucl_number.t) list (** Convert the basis to a string *) -val to_string : ?fmt:Gto.fmt -> (Gto.t * Nucl_number.t) list -> string +val to_string : ?fmt:Gto.fmt -> ?ele_array:Element.t array -> (Gto.t * Nucl_number.t) list -> string (** Convert the basis to an MD5 hash *) val to_md5 : (Gto.t * Nucl_number.t) list -> MD5.t diff --git a/ocaml/Input_determinants_by_hand.ml b/ocaml/Input_determinants_by_hand.ml index 76080b02..6cc83745 100644 --- a/ocaml/Input_determinants_by_hand.ml +++ b/ocaml/Input_determinants_by_hand.ml @@ -7,6 +7,7 @@ module Determinants_by_hand : sig { n_int : N_int_number.t; bit_kind : Bit_kind.t; n_det : Det_number.t; + n_states : States_number.t; expected_s2 : Positive_float.t; psi_coef : Det_coef.t array; psi_det : Determinant.t array; @@ -18,11 +19,14 @@ module Determinants_by_hand : sig val to_rst : t -> Rst_string.t val of_rst : Rst_string.t -> t option val read_n_int : unit -> N_int_number.t + val update_ndet : Det_number.t -> unit + val extract_state : States_number.t -> unit end = struct type t = { n_int : N_int_number.t; bit_kind : Bit_kind.t; n_det : Det_number.t; + n_states : States_number.t; expected_s2 : Positive_float.t; psi_coef : Det_coef.t array; psi_det : Determinant.t array; @@ -129,12 +133,12 @@ end = struct |> Array.map ~f:Det_coef.of_float ;; - let write_psi_coef ~n_det c = + let write_psi_coef ~n_det ~n_states c = let n_det = Det_number.to_int n_det and c = Array.to_list c |> List.map ~f:Det_coef.to_float and n_states = - read_n_states () |> States_number.to_int + States_number.to_int n_states in Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c |> Ezfio.set_determinants_psi_coef @@ -200,6 +204,7 @@ end = struct expected_s2 = read_expected_s2 () ; psi_coef = read_psi_coef () ; psi_det = read_psi_det () ; + n_states = read_n_states () ; } else failwith "No molecular orbitals, so no determinants" @@ -222,12 +227,14 @@ end = struct expected_s2 ; psi_coef ; psi_det ; + n_states ; } = write_n_int n_int ; write_bit_kind bit_kind; write_n_det n_det; + write_n_states n_states; write_expected_s2 expected_s2; - write_psi_coef ~n_det:n_det psi_coef ; + write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ; write_psi_det ~n_int:n_int ~n_det:n_det psi_det; ;; @@ -298,6 +305,7 @@ Determinants :: n_int = %s bit_kind = %s n_det = %s +n_states = %s expected_s2 = %s psi_coef = %s psi_det = %s @@ -305,6 +313,7 @@ psi_det = %s (b.n_int |> N_int_number.to_string) (b.bit_kind |> Bit_kind.to_string) (b.n_det |> Det_number.to_string) + (b.n_states |> States_number.to_string) (b.expected_s2 |> Positive_float.to_string) (b.psi_coef |> Array.to_list |> List.map ~f:Det_coef.to_string |> String.concat ~sep:", ") @@ -433,14 +442,83 @@ psi_det = %s |> Bit_kind.to_int) and n_int = Printf.sprintf "(n_int %d)" (N_int_number.get_max ()) + and n_states = + Printf.sprintf "(n_states %d)" (States_number.to_int @@ read_n_states ()) in let s = - String.concat [ header ; bitkind ; n_int ; psi_coef ; psi_det] + String.concat [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det] in + + + Generic_input_of_rst.evaluate_sexp t_of_sexp s ;; + let update_ndet n_det_new = + Printf.printf "Reducing n_det to %d\n" (Det_number.to_int n_det_new); + let n_det_new = + Det_number.to_int n_det_new + in + let det = + read () + in + let n_det_old, n_states = + Det_number.to_int det.n_det, + States_number.to_int det.n_states + in + if n_det_new = n_det_old then + () + ; + if n_det_new > n_det_new then + failwith @@ Printf.sprintf "Requested n_det should be less than %d" n_det_old + ; + for j=0 to (n_states-1) do + let ishift_old, ishift_new = + j*n_det_old, + j*n_det_new + in + for i=0 to (n_det_new-1) do + det.psi_coef.(i+ishift_new) <- det.psi_coef.(i+ishift_old) + done + done + ; + let new_det = + { det with n_det = (Det_number.of_int n_det_new) } + in + write new_det + ;; + + let extract_state istate = + Printf.printf "Extracting state %d\n" (States_number.to_int istate); + let det = + read () + in + let n_det, n_states = + Det_number.to_int det.n_det, + States_number.to_int det.n_states + in + if (States_number.to_int istate) > n_states then + failwith "State to extract should not be greater than n_states" + ; + let j = + (States_number.to_int istate) - 1 + in + begin + if (j>0) then + let ishift = + j*n_det + in + for i=0 to (n_det-1) do + det.psi_coef.(i) <- det.psi_coef.(i+ishift) + done + end; + let new_det = + { det with n_states = (States_number.of_int 1) } + in + write new_det + ;; + end diff --git a/ocaml/Makefile b/ocaml/Makefile index 7d51986f..8519c973 100644 --- a/ocaml/Makefile +++ b/ocaml/Makefile @@ -13,6 +13,7 @@ LIBS= PKGS= OCAMLCFLAGS="-g -warn-error A" OCAMLBUILD=ocamlbuild -j 0 -syntax camlp4o -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS) +MLLFILES=$(wildcard *.mll) MLFILES=$(wildcard *.ml) ezfio.ml Qptypes.ml Input_auto_generated.ml qp_edit.ml MLIFILES=$(wildcard *.mli) git ALL_TESTS=$(patsubst %.ml,%.byte,$(wildcard test_*.ml)) diff --git a/ocaml/Message.ml b/ocaml/Message.ml index 68b866d5..2ed38864 100644 --- a/ocaml/Message.ml +++ b/ocaml/Message.ml @@ -110,7 +110,7 @@ module Disconnect_msg : sig { client_id: Id.Client.t ; state: State.t ; } - val create : state:string -> client_id:string -> t + val create : state:string -> client_id:int -> t val to_string : t -> string end = struct type t = @@ -118,7 +118,7 @@ end = struct state: State.t ; } let create ~state ~client_id = - { client_id = Id.Client.of_string client_id ; state = State.of_string state } + { client_id = Id.Client.of_int client_id ; state = State.of_string state } let to_string x = Printf.sprintf "disconnect %s %d" (State.to_string x.state) @@ -150,18 +150,18 @@ end module AddTask_msg : sig type t = { state: State.t; - task: string; + tasks: string list; } - val create : state:string -> task:string -> t + val create : state:string -> tasks:string list -> t val to_string : t -> string end = struct type t = { state: State.t; - task: string; + tasks: string list; } - let create ~state ~task = { state = State.of_string state ; task } + let create ~state ~tasks = { state = State.of_string state ; tasks } let to_string x = - Printf.sprintf "add_task %s %s" (State.to_string x.state) x.task + Printf.sprintf "add_task %s %s" (State.to_string x.state) (String.concat ~sep:"|" x.tasks) end @@ -182,44 +182,44 @@ end module DelTask_msg : sig type t = { state: State.t; - task_id: Id.Task.t + task_ids: Id.Task.t list } - val create : state:string -> task_id:string -> t + val create : state:string -> task_ids:int list -> t val to_string : t -> string end = struct type t = { state: State.t; - task_id: Id.Task.t + task_ids: Id.Task.t list } - let create ~state ~task_id = + let create ~state ~task_ids = { state = State.of_string state ; - task_id = Id.Task.of_string task_id + task_ids = List.map ~f:Id.Task.of_int task_ids } let to_string x = - Printf.sprintf "del_task %s %d" + Printf.sprintf "del_task %s %s" (State.to_string x.state) - (Id.Task.to_int x.task_id) + (String.concat ~sep:"|" @@ List.map ~f:Id.Task.to_string x.task_ids) end (** DelTaskReply : Reply to the DelTask message *) module DelTaskReply_msg : sig type t - val create : task_id:Id.Task.t -> more:bool -> t + val create : task_ids:Id.Task.t list -> more:bool -> t val to_string : t -> string end = struct type t = { - task_id : Id.Task.t ; + task_ids : Id.Task.t list; more : bool; } - let create ~task_id ~more = { task_id ; more } + let create ~task_ids ~more = { task_ids ; more } let to_string x = let more = if x.more then "more" else "done" in - Printf.sprintf "del_task_reply %s %d" - more (Id.Task.to_int x.task_id) + Printf.sprintf "del_task_reply %s %s" + more (String.concat ~sep:"|" @@ List.map ~f:Id.Task.to_string x.task_ids) end @@ -230,7 +230,7 @@ module GetTask_msg : sig { client_id: Id.Client.t ; state: State.t ; } - val create : state:string -> client_id:string -> t + val create : state:string -> client_id:int -> t val to_string : t -> string end = struct type t = @@ -238,7 +238,7 @@ end = struct state: State.t ; } let create ~state ~client_id = - { client_id = Id.Client.of_string client_id ; state = State.of_string state } + { client_id = Id.Client.of_int client_id ; state = State.of_string state } let to_string x = Printf.sprintf "get_task %s %d" (State.to_string x.state) @@ -269,14 +269,14 @@ module GetPsi_msg : sig type t = { client_id: Id.Client.t ; } - val create : client_id:string -> t + val create : client_id:int -> t val to_string : t -> string end = struct type t = { client_id: Id.Client.t ; } let create ~client_id = - { client_id = Id.Client.of_string client_id } + { client_id = Id.Client.of_int client_id } let to_string x = Printf.sprintf "get_psi %d" (Id.Client.to_int x.client_id) @@ -365,14 +365,14 @@ module PutPsi_msg : sig n_det_selectors : Strictly_positive_int.t option; psi : Psi.t option } val create : - client_id:string -> - n_state:string -> - n_det:string -> - psi_det_size:string -> + client_id:int -> + n_state:int -> + n_det:int -> + psi_det_size:int -> psi_det:string option -> psi_coef:string option -> - n_det_generators: string option -> - n_det_selectors:string option -> + n_det_generators: int option -> + n_det_selectors:int option -> energy:string option -> t val to_string_list : t -> string list val to_string : t -> string @@ -388,20 +388,17 @@ end = struct let create ~client_id ~n_state ~n_det ~psi_det_size ~psi_det ~psi_coef ~n_det_generators ~n_det_selectors ~energy = let n_state, n_det, psi_det_size = - Int.of_string n_state - |> Strictly_positive_int.of_int , - Int.of_string n_det - |> Strictly_positive_int.of_int , - Int.of_string psi_det_size - |> Strictly_positive_int.of_int + Strictly_positive_int.of_int n_state, + Strictly_positive_int.of_int n_det, + Strictly_positive_int.of_int psi_det_size in assert (Strictly_positive_int.to_int psi_det_size >= Strictly_positive_int.to_int n_det); let n_det_generators, n_det_selectors = match n_det_generators, n_det_selectors with | Some x, Some y -> - Some (Strictly_positive_int.of_int @@ Int.of_string x), - Some (Strictly_positive_int.of_int @@ Int.of_string y) + Some (Strictly_positive_int.of_int x), + Some (Strictly_positive_int.of_int y) | _ -> None, None in let psi = @@ -411,7 +408,7 @@ end = struct ~psi_coef ~n_det_generators ~n_det_selectors ~energy) | _ -> None in - { client_id = Id.Client.of_string client_id ; + { client_id = Id.Client.of_int client_id ; n_state ; n_det ; psi_det_size ; n_det_generators ; n_det_selectors ; psi } @@ -463,48 +460,48 @@ module TaskDone_msg : sig type t = { client_id: Id.Client.t ; state: State.t ; - task_id: Id.Task.t ; + task_ids: Id.Task.t list ; } - val create : state:string -> client_id:string -> task_id:string -> t + val create : state:string -> client_id:int -> task_ids:int list -> t val to_string : t -> string end = struct type t = { client_id: Id.Client.t ; state: State.t ; - task_id: Id.Task.t; + task_ids: Id.Task.t list; } - let create ~state ~client_id ~task_id = - { client_id = Id.Client.of_string client_id ; + let create ~state ~client_id ~task_ids = + { client_id = Id.Client.of_int client_id ; state = State.of_string state ; - task_id = Id.Task.of_string task_id; + task_ids = List.map ~f:Id.Task.of_int task_ids; } let to_string x = - Printf.sprintf "task_done %s %d %d" + Printf.sprintf "task_done %s %d %s" (State.to_string x.state) (Id.Client.to_int x.client_id) - (Id.Task.to_int x.task_id) + (String.concat ~sep:"|" @@ List.map ~f:Id.Task.to_string x.task_ids) end (** Terminate *) module Terminate_msg : sig type t - val create : unit -> t + val create : t val to_string : t -> string end = struct type t = Terminate - let create () = Terminate + let create = Terminate let to_string x = "terminate" end (** OK *) module Ok_msg : sig type t - val create : unit -> t + val create : t val to_string : t -> string end = struct type t = Ok - let create () = Ok + let create = Ok let to_string x = "ok" end @@ -551,45 +548,45 @@ type t = let of_string s = - let l = - String.split ~on:' ' s - |> List.filter ~f:(fun x -> (String.strip x) <> "") - |> List.map ~f:String.lowercase - in - match l with - | "add_task" :: state :: task -> - AddTask (AddTask_msg.create ~state ~task:(String.concat ~sep:" " task) ) - | "del_task" :: state :: task_id :: [] -> - DelTask (DelTask_msg.create ~state ~task_id) - | "get_task" :: state :: client_id :: [] -> - GetTask (GetTask_msg.create ~state ~client_id) - | "task_done" :: state :: client_id :: task_id :: [] -> - TaskDone (TaskDone_msg.create ~state ~client_id ~task_id) - | "disconnect" :: state :: client_id :: [] -> - Disconnect (Disconnect_msg.create ~state ~client_id) - | "connect" :: t :: [] -> - Connect (Connect_msg.create t) - | "new_job" :: state :: push_address_tcp :: push_address_inproc :: [] -> - Newjob (Newjob_msg.create push_address_tcp push_address_inproc state) - | "end_job" :: state :: [] -> - Endjob (Endjob_msg.create state) - | "terminate" :: [] -> - Terminate (Terminate_msg.create () ) - | "get_psi" :: client_id :: [] -> - GetPsi (GetPsi_msg.create ~client_id) - | "put_psi" :: client_id :: n_state :: n_det :: psi_det_size :: n_det_generators :: n_det_selectors :: [] -> - PutPsi (PutPsi_msg.create ~client_id ~n_state ~n_det ~psi_det_size - ~n_det_generators:(Some n_det_generators) ~n_det_selectors:(Some n_det_selectors) - ~psi_det:None ~psi_coef:None ~energy:None ) - | "put_psi" :: client_id :: n_state :: n_det :: psi_det_size :: [] -> - PutPsi (PutPsi_msg.create ~client_id ~n_state ~n_det ~psi_det_size ~n_det_generators:None - ~n_det_selectors:None ~psi_det:None ~psi_coef:None ~energy:None) - | "ok" :: [] -> Ok (Ok_msg.create ()) - | "error" :: rest -> Error (Error_msg.create (String.concat ~sep:" " rest)) - | "set_stopped" :: [] -> SetStopped - | "set_running" :: [] -> SetRunning - | "set_waiting" :: [] -> SetWaiting - | _ -> failwith "Message not understood" + let open Message_lexer in + match parse s with + | AddTask_ { state ; tasks } -> + AddTask (AddTask_msg.create ~state ~tasks) + | DelTask_ { state ; task_ids } -> + DelTask (DelTask_msg.create ~state ~task_ids) + | GetTask_ { state ; client_id } -> + GetTask (GetTask_msg.create ~state ~client_id) + | TaskDone_ { state ; task_ids ; client_id } -> + TaskDone (TaskDone_msg.create ~state ~client_id ~task_ids) + | Disconnect_ { state ; client_id } -> + Disconnect (Disconnect_msg.create ~state ~client_id) + | Connect_ socket -> + Connect (Connect_msg.create socket) + | NewJob_ { state ; push_address_tcp ; push_address_inproc } -> + Newjob (Newjob_msg.create push_address_tcp push_address_inproc state) + | EndJob_ state -> + Endjob (Endjob_msg.create state) + | GetPsi_ client_id -> + GetPsi (GetPsi_msg.create ~client_id) + | PutPsi_ { client_id ; n_state ; n_det ; psi_det_size ; n_det_generators ; n_det_selectors } -> + begin + match n_det_selectors, n_det_generators with + | Some s, Some g -> + PutPsi (PutPsi_msg.create ~client_id ~n_state ~n_det ~psi_det_size + ~n_det_generators:(Some g) ~n_det_selectors:(Some s) + ~psi_det:None ~psi_coef:None ~energy:None ) + | _ -> + PutPsi (PutPsi_msg.create ~client_id ~n_state ~n_det ~psi_det_size + ~n_det_generators:None ~n_det_selectors:None + ~psi_det:None ~psi_coef:None ~energy:None ) + end + | Terminate_ -> Terminate (Terminate_msg.create ) + | SetWaiting_ -> SetWaiting + | SetStopped_ -> SetStopped + | SetRunning_ -> SetRunning + | Ok_ -> Ok (Ok_msg.create) + | Error_ m -> Error (Error_msg.create m) + let to_string = function diff --git a/ocaml/Message_lexer.mll b/ocaml/Message_lexer.mll new file mode 100644 index 00000000..c67f4528 --- /dev/null +++ b/ocaml/Message_lexer.mll @@ -0,0 +1,265 @@ +{ + +type kw_type = + | TEXT of string + | WORD of string + | INTEGER of int + | FLOAT of float + | NONE + | ADD_TASK + | DEL_TASK + | GET_TASK + | TASK_DONE + | DISCONNECT + | CONNECT + | NEW_JOB + | END_JOB + | TERMINATE + | GET_PSI + | PUT_PSI + | OK + | ERROR + | SET_STOPPED + | SET_RUNNING + | SET_WAITING + +type state_tasks = { state : string ; tasks : string list ; } +type state_taskids = { state : string ; task_ids : int list ; } +type state_taskids_clientid = { state : string ; task_ids : int list ; client_id : int ; } +type state_clientid = { state : string ; client_id : int ; } +type state_tcp_inproc = { state : string ; push_address_tcp : string ; push_address_inproc : string ; } +type psi = { client_id: int ; n_state: int ; n_det: int ; psi_det_size: int ; + n_det_generators: int option ; n_det_selectors: int option } + +type msg = + | AddTask_ of state_tasks + | DelTask_ of state_taskids + | GetTask_ of state_clientid + | TaskDone_ of state_taskids_clientid + | Disconnect_ of state_clientid + | Connect_ of string + | NewJob_ of state_tcp_inproc + | EndJob_ of string + | Terminate_ + | GetPsi_ of int + | PutPsi_ of psi + | Ok_ + | Error_ of string + | SetStopped_ + | SetRunning_ + | SetWaiting_ +} + +let word = [^' ' '\t' '\n']+ +let text = [^ ' ' '|']+[^ '|']+ +let integer = ['0'-'9']+ +let real = '-'? integer '.' integer (['e' 'E'] '-'? integer)? + +let white = [' ' '\t']+ + + +rule get_text = parse + | text as t { TEXT t } + | eof { TERMINATE } + | _ { NONE } + +and get_int = parse + | integer as i { INTEGER (int_of_string i) } + | eof { TERMINATE } + | _ { NONE } + +and get_word = parse + | word as w { WORD w } + | eof { TERMINATE } + | _ { NONE } + +and kw = parse + | "add_task" { ADD_TASK } + | "del_task" { DEL_TASK } + | "get_task" { GET_TASK } + | "task_done" { TASK_DONE } + | "disconnect" { DISCONNECT } + | "connect" { CONNECT } + | "new_job" { NEW_JOB } + | "end_job" { END_JOB } + | "terminate" { TERMINATE } + | "get_psi" { GET_PSI } + | "put_psi" { PUT_PSI } + | "ok" { OK } + | "error" { ERROR } + | "set_stopped" { SET_STOPPED } + | "set_running" { SET_RUNNING } + | "set_waiting" { SET_WAITING } + | _ { NONE } + + +{ + let rec read_text ?(accu=[]) lexbuf = + let token = + get_text lexbuf + in + match token with + | TEXT t -> read_text ~accu:(t::accu) lexbuf + | TERMINATE -> List.rev accu + | NONE -> read_text ~accu lexbuf + | _ -> failwith "Error in MessageLexer (2)" + + and read_word lexbuf = + let token = + get_word lexbuf + in + match token with + | WORD w -> w + | NONE -> read_word lexbuf + | _ -> failwith "Error in MessageLexer (3)" + + and read_int lexbuf = + let token = + get_int lexbuf + in + match token with + | INTEGER i -> i + | NONE -> read_int lexbuf + | _ -> failwith "Error in MessageLexer (4)" + + and read_ints ?(accu=[]) lexbuf = + let token = + get_int lexbuf + in + match token with + | INTEGER i -> read_ints ~accu:(i::accu) lexbuf + | TERMINATE -> List.rev accu + | NONE -> read_ints ~accu lexbuf + | _ -> failwith "Error in MessageLexer (4)" + + and parse_rec lexbuf = + let token = + kw lexbuf + in + match token with + | ADD_TASK -> + let state = read_word lexbuf in + let tasks = read_text lexbuf in + AddTask_ { state ; tasks } + + | DEL_TASK -> + let state = read_word lexbuf in + let task_ids = read_ints lexbuf in + DelTask_ { state ; task_ids } + + | GET_TASK -> + let state = read_word lexbuf in + let client_id = read_int lexbuf in + GetTask_ { state ; client_id } + + | TASK_DONE -> + let state = read_word lexbuf in + let client_id = read_int lexbuf in + let task_ids = read_ints lexbuf in + TaskDone_ { state ; task_ids ; client_id } + + | DISCONNECT -> + let state = read_word lexbuf in + let client_id = read_int lexbuf in + Disconnect_ { state ; client_id } + + | GET_PSI -> + let client_id = read_int lexbuf in + GetPsi_ client_id + + | PUT_PSI -> + let client_id = read_int lexbuf in + let n_state = read_int lexbuf in + let n_det = read_int lexbuf in + let psi_det_size = read_int lexbuf in + let n_det_generators, n_det_selectors = + try + (Some (read_int lexbuf), Some (read_int lexbuf)) + with (Failure _) -> (None, None) + in + PutPsi_ { client_id ; n_state ; n_det ; psi_det_size ; n_det_generators ; n_det_selectors } + + | CONNECT -> + let socket = read_word lexbuf in + Connect_ socket + + | NEW_JOB -> + let state = read_word lexbuf in + let push_address_tcp = read_word lexbuf in + let push_address_inproc = read_word lexbuf in + NewJob_ { state ; push_address_tcp ; push_address_inproc } + + | END_JOB -> + let state = read_word lexbuf in + EndJob_ state + + | ERROR -> + let message = List.hd (read_text lexbuf) in + Error_ message + + | OK -> Ok_ + | SET_WAITING -> SetWaiting_ + | SET_RUNNING -> SetRunning_ + | SET_STOPPED -> SetStopped_ + | TERMINATE -> Terminate_ + | NONE -> parse_rec lexbuf + | _ -> failwith "Error in MessageLexer" + + let parse message = + let lexbuf = + Lexing.from_string message + in + parse_rec lexbuf + + + let debug () = + let l = [ + "add_task state_pouet Task pouet zob" ; + "add_task state_pouet Task pouet zob |Task2 zob | Task3 prout" ; + "del_task state_pouet 12345" ; + "del_task state_pouet 12345 | 6789 | 10 | 11" ; + "get_task state_pouet 12" ; + "task_done state_pouet 12 12345"; + "task_done state_pouet 12 12345 | 678 | 91011"; + "connect tcp"; + "disconnect state_pouet 12"; + "new_job state_pouet tcp://test.com:12345 ipc:///dev/shm/x.socket"; + "end_job state_pouet"; + "terminate" ; + "set_running" ; + "set_stopped" ; + "set_waiting" ; + "ok" ; + "error my_error" ; + "get_psi 12" ; + "put_psi 12 2 1000 10000 800 900" ; + "put_psi 12 2 1000 10000" + ] + |> List.map parse + in + List.map (function + | AddTask_ { state ; tasks } -> Printf.sprintf "ADD_TASK state:\"%s\" tasks:{\"%s\"}" state (String.concat "\"}|{\"" tasks) + | DelTask_ { state ; task_ids } -> Printf.sprintf "DEL_TASK state:\"%s\" task_ids:{%s}" state (String.concat "|" @@ List.map string_of_int task_ids) + | GetTask_ { state ; client_id } -> Printf.sprintf "GET_TASK state:\"%s\" task_id:%d" state client_id + | TaskDone_ { state ; task_ids ; client_id } -> Printf.sprintf "TASK_DONE state:\"%s\" task_ids:{%s} client_id:%d" state (String.concat "|" @@ List.map string_of_int task_ids) client_id + | Disconnect_ { state ; client_id } -> Printf.sprintf "DISCONNECT state:\"%s\" client_id:%d" state client_id + | Connect_ socket -> Printf.sprintf "CONNECT socket:\"%s\"" socket + | NewJob_ { state ; push_address_tcp ; push_address_inproc } -> Printf.sprintf "NEW_JOB state:\"%s\" tcp:\"%s\" inproc:\"%s\"" state push_address_tcp push_address_inproc + | EndJob_ state -> Printf.sprintf "END_JOB state:\"%s\"" state + | GetPsi_ client_id -> Printf.sprintf "GET_PSI client_id:%d" client_id + | PutPsi_ { client_id ; n_state ; n_det ; psi_det_size ; n_det_generators ; n_det_selectors } -> + begin + match n_det_selectors, n_det_generators with + | Some s, Some g -> Printf.sprintf "PUT_PSI client_id:%d n_state:%d n_det:%d psi_det_size:%d n_det_generators:%d n_det_selectors:%d" client_id n_state n_det psi_det_size g s + | _ -> Printf.sprintf "PUT_PSI client_id:%d n_state:%d n_det:%d psi_det_size:%d" client_id n_state n_det psi_det_size + end + | Terminate_ -> "TERMINATE" + | SetWaiting_ -> "SET_WAITING" + | SetStopped_ -> "SET_STOPPED" + | SetRunning_ -> "SET_RUNNING" + | Ok_ -> "OK" + | Error_ s -> Printf.sprintf "ERROR: \"%s\"" s + ) l + |> List.iter print_endline + +} diff --git a/ocaml/Symmetry.ml b/ocaml/Symmetry.ml index 5849e116..8647ae99 100644 --- a/ocaml/Symmetry.ml +++ b/ocaml/Symmetry.ml @@ -85,7 +85,7 @@ module Xyz = struct let of_string s = let flush state accu number = let n = - if (number = "") then 0 + if (number = "") then 1 else (Int.of_string number) in match state with diff --git a/ocaml/TaskServer.ml b/ocaml/TaskServer.ml index 6edc8122..abc2de1d 100644 --- a/ocaml/TaskServer.ml +++ b/ocaml/TaskServer.ml @@ -47,6 +47,14 @@ let debug str = let zmq_context = ZMQ.Context.create () +let () = + let nproc = + match Sys.getenv "OMP_NUM_THREADS" with + | Some m -> int_of_string m + | None -> 2 + in + ZMQ.Context.set_io_threads zmq_context nproc + let bind_socket ~socket_type ~socket ~port = let rec loop = function @@ -62,7 +70,15 @@ let bind_socket ~socket_type ~socket ~port = | Unix.Unix_error _ -> (Time.pause @@ Time.Span.of_float 1. ; loop (i-1) ) | other_exception -> raise other_exception in loop 60; - ZMQ.Socket.bind socket @@ Printf.sprintf "ipc:///tmp/qp_run:%d" port + let filename = + Printf.sprintf "/tmp/qp_run:%d" port + in + begin + match Sys.file_exists filename with + | `Yes -> Sys.remove filename + | _ -> () + end; + ZMQ.Socket.bind socket ("ipc://"^filename) let hostname = lazy ( @@ -99,7 +115,7 @@ let ip_address = lazy ( let reply_ok rep_socket = - Message.Ok_msg.create () + Message.Ok_msg.create |> Message.Ok_msg.to_string |> ZMQ.Socket.send rep_socket @@ -121,7 +137,7 @@ let stop ~port = ZMQ.Socket.set_linger_period req_socket 1_000_000; ZMQ.Socket.connect req_socket address; - Message.Terminate (Message.Terminate_msg.create ()) + Message.Terminate (Message.Terminate_msg.create) |> Message.to_string |> ZMQ.Socket.send req_socket ; @@ -289,9 +305,9 @@ let disconnect msg program_state rep_socket = let del_task msg program_state rep_socket = - let state, task_id = + let state, task_ids = msg.Message.DelTask_msg.state, - msg.Message.DelTask_msg.task_id + msg.Message.DelTask_msg.task_ids in let failure () = @@ -302,13 +318,14 @@ let del_task msg program_state rep_socket = let new_program_state = { program_state with - queue = Queuing_system.del_task ~task_id program_state.queue + queue = List.fold ~f:(fun queue task_id -> Queuing_system.del_task ~task_id queue) + ~init:program_state.queue task_ids } in let more = (Queuing_system.number_of_tasks new_program_state.queue > 0) in - Message.DelTaskReply (Message.DelTaskReply_msg.create ~task_id ~more) + Message.DelTaskReply (Message.DelTaskReply_msg.create ~task_ids ~more) |> Message.to_string |> ZMQ.Socket.send ~block:true rep_socket ; (** /!\ Has to be blocking *) new_program_state @@ -329,9 +346,9 @@ let del_task msg program_state rep_socket = let add_task msg program_state rep_socket = - let state, task = + let state, tasks = msg.Message.AddTask_msg.state, - msg.Message.AddTask_msg.task + msg.Message.AddTask_msg.tasks in let increment_progress_bar = function @@ -339,59 +356,17 @@ let add_task msg program_state rep_socket = | None -> None in - let rec add_task_triangle program_state imax = function - | 0 -> program_state - | i -> - let task = - Printf.sprintf "%d %d" i imax - in - let new_program_state = - { program_state with - queue = Queuing_system.add_task ~task program_state.queue ; - progress_bar = increment_progress_bar program_state.progress_bar ; - } - in - add_task_triangle new_program_state imax (i-1) - in - - let rec add_task_range program_state i = function - | j when (j < i) -> program_state - | j -> - let task = - Printf.sprintf "%d" j - in - let new_program_state = - { program_state with - queue = Queuing_system.add_task ~task program_state.queue ; - progress_bar = increment_progress_bar program_state.progress_bar ; - } - in - add_task_range new_program_state i (j-1) - in - - let new_program_state = function - | "triangle" :: i_str :: [] -> - let imax = - Int.of_string i_str - in - add_task_triangle program_state imax imax - | "range" :: i_str :: j_str :: [] -> - let i, j = - Int.of_string i_str, - Int.of_string j_str - in - add_task_range program_state i j - | _ -> - { program_state with - queue = Queuing_system.add_task ~task program_state.queue ; - progress_bar = increment_progress_bar program_state.progress_bar ; - } - in - let result = - String.split ~on:' ' task - |> List.filter ~f:(fun x -> x <> "") - |> new_program_state + let new_queue, new_bar = + List.fold ~f:(fun (queue, bar) task -> + Queuing_system.add_task ~task queue, + increment_progress_bar bar) + ~init:(program_state.queue, program_state.progress_bar) tasks + in + { program_state with + queue = new_queue; + progress_bar = new_bar + } in reply_ok rep_socket; result @@ -448,10 +423,10 @@ let get_task msg program_state rep_socket pair_socket = let task_done msg program_state rep_socket = - let state, client_id, task_id = + let state, client_id, task_ids = msg.Message.TaskDone_msg.state, msg.Message.TaskDone_msg.client_id, - msg.Message.TaskDone_msg.task_id + msg.Message.TaskDone_msg.task_ids in let increment_progress_bar = function @@ -464,10 +439,16 @@ let task_done msg program_state rep_socket = program_state and success () = + let new_queue, new_bar = + List.fold ~f:(fun (queue, bar) task_id -> + Queuing_system.end_task ~task_id ~client_id queue, + increment_progress_bar bar) + ~init:(program_state.queue, program_state.progress_bar) task_ids + in let result = { program_state with - queue = Queuing_system.end_task ~task_id ~client_id program_state.queue ; - progress_bar = increment_progress_bar program_state.progress_bar ; + queue = new_queue; + progress_bar = new_bar } in reply_ok rep_socket; diff --git a/ocaml/qp_create_ezfio_from_xyz.ml b/ocaml/qp_create_ezfio_from_xyz.ml index c79bf550..7c07ffe5 100644 --- a/ocaml/qp_create_ezfio_from_xyz.ml +++ b/ocaml/qp_create_ezfio_from_xyz.ml @@ -21,6 +21,9 @@ let spec = ~doc:" Compute AOs in the Cartesian basis set (6d, 10f, ...)" +> anon ("(xyz_file|zmt_file)" %: file ) +type element = +| Element of Element.t +| Int_elem of (Nucl_number.t * Element.t) (** Handle dummy atoms placed on bonds *) let dummy_centers ~threshold ~molecule ~nuclei = @@ -115,17 +118,14 @@ let run ?o b c d m p cart xyz_file = (* Open basis set channels *) let basis_channel element = let key = - Element.to_string element + match element with + | Element e -> Element.to_string e + | Int_elem (i,e) -> Printf.sprintf "%d,%s" (Nucl_number.to_int i) (Element.to_string e) in match Hashtbl.find basis_table key with | Some in_channel -> in_channel - | None -> - let msg = - Printf.sprintf "%s is not defined in basis %s.%!" - (Element.to_long_string element) b ; - in - failwith msg + | None -> raise Not_found in let temp_filename = @@ -189,12 +189,21 @@ let run ?o b c d m p cart xyz_file = | Some (key, basis) -> (*Aux basis *) begin let elem = - Element.of_string key + try + Element (Element.of_string key) + with Element.ElementError _ -> + let result = + match (String.split ~on:',' key) with + | i :: k :: [] -> (Nucl_number.of_int @@ int_of_string i, Element.of_string k) + | _ -> failwith "Expected format is int,Element:basis" + in Int_elem result and basis = String.lowercase basis in let key = - Element.to_string elem + match elem with + | Element e -> Element.to_string e + | Int_elem (i,e) -> Printf.sprintf "%d,%s" (Nucl_number.to_int i) (Element.to_string e) in let new_channel = fetch_channel basis @@ -202,7 +211,13 @@ let run ?o b c d m p cart xyz_file = begin match Hashtbl.add basis_table ~key:key ~data:new_channel with | `Ok -> () - | `Duplicate -> failwith ("Duplicate definition of basis for "^(Element.to_long_string elem)) + | `Duplicate -> + let e = + match elem with + | Element e -> e + | Int_elem (_,e) -> e + in + failwith ("Duplicate definition of basis for "^(Element.to_long_string e)) end end end; @@ -537,7 +552,20 @@ let run ?o b c d m p cart xyz_file = | Element.X -> Element.H | e -> e in - Basis.read_element (basis_channel x.Atom.element) i e + let key = + Int_elem (i,x.Atom.element) + in + try + Basis.read_element (basis_channel key) i e + with Not_found -> + let key = + Element x.Atom.element + in + try + Basis.read_element (basis_channel key) i e + with Not_found -> + failwith (Printf.sprintf "Basis not found for atom %d (%s)" (Nucl_number.to_int i) + (Element.to_string x.Atom.element) ) with | End_of_file -> failwith ("Element "^(Element.to_string x.Atom.element)^" not found in basis set.") @@ -647,6 +675,7 @@ atoms are taken from the same basis set, otherwise specific elements can be defined as follows: -b \"cc-pcvdz | H:cc-pvdz | C:6-31g\" + -b \"cc-pvtz | 1,H:sto-3g | 3,H:6-31g\" If a file with the same name as the basis set exists, this file will be read. Otherwise, the basis set is obtained from the database. diff --git a/ocaml/qptypes_generator.ml b/ocaml/qptypes_generator.ml index ee988ccb..160a07d0 100644 --- a/ocaml/qptypes_generator.ml +++ b/ocaml/qptypes_generator.ml @@ -42,8 +42,8 @@ let input_data = " * Det_number_max : int assert (x > 0) ; - if (x > 100000000) then - warning \"More than 100 million determinants\"; + if (x > 10000000000) then + warning \"More than 10 billion determinants\"; * States_number : int assert (x > 0) ; @@ -140,8 +140,8 @@ let input_ezfio = " * Det_number : int determinants_n_det - 1 : 100000000 - More than 100 million of determinants + 1 : 10000000000 + More than 10 billion of determinants " ;; diff --git a/plugins/All_singles/.gitignore b/plugins/All_singles/.gitignore deleted file mode 100644 index 7ac9fbf6..00000000 --- a/plugins/All_singles/.gitignore +++ /dev/null @@ -1,5 +0,0 @@ -IRPF90_temp/ -IRPF90_man/ -irpf90.make -irpf90_entities -tags \ No newline at end of file diff --git a/plugins/CAS_SD/.gitignore b/plugins/CAS_SD/.gitignore deleted file mode 100644 index 57b1926f..00000000 --- a/plugins/CAS_SD/.gitignore +++ /dev/null @@ -1,34 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -Davidson -Determinants -Electrons -Ezfio_files -Generators_CAS -Hartree_Fock -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MOGuess -MO_Basis -Makefile -Makefile.depend -Nuclei -Perturbation -Properties -Pseudo -Selectors_full -Utils -ZMQ -cas_s -cas_s_selected -cas_sd -cas_sd_selected -ezfio_interface.irp.f -irpf90.make -irpf90_entities -tags \ No newline at end of file diff --git a/plugins/CAS_SD_ZMQ/EZFIO.cfg b/plugins/CAS_SD_ZMQ/EZFIO.cfg index 7425c8ba..43905f9e 100644 --- a/plugins/CAS_SD_ZMQ/EZFIO.cfg +++ b/plugins/CAS_SD_ZMQ/EZFIO.cfg @@ -1,10 +1,15 @@ [energy] type: double precision -doc: "Calculated CAS-SD energy" +doc: Calculated CAS-SD energy interface: ezfio [energy_pt2] type: double precision -doc: "Calculated selected CAS-SD energy with PT2 correction" +doc: Calculated selected CAS-SD energy with PT2 correction interface: ezfio +[do_ddci] +type: logical +doc: If true, remove purely inactive double excitations +interface: ezfio,provider,ocaml +default: False diff --git a/plugins/CAS_SD_ZMQ/cassd_zmq.irp.f b/plugins/CAS_SD_ZMQ/cassd_zmq.irp.f index 881f74c3..5b364400 100644 --- a/plugins/CAS_SD_ZMQ/cassd_zmq.irp.f +++ b/plugins/CAS_SD_ZMQ/cassd_zmq.irp.f @@ -132,124 +132,3 @@ program fci_zmq call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1)) end - - - - -subroutine ZMQ_selection(N_in, pt2) - use f77_zmq - use selection_types - - implicit none - - character*(512) :: task - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - integer, intent(in) :: N_in - type(selection_buffer) :: b - integer :: i, N - integer, external :: omp_get_thread_num - double precision, intent(out) :: pt2(N_states) - - - if (.True.) then - PROVIDE pt2_e0_denominator - N = max(N_in,1) - provide nproc - call new_parallel_job(zmq_to_qp_run_socket,"selection") - call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator)) - call zmq_set_running(zmq_to_qp_run_socket) - call create_selection_buffer(N, N*2, b) - endif - - integer :: i_generator, i_generator_start, i_generator_max, step -! step = int(max(1.,10*elec_num/mo_tot_num) - - step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num )) - step = max(1,step) - do i= 1, N_det_generators,step - i_generator_start = i - i_generator_max = min(i+step-1,N_det_generators) - write(task,*) i_generator_start, i_generator_max, 1, N - call add_task_to_taskserver(zmq_to_qp_run_socket,task) - end do - - !$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1) - i = omp_get_thread_num() - if (i==0) then - call selection_collector(b, pt2) - else - call selection_slave_inproc(i) - endif - !$OMP END PARALLEL - call end_parallel_job(zmq_to_qp_run_socket, 'selection') - if (N_in > 0) then - call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN - call copy_H_apply_buffer_to_wf() - if (s2_eig) then - call make_s2_eigenfunction - endif - endif -end subroutine - - -subroutine selection_slave_inproc(i) - implicit none - integer, intent(in) :: i - - call run_selection_slave(1,i,pt2_e0_denominator) -end - -subroutine selection_collector(b, pt2) - use f77_zmq - use selection_types - use bitmasks - implicit none - - - type(selection_buffer), intent(inout) :: b - double precision, intent(out) :: pt2(N_states) - double precision :: pt2_mwen(N_states) - integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - - integer(ZMQ_PTR), external :: new_zmq_pull_socket - integer(ZMQ_PTR) :: zmq_socket_pull - - integer :: msg_size, rc, more - integer :: acc, i, j, robin, N, ntask - double precision, allocatable :: val(:) - integer(bit_kind), allocatable :: det(:,:,:) - integer, allocatable :: task_id(:) - integer :: done - real :: time, time0 - zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - zmq_socket_pull = new_zmq_pull_socket() - allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det)) - done = 0 - more = 1 - pt2(:) = 0d0 - call CPU_TIME(time0) - do while (more == 1) - call pull_selection_results(zmq_socket_pull, pt2_mwen, val(1), det(1,1,1), N, task_id, ntask) - pt2 += pt2_mwen - do i=1, N - call add_to_selection_buffer(b, det(1,1,i), val(i)) - end do - - do i=1, ntask - if(task_id(i) == 0) then - print *, "Error in collector" - endif - call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more) - end do - done += ntask - call CPU_TIME(time) -! print *, "DONE" , done, time - time0 - end do - - - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - call end_zmq_pull_socket(zmq_socket_pull) - call sort_selection_buffer(b) -end subroutine - diff --git a/plugins/CAS_SD_ZMQ/run_selection_slave.irp.f b/plugins/CAS_SD_ZMQ/run_selection_slave.irp.f index dfaee629..ff5dd509 100644 --- a/plugins/CAS_SD_ZMQ/run_selection_slave.irp.f +++ b/plugins/CAS_SD_ZMQ/run_selection_slave.irp.f @@ -41,8 +41,8 @@ subroutine run_selection_slave(thread,iproc,energy) if (done) then ctask = ctask - 1 else - integer :: i_generator, i_generator_start, i_generator_max, step, N - read (task,*) i_generator_start, i_generator_max, step, N + integer :: i_generator, N + read (task,*) i_generator, N if(buf%N == 0) then ! Only first time call create_selection_buffer(N, N*2, buf) @@ -50,11 +50,7 @@ subroutine run_selection_slave(thread,iproc,energy) else if(N /= buf%N) stop "N changed... wtf man??" end if - !print *, "psi_selectors_coef ", psi_selectors_coef(N_det_selectors-5:N_det_selectors, 1) - !call debug_det(psi_selectors(1,1,N_det_selectors), N_int) - do i_generator=i_generator_start,i_generator_max,step - call select_connected(i_generator,energy,pt2,buf) - enddo + call select_connected(i_generator,energy,pt2,buf) endif if(done .or. ctask == size(task_id)) then @@ -115,7 +111,7 @@ subroutine push_selection_results(zmq_socket_push, pt2, b, task_id, ntask) if(rc /= 4*ntask) stop "push" ! Activate is zmq_socket_push is a REQ -! rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0) + rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0) end subroutine @@ -149,7 +145,7 @@ subroutine pull_selection_results(zmq_socket_pull, pt2, val, det, N, task_id, nt if(rc /= 4*ntask) stop "pull" ! Activate is zmq_socket_pull is a REP -! rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0) + rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0) end subroutine diff --git a/plugins/CAS_SD_ZMQ/selection.irp.f b/plugins/CAS_SD_ZMQ/selection.irp.f index cca17d71..3692710d 100644 --- a/plugins/CAS_SD_ZMQ/selection.irp.f +++ b/plugins/CAS_SD_ZMQ/selection.irp.f @@ -112,7 +112,7 @@ double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2) if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1 get_phase_bi = res(iand(np,1_1)) -end function +end subroutine @@ -670,6 +670,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d if(banned(p1,p2)) cycle if(mat(1, p1, p2) == 0d0) cycle call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) + logical, external :: is_in_wavefunction if (do_ddci) then logical, external :: is_a_two_holes_two_particles diff --git a/plugins/CAS_SD_ZMQ/target_pt2_ratio_cassd.irp.f b/plugins/CAS_SD_ZMQ/target_pt2_ratio_cassd.irp.f new file mode 100644 index 00000000..cf934a46 --- /dev/null +++ b/plugins/CAS_SD_ZMQ/target_pt2_ratio_cassd.irp.f @@ -0,0 +1,109 @@ +program fci_zmq + implicit none + integer :: i,j,k + logical, external :: detEq + + double precision, allocatable :: pt2(:) + integer :: Nmin, Nmax + integer :: n_det_before, to_select + double precision :: threshold_davidson_in, ratio, E_ref + + double precision, allocatable :: psi_coef_ref(:,:) + integer(bit_kind), allocatable :: psi_det_ref(:,:,:) + + + allocate (pt2(N_states)) + + pt2 = 1.d0 + threshold_davidson_in = threshold_davidson + threshold_davidson = threshold_davidson_in * 100.d0 + SOFT_TOUCH threshold_davidson + + ! Stopping criterion is the PT2max + + double precision :: E_CI_before(N_states) + do while (dabs(pt2(1)) > pt2_max) + print *, 'N_det = ', N_det + print *, 'N_states = ', N_states + do k=1, N_states + print*,'State ',k + print *, 'PT2 = ', pt2(k) + print *, 'E = ', CI_energy(k) + print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k) + enddo + print *, '-----' + E_CI_before(1:N_states) = CI_energy(1:N_states) + call ezfio_set_cas_sd_zmq_energy(CI_energy(1)) + + n_det_before = N_det + to_select = N_det + to_select = max(64-to_select, to_select) + call ZMQ_selection(to_select, pt2) + + PROVIDE psi_coef + PROVIDE psi_det + PROVIDE psi_det_sorted + + call diagonalize_CI + call save_wavefunction + call ezfio_set_cas_sd_zmq_energy(CI_energy(1)) + enddo + + threshold_selectors = max(threshold_selectors,threshold_selectors_pt2) + threshold_generators = max(threshold_generators,threshold_generators_pt2) + threshold_davidson = threshold_davidson_in + TOUCH threshold_selectors threshold_generators threshold_davidson + call diagonalize_CI + call ZMQ_selection(0, pt2) + + E_ref = CI_energy(1) + pt2(1) + print *, 'Est FCI = ', E_ref + + Nmax = N_det + Nmin = 2 + allocate (psi_coef_ref(size(psi_coef_sorted,1),size(psi_coef_sorted,2))) + allocate (psi_det_ref(N_int,2,size(psi_det_sorted,3))) + psi_coef_ref = psi_coef_sorted + psi_det_ref = psi_det_sorted + psi_det = psi_det_sorted + psi_coef = psi_coef_sorted + TOUCH psi_coef psi_det + do while (Nmax-Nmin > 1) + psi_coef = psi_coef_ref + psi_det = psi_det_ref + TOUCH psi_det psi_coef + call diagonalize_CI + ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy) + if (ratio < var_pt2_ratio) then + Nmin = N_det + else + Nmax = N_det + psi_coef_ref = psi_coef + psi_det_ref = psi_det + TOUCH psi_det psi_coef + endif + N_det = Nmin + (Nmax-Nmin)/2 + print *, '-----' + print *, 'Det min, Det max: ', Nmin, Nmax + print *, 'Ratio : ', ratio, ' ~ ', var_pt2_ratio + print *, 'N_det = ', N_det + print *, 'E = ', CI_energy(1) + call save_wavefunction + enddo + call ZMQ_selection(0, pt2) + print *, '------' + print *, 'HF_energy = ', HF_energy + print *, 'Est FCI = ', E_ref + print *, 'E = ', CI_energy(1) + print *, 'PT2 = ', pt2(1) + print *, 'E+PT2 = ', CI_energy(1)+pt2(1) + + E_CI_before(1:N_states) = CI_energy(1:N_states) + call save_wavefunction + call ezfio_set_cas_sd_zmq_energy(CI_energy(1)) + call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1)) +end + + + + diff --git a/plugins/CID/.gitignore b/plugins/CID/.gitignore deleted file mode 100644 index 62ef7631..00000000 --- a/plugins/CID/.gitignore +++ /dev/null @@ -1,28 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -Determinants -Electrons -Ezfio_files -Hartree_Fock -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MOGuess -MO_Basis -Makefile -Makefile.depend -Nuclei -Pseudo -Selectors_full -SingleRefMethod -Utils -cid -cid_lapack -ezfio_interface.irp.f -irpf90.make -irpf90_entities -tags \ No newline at end of file diff --git a/plugins/CID_SC2_selected/.gitignore b/plugins/CID_SC2_selected/.gitignore deleted file mode 100644 index 5761c0d3..00000000 --- a/plugins/CID_SC2_selected/.gitignore +++ /dev/null @@ -1,31 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -CID -CID_selected -Determinants -Electrons -Ezfio_files -Hartree_Fock -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MOGuess -MO_Basis -Makefile -Makefile.depend -Nuclei -Perturbation -Properties -Pseudo -Selectors_full -SingleRefMethod -Utils -cid_sc2_selection -ezfio_interface.irp.f -irpf90.make -irpf90_entities -tags \ No newline at end of file diff --git a/plugins/CID_selected/.gitignore b/plugins/CID_selected/.gitignore deleted file mode 100644 index 0da32ffe..00000000 --- a/plugins/CID_selected/.gitignore +++ /dev/null @@ -1,30 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -CID -Determinants -Electrons -Ezfio_files -Hartree_Fock -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MOGuess -MO_Basis -Makefile -Makefile.depend -Nuclei -Perturbation -Properties -Pseudo -Selectors_full -SingleRefMethod -Utils -cid_selection -ezfio_interface.irp.f -irpf90.make -irpf90_entities -tags \ No newline at end of file diff --git a/plugins/CIS/.gitignore b/plugins/CIS/.gitignore deleted file mode 100644 index 9b9257d3..00000000 --- a/plugins/CIS/.gitignore +++ /dev/null @@ -1,28 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -Determinants -Electrons -Ezfio_files -Hartree_Fock -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MOGuess -MO_Basis -Makefile -Makefile.depend -Nuclei -Pseudo -Selectors_full -SingleRefMethod -Utils -cis -ezfio_interface.irp.f -irpf90.make -irpf90_entities -super_ci -tags \ No newline at end of file diff --git a/plugins/CISD/.gitignore b/plugins/CISD/.gitignore deleted file mode 100644 index 2630f994..00000000 --- a/plugins/CISD/.gitignore +++ /dev/null @@ -1,29 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -Determinants -Electrons -Ezfio_files -Hartree_Fock -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MOGuess -MO_Basis -Makefile -Makefile.depend -Nuclei -Pseudo -Selectors_full -SingleRefMethod -Utils -ZMQ -cisd -cisd_lapack -ezfio_interface.irp.f -irpf90.make -irpf90_entities -tags \ No newline at end of file diff --git a/plugins/CISD_SC2_selected/.gitignore b/plugins/CISD_SC2_selected/.gitignore deleted file mode 100644 index 2f0e8bdd..00000000 --- a/plugins/CISD_SC2_selected/.gitignore +++ /dev/null @@ -1,31 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -CISD -CISD_selected -Determinants -Electrons -Ezfio_files -Hartree_Fock -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MOGuess -MO_Basis -Makefile -Makefile.depend -Nuclei -Perturbation -Properties -Pseudo -Selectors_full -SingleRefMethod -Utils -cisd_sc2_selection -ezfio_interface.irp.f -irpf90.make -irpf90_entities -tags \ No newline at end of file diff --git a/plugins/CISD_selected/.gitignore b/plugins/CISD_selected/.gitignore deleted file mode 100644 index 6145158a..00000000 --- a/plugins/CISD_selected/.gitignore +++ /dev/null @@ -1,31 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -CISD -Determinants -Electrons -Ezfio_files -Hartree_Fock -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MOGuess -MO_Basis -Makefile -Makefile.depend -Nuclei -Perturbation -Properties -Pseudo -Selectors_full -SingleRefMethod -Utils -ZMQ -cisd_selection -ezfio_interface.irp.f -irpf90.make -irpf90_entities -tags \ No newline at end of file diff --git a/plugins/Casino/.gitignore b/plugins/Casino/.gitignore deleted file mode 100644 index 14f48469..00000000 --- a/plugins/Casino/.gitignore +++ /dev/null @@ -1,23 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -Determinants -Electrons -Ezfio_files -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MO_Basis -Makefile -Makefile.depend -Nuclei -Pseudo -Utils -ezfio_interface.irp.f -irpf90.make -irpf90_entities -save_for_casino -tags \ No newline at end of file diff --git a/plugins/Casino/save_for_casino.irp.f b/plugins/Casino/save_for_casino.irp.f index 35c0c3a7..5522e578 100644 --- a/plugins/Casino/save_for_casino.irp.f +++ b/plugins/Casino/save_for_casino.irp.f @@ -5,7 +5,7 @@ subroutine save_casino integer :: getUnitAndOpen, iunit integer, allocatable :: itmp(:) integer :: n_ao_new - real, allocatable :: rtmp(:) + double precision, allocatable :: rtmp(:) PROVIDE ezfio_filename iunit = getUnitAndOpen('gwfn.data','w') diff --git a/plugins/DDCI_selected/.gitignore b/plugins/DDCI_selected/.gitignore deleted file mode 100644 index d114cb7b..00000000 --- a/plugins/DDCI_selected/.gitignore +++ /dev/null @@ -1,29 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -Determinants -Electrons -Ezfio_files -Generators_CAS -Hartree_Fock -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MOGuess -MO_Basis -Makefile -Makefile.depend -Nuclei -Perturbation -Properties -Pseudo -Selectors_full -Utils -ddci -ezfio_interface.irp.f -irpf90.make -irpf90_entities -tags \ No newline at end of file diff --git a/plugins/DensityMatrix/.gitignore b/plugins/DensityMatrix/.gitignore deleted file mode 100644 index 955ad80c..00000000 --- a/plugins/DensityMatrix/.gitignore +++ /dev/null @@ -1,13 +0,0 @@ -# -# Do not modify this file. Add your ignored files to the gitignore -# (without the dot at the beginning) file. -# -IRPF90_temp -IRPF90_man -irpf90.make -tags -Makefile.depend -irpf90_entities -build.ninja -.ninja_log -.ninja_deps diff --git a/plugins/FCIdump/.gitignore b/plugins/FCIdump/.gitignore deleted file mode 100644 index ec4d9d34..00000000 --- a/plugins/FCIdump/.gitignore +++ /dev/null @@ -1,24 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -Determinants -Electrons -Ezfio_files -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MO_Basis -Makefile -Makefile.depend -Nuclei -Pseudo -Utils -ZMQ -ezfio_interface.irp.f -fcidump -irpf90.make -irpf90_entities -tags \ No newline at end of file diff --git a/plugins/Full_CI/.gitignore b/plugins/Full_CI/.gitignore deleted file mode 100644 index 70d637ea..00000000 --- a/plugins/Full_CI/.gitignore +++ /dev/null @@ -1,34 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -Davidson -Determinants -Electrons -Ezfio_files -Generators_full -Hartree_Fock -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MOGuess -MO_Basis -Makefile -Makefile.depend -Nuclei -Perturbation -Properties -Pseudo -Selectors_full -Utils -ZMQ -ezfio_interface.irp.f -full_ci -full_ci_no_skip -irpf90.make -irpf90_entities -tags -target_pt2 -var_pt2_ratio \ No newline at end of file diff --git a/plugins/Full_CI_ZMQ/.gitignore b/plugins/Full_CI_ZMQ/.gitignore deleted file mode 100644 index 7ac9fbf6..00000000 --- a/plugins/Full_CI_ZMQ/.gitignore +++ /dev/null @@ -1,5 +0,0 @@ -IRPF90_temp/ -IRPF90_man/ -irpf90.make -irpf90_entities -tags \ No newline at end of file diff --git a/plugins/Full_CI_ZMQ/energy.irp.f b/plugins/Full_CI_ZMQ/energy.irp.f index db1e7d1a..5f9baf46 100644 --- a/plugins/Full_CI_ZMQ/energy.irp.f +++ b/plugins/Full_CI_ZMQ/energy.irp.f @@ -1,11 +1,23 @@ +BEGIN_PROVIDER [ logical, initialize_pt2_E0_denominator ] + implicit none + BEGIN_DOC + ! If true, initialize pt2_E0_denominator + END_DOC + initialize_pt2_E0_denominator = .True. +END_PROVIDER + BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ] implicit none BEGIN_DOC ! E0 in the denominator of the PT2 END_DOC - pt2_E0_denominator(1:N_states) = CI_electronic_energy(1:N_states) + if (initialize_pt2_E0_denominator) then + pt2_E0_denominator(1:N_states) = psi_energy(1:N_states) ! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion ! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states) - call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator') + call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator') + else + pt2_E0_denominator = -huge(1.d0) + endif END_PROVIDER diff --git a/plugins/Full_CI_ZMQ/fci_zmq.irp.f b/plugins/Full_CI_ZMQ/fci_zmq.irp.f index ae0d7989..fcc38954 100644 --- a/plugins/Full_CI_ZMQ/fci_zmq.irp.f +++ b/plugins/Full_CI_ZMQ/fci_zmq.irp.f @@ -68,8 +68,8 @@ program fci_zmq call ezfio_set_full_ci_zmq_energy(CI_energy(1)) n_det_before = N_det - to_select = 2*N_det - to_select = max(64-to_select, to_select) + to_select = N_det + to_select = max(N_det, to_select) to_select = min(to_select, N_det_max-n_det_before) call ZMQ_selection(to_select, pt2) @@ -96,11 +96,17 @@ program fci_zmq if(do_pt2_end)then print*,'Last iteration only to compute the PT2' - threshold_selectors = max(threshold_selectors,threshold_selectors_pt2) - threshold_generators = max(threshold_generators,threshold_generators_pt2) - TOUCH threshold_selectors threshold_generators + !threshold_selectors = max(threshold_selectors,threshold_selectors_pt2) + !threshold_generators = max(threshold_generators,threshold_generators_pt2) + !TOUCH threshold_selectors threshold_generators + threshold_selectors = 1.d0 + threshold_generators = 1d0 E_CI_before(1:N_states) = CI_energy(1:N_states) - call ZMQ_selection(0, pt2) + double precision :: relative_error + relative_error=1.d-3 + pt2 = 0.d0 + call ZMQ_pt2(pt2,relative_error) + !call ZMQ_selection(0, pt2)! pour non-stochastic print *, 'Final step' print *, 'N_det = ', N_det print *, 'N_states = ', N_states @@ -119,122 +125,3 @@ program fci_zmq end - - -subroutine ZMQ_selection(N_in, pt2) - use f77_zmq - use selection_types - - implicit none - - character*(512) :: task - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - integer, intent(in) :: N_in - type(selection_buffer) :: b - integer :: i, N - integer, external :: omp_get_thread_num - double precision, intent(out) :: pt2(N_states) - - - if (.True.) then - PROVIDE pt2_e0_denominator - N = max(N_in,1) - provide nproc - call new_parallel_job(zmq_to_qp_run_socket,"selection") - call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator)) - call zmq_set_running(zmq_to_qp_run_socket) - call create_selection_buffer(N, N*2, b) - endif - - integer :: i_generator, i_generator_start, i_generator_max, step -! step = int(max(1.,10*elec_num/mo_tot_num) - - step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num )) - step = max(1,step) - do i= 1, N_det_generators,step - i_generator_start = i - i_generator_max = min(i+step-1,N_det_generators) - write(task,*) i_generator_start, i_generator_max, 1, N - call add_task_to_taskserver(zmq_to_qp_run_socket,task) - end do - - !$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1) - i = omp_get_thread_num() - if (i==0) then - call selection_collector(b, pt2) - else - call selection_slave_inproc(i) - endif - !$OMP END PARALLEL - call end_parallel_job(zmq_to_qp_run_socket, 'selection') - if (N_in > 0) then - call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN - call copy_H_apply_buffer_to_wf() - if (s2_eig) then - call make_s2_eigenfunction - endif - endif -end subroutine - - -subroutine selection_slave_inproc(i) - implicit none - integer, intent(in) :: i - - call run_selection_slave(1,i,pt2_e0_denominator) -end - -subroutine selection_collector(b, pt2) - use f77_zmq - use selection_types - use bitmasks - implicit none - - - type(selection_buffer), intent(inout) :: b - double precision, intent(out) :: pt2(N_states) - double precision :: pt2_mwen(N_states) - integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - - integer(ZMQ_PTR), external :: new_zmq_pull_socket - integer(ZMQ_PTR) :: zmq_socket_pull - - integer :: msg_size, rc, more - integer :: acc, i, j, robin, N, ntask - double precision, allocatable :: val(:) - integer(bit_kind), allocatable :: det(:,:,:) - integer, allocatable :: task_id(:) - integer :: done - real :: time, time0 - zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - zmq_socket_pull = new_zmq_pull_socket() - allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det)) - done = 0 - more = 1 - pt2(:) = 0d0 - call CPU_TIME(time0) - do while (more == 1) - call pull_selection_results(zmq_socket_pull, pt2_mwen, val(1), det(1,1,1), N, task_id, ntask) - pt2 += pt2_mwen - do i=1, N - call add_to_selection_buffer(b, det(1,1,i), val(i)) - end do - - do i=1, ntask - if(task_id(i) == 0) then - print *, "Error in collector" - endif - call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more) - end do - done += ntask - call CPU_TIME(time) -! print *, "DONE" , done, time - time0 - end do - - - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - call end_zmq_pull_socket(zmq_socket_pull) - call sort_selection_buffer(b) -end subroutine - diff --git a/plugins/Full_CI_ZMQ/pt2_slave.irp.f b/plugins/Full_CI_ZMQ/pt2_slave.irp.f new file mode 100644 index 00000000..c112e040 --- /dev/null +++ b/plugins/Full_CI_ZMQ/pt2_slave.irp.f @@ -0,0 +1,70 @@ +program pt2_slave + implicit none + BEGIN_DOC +! Helper program to compute the PT2 in distributed mode. + END_DOC + + read_wf = .False. + SOFT_TOUCH read_wf + call provide_everything + call switch_qp_run_to_master + call run_wf +end + +subroutine provide_everything + PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context +end + +subroutine run_wf + use f77_zmq + implicit none + + integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + double precision :: energy(N_states_diag) + character*(64) :: states(1) + integer :: rc, i + + call provide_everything + + zmq_context = f77_zmq_ctx_new () + states(1) = 'pt2' + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + do + + call wait_for_states(states,zmq_state,1) + + if(trim(zmq_state) == 'Stopped') then + + exit + + else if (trim(zmq_state) == 'pt2') then + + ! Selection + ! --------- + + print *, 'PT2' + call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states) + + !$OMP PARALLEL PRIVATE(i) + i = omp_get_thread_num() + call pt2_slave_tcp(i, energy) + !$OMP END PARALLEL + print *, 'PT2 done' + + endif + + end do +end + +subroutine pt2_slave_tcp(i,energy) + implicit none + double precision, intent(in) :: energy(N_states_diag) + integer, intent(in) :: i + logical :: lstop + lstop = .False. + call run_pt2_slave(0,i,energy,lstop) +end + diff --git a/plugins/Full_CI_ZMQ/pt2_stoch.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch.irp.f new file mode 100644 index 00000000..914e7138 --- /dev/null +++ b/plugins/Full_CI_ZMQ/pt2_stoch.irp.f @@ -0,0 +1,38 @@ +program pt2_stoch + implicit none + read_wf = .True. + SOFT_TOUCH read_wf + PROVIDE mo_bielec_integrals_in_map + call run +end + +subroutine run + implicit none + integer :: i,j,k + logical, external :: detEq + + double precision, allocatable :: pt2(:) + integer :: degree + integer :: n_det_before, to_select + double precision :: threshold_davidson_in + + double precision :: E_CI_before, relative_error + + allocate (pt2(N_states)) + pt2 = 0.d0 + + E_CI_before = pt2_E0_denominator(1) + nuclear_repulsion + threshold_selectors = 1.d0 + threshold_generators = 1d0 + relative_error = 1.d-3 + call ZMQ_pt2(pt2, relative_error) + print *, 'Final step' + print *, 'N_det = ', N_det + print *, 'PT2 = ', pt2 + print *, 'E = ', E_CI_before + print *, 'E+PT2 = ', E_CI_before+pt2 + print *, '-----' + call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before+pt2(1)) +end + + diff --git a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f index d78a9705..9a5f2fa8 100644 --- a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f +++ b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f @@ -217,7 +217,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su actually_computed(tbc(i)) = .false. end do - orgTBDcomb = Nabove(1) + orgTBDcomb = int(Nabove(1)) firstTBDcomb = 1 zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() @@ -264,7 +264,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su double precision :: E0, avg, eqt, prop call do_carlo(tbc, Ncomb+1-firstTBDcomb, comb(firstTBDcomb), pt2_detail, actually_computed, sumabove, sum2above, Nabove) - firstTBDcomb = Nabove(1) - orgTBDcomb + 1 + firstTBDcomb = int(Nabove(1)) - orgTBDcomb + 1 if(Nabove(1) < 2d0) cycle call get_first_tooth(actually_computed, tooth) diff --git a/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f b/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f new file mode 100644 index 00000000..5a246319 --- /dev/null +++ b/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f @@ -0,0 +1,172 @@ + +subroutine run_pt2_slave(thread,iproc,energy) + use f77_zmq + use selection_types + implicit none + + double precision, intent(in) :: energy(N_states_diag) + integer, intent(in) :: thread, iproc + integer :: rc, i + + integer :: worker_id, task_id(1), ctask, ltask + character*(512) :: task + + integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + + integer(ZMQ_PTR), external :: new_zmq_push_socket + integer(ZMQ_PTR) :: zmq_socket_push + + type(selection_buffer) :: buf, buf2 + logical :: done + + double precision :: pt2(N_states) + double precision,allocatable :: pt2_detail(:,:) + integer :: index + integer :: Nindex + + allocate(pt2_detail(N_states, N_det_generators)) + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + zmq_socket_push = new_zmq_push_socket(thread) + call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) + if(worker_id == -1) then + print *, "WORKER -1" + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + call end_zmq_push_socket(zmq_socket_push,thread) + return + end if + buf%N = 0 + ctask = 1 + Nindex=1 + pt2 = 0d0 + pt2_detail = 0d0 + do + call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task) + + done = task_id(ctask) == 0 + if (done) then + ctask = ctask - 1 + else + integer :: i_generator, i_i_generator, N, subset + read (task,*) subset, index + + !!!!! + N=1 + !!!!! + if(buf%N == 0) then + ! Only first time + call create_selection_buffer(N, N*2, buf) + call create_selection_buffer(N, N*3, buf2) + else + if(N /= buf%N) stop "N changed... wtf man??" + end if + do i_i_generator=1, Nindex + i_generator = index + call select_connected(i_generator,energy,pt2_detail(1, i_i_generator),buf,subset) + pt2(:) += pt2_detail(:, i_generator) + enddo + endif + + if(done .or. ctask == size(task_id)) then + if(buf%N == 0 .and. ctask > 0) stop "uninitialized selection_buffer" + do i=1, ctask + call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) + end do + if(ctask > 0) then + call push_pt2_results(zmq_socket_push, Nindex, index, pt2_detail, task_id(1), ctask) + do i=1,buf%cur + call add_to_selection_buffer(buf2, buf%det(1,1,i), buf%val(i)) + enddo + call sort_selection_buffer(buf2) + buf%mini = buf2%mini + pt2 = 0d0 + pt2_detail(:,:Nindex) = 0d0 + buf%cur = 0 + end if + ctask = 0 + end if + + if(done) exit + ctask = ctask + 1 + end do + call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) + call end_zmq_push_socket(zmq_socket_push,thread) +end subroutine + + +subroutine push_pt2_results(zmq_socket_push, N, index, pt2_detail, task_id, ntask) + use f77_zmq + use selection_types + implicit none + + integer(ZMQ_PTR), intent(in) :: zmq_socket_push + double precision, intent(in) :: pt2_detail(N_states, N_det_generators) + integer, intent(in) :: ntask, N, index, task_id(*) + integer :: rc + + + rc = f77_zmq_send( zmq_socket_push, N, 4, ZMQ_SNDMORE) + if(rc /= 4) stop "push" + + rc = f77_zmq_send( zmq_socket_push, index, 4, ZMQ_SNDMORE) + if(rc /= 4*N) stop "push" + + + rc = f77_zmq_send( zmq_socket_push, pt2_detail, 8*N_states*N, ZMQ_SNDMORE) + if(rc /= 8*N_states*N) stop "push" + + rc = f77_zmq_send( zmq_socket_push, ntask, 4, ZMQ_SNDMORE) + if(rc /= 4) stop "push" + + rc = f77_zmq_send( zmq_socket_push, task_id, ntask*4, 0) + if(rc /= 4*ntask) stop "push" + +! Activate is zmq_socket_push is a REQ + character*(2) :: ok + rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0) +end subroutine + + +subroutine pull_pt2_results(zmq_socket_pull, N, index, pt2_detail, task_id, ntask) + use f77_zmq + use selection_types + implicit none + integer(ZMQ_PTR), intent(in) :: zmq_socket_pull + double precision, intent(inout) :: pt2_detail(N_states, N_det_generators) + integer, intent(out) :: index + integer, intent(out) :: N, ntask, task_id(*) + integer :: rc, rn, i + + rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0) + if(rc /= 4) stop "pull" + + rc = f77_zmq_recv( zmq_socket_pull, index, 4, 0) + if(rc /= 4*N) stop "pull" + + rc = f77_zmq_recv( zmq_socket_pull, pt2_detail, N_states*8*N, 0) + if(rc /= 8*N_states*N) stop "pull" + + rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, 0) + if(rc /= 4) stop "pull" + + rc = f77_zmq_recv( zmq_socket_pull, task_id, ntask*4, 0) + if(rc /= 4*ntask) stop "pull" + +! Activate is zmq_socket_pull is a REP + rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0) + + do i=N+1,N_det_generators + pt2_detail(1:N_states,i) = 0.d0 + enddo +end subroutine + + +BEGIN_PROVIDER [ double precision, pt2_workload, (N_det_generators) ] + integer :: i + do i=1,N_det_generators + pt2_workload(i) = dfloat(N_det_generators - i + 1)**2 + end do + pt2_workload = pt2_workload / sum(pt2_workload) +END_PROVIDER + diff --git a/plugins/Full_CI_ZMQ/run_selection_slave.irp.f b/plugins/Full_CI_ZMQ/run_selection_slave.irp.f index 50e44901..bfc099e2 100644 --- a/plugins/Full_CI_ZMQ/run_selection_slave.irp.f +++ b/plugins/Full_CI_ZMQ/run_selection_slave.irp.f @@ -26,7 +26,6 @@ subroutine run_selection_slave(thread,iproc,energy) call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) if(worker_id == -1) then print *, "WORKER -1" - !call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_push_socket(zmq_socket_push,thread) return @@ -41,8 +40,8 @@ subroutine run_selection_slave(thread,iproc,energy) if (done) then ctask = ctask - 1 else - integer :: i_generator, i_generator_start, i_generator_max, step, N - read (task,*) i_generator_start, i_generator_max, step, N + integer :: i_generator, N + read(task,*) i_generator, N if(buf%N == 0) then ! Only first time call create_selection_buffer(N, N*2, buf) @@ -50,11 +49,7 @@ subroutine run_selection_slave(thread,iproc,energy) else if(N /= buf%N) stop "N changed... wtf man??" end if - !print *, "psi_selectors_coef ", psi_selectors_coef(N_det_selectors-5:N_det_selectors, 1) - !call debug_det(psi_selectors(1,1,N_det_selectors), N_int) - do i_generator=i_generator_start,i_generator_max,step - call select_connected(i_generator,energy,pt2,buf) - enddo + call select_connected(i_generator,energy,pt2,buf,0) endif if(done .or. ctask == size(task_id)) then @@ -117,7 +112,7 @@ subroutine push_selection_results(zmq_socket_push, pt2, b, task_id, ntask) if(rc /= 4*ntask) stop "push" ! Activate is zmq_socket_push is a REQ -! rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0) + rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0) end subroutine @@ -151,7 +146,7 @@ subroutine pull_selection_results(zmq_socket_pull, pt2, val, det, N, task_id, nt if(rc /= 4*ntask) stop "pull" ! Activate is zmq_socket_pull is a REP -! rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0) + rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0) end subroutine diff --git a/plugins/Full_CI_ZMQ/selection.irp.f b/plugins/Full_CI_ZMQ/selection.irp.f index 6cd0cbe2..c277cf58 100644 --- a/plugins/Full_CI_ZMQ/selection.irp.f +++ b/plugins/Full_CI_ZMQ/selection.irp.f @@ -1,1202 +1,1110 @@ -use bitmasks - - -double precision function integral8(i,j,k,l) - implicit none - - integer, intent(in) :: i,j,k,l - double precision, external :: get_mo_bielec_integral - integer :: ii - ii = l-mo_integrals_cache_min - ii = ior(ii, k-mo_integrals_cache_min) - ii = ior(ii, j-mo_integrals_cache_min) - ii = ior(ii, i-mo_integrals_cache_min) - if (iand(ii, -64) /= 0) then - integral8 = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) - else - ii = l-mo_integrals_cache_min - ii = ior( ishft(ii,6), k-mo_integrals_cache_min) - ii = ior( ishft(ii,6), j-mo_integrals_cache_min) - ii = ior( ishft(ii,6), i-mo_integrals_cache_min) - integral8 = mo_integrals_cache(ii) - endif -end function - - -BEGIN_PROVIDER [ integer(1), psi_phasemask, (N_int*bit_kind_size, 2, N_det)] - use bitmasks - implicit none - - integer :: i - do i=1, N_det - call get_mask_phase(psi_det_sorted(1,1,i), psi_phasemask(1,1,i)) - end do -END_PROVIDER - - -subroutine assert(cond, msg) - character(*), intent(in) :: msg - logical, intent(in) :: cond - - if(.not. cond) then - print *, "assert fail: "//msg - stop - end if -end subroutine - - -subroutine get_mask_phase(det, phasemask) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: det(N_int, 2) - integer(1), intent(out) :: phasemask(N_int*bit_kind_size, 2) - integer :: s, ni, i - logical :: change - - phasemask = 0_1 - do s=1,2 - change = .false. - do ni=1,N_int - do i=0,bit_kind_size-1 - if(BTEST(det(ni, s), i)) change = .not. change - if(change) phasemask((ni-1)*bit_kind_size + i + 1, s) = 1_1 - end do - end do - end do -end subroutine - - -subroutine select_connected(i_generator,E0,pt2,b) - use bitmasks - use selection_types - implicit none - integer, intent(in) :: i_generator - type(selection_buffer), intent(inout) :: b - double precision, intent(inout) :: pt2(N_states) - integer :: k,l - double precision, intent(in) :: E0(N_states) - - integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2) - double precision :: fock_diag_tmp(2,mo_tot_num+1) - - call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int) - - do l=1,N_generators_bitmask - do k=1,N_int - hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator)) - hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator)) - particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) ) - particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) ) - - enddo - call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b) - call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b) - enddo -end subroutine - - -double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2) - use bitmasks - implicit none - - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - integer, intent(in) :: s1, s2, h1, h2, p1, p2 - logical :: change - integer(1) :: np - double precision, parameter :: res(0:1) = (/1d0, -1d0/) - - np = phasemask(h1,s1) + phasemask(p1,s1) + phasemask(h2,s2) + phasemask(p2,s2) - if(p1 < h1) np = np + 1_1 - if(p2 < h2) np = np + 1_1 - - if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1_1 - get_phase_bi = res(iand(np,1_1)) -end function - - - -! Selection single -! ---------------- - -subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) - use bitmasks - use selection_types - implicit none - BEGIN_DOC -! Select determinants connected to i_det by H - END_DOC - integer, intent(in) :: i_gen - integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) - double precision, intent(in) :: fock_diag_tmp(mo_tot_num) - double precision, intent(in) :: E0(N_states) - double precision, intent(inout) :: pt2(N_states) - type(selection_buffer), intent(inout) :: buf - - double precision :: vect(N_states, mo_tot_num) - logical :: bannedOrb(mo_tot_num) - integer :: i, j, k - integer :: h1,h2,s1,s2,i1,i2,ib,sp - integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2) - logical :: fullMatch, ok - - - do k=1,N_int - hole (k,1) = iand(psi_det_generators(k,1,i_gen), hole_mask(k,1)) - hole (k,2) = iand(psi_det_generators(k,2,i_gen), hole_mask(k,2)) - particle(k,1) = iand(not(psi_det_generators(k,1,i_gen)), particle_mask(k,1)) - particle(k,2) = iand(not(psi_det_generators(k,2,i_gen)), particle_mask(k,2)) - enddo - - ! Create lists of holes and particles - ! ----------------------------------- - - integer :: N_holes(2), N_particles(2) - integer :: hole_list(N_int*bit_kind_size,2) - integer :: particle_list(N_int*bit_kind_size,2) - - call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) - call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) - - do sp=1,2 - do i=1, N_holes(sp) - h1 = hole_list(i,sp) - call apply_hole(psi_det_generators(1,1,i_gen), sp, h1, mask, ok, N_int) - bannedOrb = .true. - do j=1,N_particles(sp) - bannedOrb(particle_list(j, sp)) = .false. - end do - call spot_hasBeen(mask, sp, psi_det_sorted, i_gen, N_det, bannedOrb, fullMatch) - if(fullMatch) cycle - vect = 0d0 - call splash_p(mask, sp, psi_selectors(1,1,i_gen), psi_phasemask(1,1,i_gen), psi_selectors_coef_transp(1,i_gen), N_det_selectors - i_gen + 1, bannedOrb, vect) - call fill_buffer_single(i_gen, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf) - end do - enddo -end subroutine - - -subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf) - use bitmasks - use selection_types - implicit none - - integer, intent(in) :: i_generator, sp, h1 - double precision, intent(in) :: vect(N_states, mo_tot_num) - logical, intent(in) :: bannedOrb(mo_tot_num) - double precision, intent(in) :: fock_diag_tmp(mo_tot_num) - double precision, intent(in) :: E0(N_states) - double precision, intent(inout) :: pt2(N_states) - type(selection_buffer), intent(inout) :: buf - logical :: ok - integer :: s1, s2, p1, p2, ib, istate - integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) - double precision :: e_pert, delta_E, val, Hii, max_e_pert, tmp - double precision, external :: diag_H_mat_elem_fock - - - call apply_hole(psi_det_generators(1,1,i_generator), sp, h1, mask, ok, N_int) - - do p1=1,mo_tot_num - if(bannedOrb(p1)) cycle - if(vect(1, p1) == 0d0) cycle - call apply_particle(mask, sp, p1, det, ok, N_int) - - - Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) - max_e_pert = 0d0 - - do istate=1,N_states - val = vect(istate, p1) + vect(istate, p1) - delta_E = E0(istate) - Hii - tmp = dsqrt(delta_E * delta_E + val * val) - if (delta_E < 0.d0) then - tmp = -tmp - endif - e_pert = 0.5d0 * ( tmp - delta_E) - pt2(istate) += e_pert - if(dabs(e_pert) > dabs(max_e_pert)) max_e_pert = e_pert - end do - - if(dabs(max_e_pert) > buf%mini) call add_to_selection_buffer(buf, det, max_e_pert) - end do -end subroutine - - -subroutine splash_p(mask, sp, det, phasemask, coefs, N_sel, bannedOrb, vect) - use bitmasks - implicit none - - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int,2,N_sel) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2, N_sel) - double precision, intent(in) :: coefs(N_states, N_sel) - integer, intent(in) :: sp, N_sel - logical, intent(inout) :: bannedOrb(mo_tot_num) - double precision, intent(inout) :: vect(N_states, mo_tot_num) - - integer :: i, j, h(0:2,2), p(0:3,2), nt - integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) - - do i=1,N_int - negMask(i,1) = not(mask(i,1)) - negMask(i,2) = not(mask(i,2)) - end do - - do i=1, N_sel - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt > 3) cycle - - do j=1,N_int - perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) - perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) - end do - - call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int) - call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int) - - call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int) - call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int) - - if(nt == 3) then - call get_m2(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) - else if(nt == 2) then - call get_m1(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) - else - call get_m0(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i)) - end if - end do -end subroutine - - -subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: vect(N_states, mo_tot_num) - integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) - integer :: i, j, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti - double precision :: hij - double precision, external :: get_phase_bi, integral8 - - integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) - integer, parameter :: turn2(2) = (/2,1/) - - if(h(0,sp) == 2) then - h1 = h(1, sp) - h2 = h(2, sp) - do i=1,3 - puti = p(i, sp) - if(bannedOrb(puti)) cycle - p1 = p(turn3_2(1,i), sp) - p2 = p(turn3_2(2,i), sp) - hij = integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2) - hij *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2) - vect(:, puti) += hij * coefs - end do - else if(h(0,sp) == 1) then - sfix = turn2(sp) - hfix = h(1,sfix) - pfix = p(1,sfix) - hmob = h(1,sp) - do j=1,2 - puti = p(j, sp) - if(bannedOrb(puti)) cycle - pmob = p(turn2(j), sp) - hij = integral8(pfix, pmob, hfix, hmob) - hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix) - vect(:, puti) += hij * coefs - end do - else - puti = p(1,sp) - if(.not. bannedOrb(puti)) then - sfix = turn2(sp) - p1 = p(1,sfix) - p2 = p(2,sfix) - h1 = h(1,sfix) - h2 = h(2,sfix) - hij = (integral8(p1,p2,h1,h2) - integral8(p2,p1,h1,h2)) - hij *= get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2) - vect(:, puti) += hij * coefs - end if - end if -end subroutine - - - -subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: vect(N_states, mo_tot_num) - integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) - integer :: i, hole, p1, p2, sh - logical :: ok, lbanned(mo_tot_num) - integer(bit_kind) :: det(N_int, 2) - double precision :: hij - double precision, external :: get_phase_bi, integral8 - - lbanned = bannedOrb - sh = 1 - if(h(0,2) == 1) sh = 2 - hole = h(1, sh) - lbanned(p(1,sp)) = .true. - if(p(0,sp) == 2) lbanned(p(2,sp)) = .true. - !print *, "SPm1", sp, sh - - p1 = p(1, sp) - - if(sp == sh) then - p2 = p(2, sp) - lbanned(p2) = .true. - - do i=1,hole-1 - if(lbanned(i)) cycle - hij = (integral8(p1, p2, i, hole) - integral8(p2, p1, i, hole)) - hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2) - vect(:,i) += hij * coefs - end do - do i=hole+1,mo_tot_num - if(lbanned(i)) cycle - hij = (integral8(p1, p2, hole, i) - integral8(p2, p1, hole, i)) - hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2) - vect(:,i) += hij * coefs - end do - - call apply_particle(mask, sp, p2, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - vect(:, p2) += hij * coefs - else - p2 = p(1, sh) - do i=1,mo_tot_num - if(lbanned(i)) cycle - hij = integral8(p1, p2, i, hole) - hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2) - vect(:,i) += hij * coefs - end do - end if - - call apply_particle(mask, sp, p1, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - vect(:, p1) += hij * coefs -end subroutine - - -subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: vect(N_states, mo_tot_num) - integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) - integer :: i - logical :: ok, lbanned(mo_tot_num) - integer(bit_kind) :: det(N_int, 2) - double precision :: hij - - lbanned = bannedOrb - lbanned(p(1,sp)) = .true. - do i=1,mo_tot_num - if(lbanned(i)) cycle - call apply_particle(mask, sp, i, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - vect(:, i) += hij * coefs - end do -end subroutine - - -subroutine spot_hasBeen(mask, sp, det, i_gen, N, banned, fullMatch) - use bitmasks - implicit none - - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) - integer, intent(in) :: i_gen, N, sp - logical, intent(inout) :: banned(mo_tot_num) - logical, intent(out) :: fullMatch - - - integer :: i, j, na, nb, list(3), nt - integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) - - fullMatch = .false. - - do i=1,N_int - negMask(i,1) = not(mask(i,1)) - negMask(i,2) = not(mask(i,2)) - end do - - genl : do i=1, N - nt = 0 - - do j=1, N_int - myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) - myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) - nt += popcnt(myMask(j, 1)) + popcnt(myMask(j, 2)) - end do - - if(nt > 3) cycle - - if(nt <= 2 .and. i < i_gen) then - fullMatch = .true. - return - end if - - call bitstring_to_list(myMask(1,sp), list(1), na, N_int) - - if(nt == 3 .and. i < i_gen) then - do j=1,na - banned(list(j)) = .true. - end do - else if(nt == 1 .and. na == 1) then - banned(list(1)) = .true. - end if - end do genl -end subroutine - - - - -! Selection double -! ---------------- - -subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) - use bitmasks - use selection_types - implicit none - - integer, intent(in) :: i_generator - integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) - double precision, intent(in) :: fock_diag_tmp(mo_tot_num) - double precision, intent(in) :: E0(N_states) - double precision, intent(inout) :: pt2(N_states) - type(selection_buffer), intent(inout) :: buf - - double precision :: mat(N_states, mo_tot_num, mo_tot_num) - integer :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii - integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2), pmask(N_int, 2) - logical :: fullMatch, ok - - integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2) - integer,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:) - integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :) - - allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det)) - allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), interesting(0:N_det_selectors), fullinteresting(0:N_det)) - - do k=1,N_int - hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1)) - hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2)) - particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1)) - particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2)) - enddo - - integer :: N_holes(2), N_particles(2) - integer :: hole_list(N_int*bit_kind_size,2) - integer :: particle_list(N_int*bit_kind_size,2) - - call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) - call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) - - - preinteresting(0) = 0 - prefullinteresting(0) = 0 - - do i=1,N_int - negMask(i,1) = not(psi_det_generators(i,1,i_generator)) - negMask(i,2) = not(psi_det_generators(i,2,i_generator)) - end do - - do i=1,N_det - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt <= 4) then - if(i <= N_det_selectors) then - preinteresting(0) += 1 - preinteresting(preinteresting(0)) = i - else if(nt <= 2) then - prefullinteresting(0) += 1 - prefullinteresting(prefullinteresting(0)) = i - end if - end if - end do - - - do s1=1,2 - do i1=N_holes(s1),1,-1 ! Generate low excitations first - h1 = hole_list(i1,s1) - call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int) - - do i=1,N_int - negMask(i,1) = not(pmask(i,1)) - negMask(i,2) = not(pmask(i,2)) - end do - - interesting(0) = 0 - fullinteresting(0) = 0 - - do ii=1,preinteresting(0) - i = preinteresting(ii) - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt <= 4) then - interesting(0) += 1 - interesting(interesting(0)) = i - minilist(:,:,interesting(0)) = psi_det_sorted(:,:,i) - if(nt <= 2) then - fullinteresting(0) += 1 - fullinteresting(fullinteresting(0)) = i - fullminilist(:,:,fullinteresting(0)) = psi_det_sorted(:,:,i) - end if - end if - end do - - do ii=1,prefullinteresting(0) - i = prefullinteresting(ii) - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt <= 2) then - fullinteresting(0) += 1 - fullinteresting(fullinteresting(0)) = i - fullminilist(:,:,fullinteresting(0)) = psi_det_sorted(:,:,i) - end if - end do - - do s2=s1,2 - sp = s1 - if(s1 /= s2) sp = 3 - - ib = 1 - if(s1 == s2) ib = i1+1 - do i2=N_holes(s2),ib,-1 ! Generate low excitations first - - h2 = hole_list(i2,s2) - call apply_hole(pmask, s2,h2, mask, ok, N_int) - - logical :: banned(mo_tot_num, mo_tot_num,2) - logical :: bannedOrb(mo_tot_num, 2) - - banned = .false. - - call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) - - if(fullMatch) cycle - - bannedOrb(1:mo_tot_num, 1:2) = .true. - do s3=1,2 - do i=1,N_particles(s3) - bannedOrb(particle_list(i,s3), s3) = .false. - enddo - enddo - - mat = 0d0 - call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting) - call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) - enddo - enddo - enddo - enddo -end subroutine - - -subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) - use bitmasks - use selection_types - implicit none - - integer, intent(in) :: i_generator, sp, h1, h2 - double precision, intent(in) :: mat(N_states, mo_tot_num, mo_tot_num) - logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num) - double precision, intent(in) :: fock_diag_tmp(mo_tot_num) - double precision, intent(in) :: E0(N_states) - double precision, intent(inout) :: pt2(N_states) - type(selection_buffer), intent(inout) :: buf - logical :: ok - integer :: s1, s2, p1, p2, ib, j, istate - integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) - double precision :: e_pert, delta_E, val, Hii, max_e_pert,tmp - double precision, external :: diag_H_mat_elem_fock - - logical, external :: detEq - - - if(sp == 3) then - s1 = 1 - s2 = 2 - else - s1 = sp - s2 = sp - end if - - call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int) - - do p1=1,mo_tot_num - if(bannedOrb(p1, s1)) cycle - ib = 1 - if(sp /= 3) ib = p1+1 - do p2=ib,mo_tot_num - if(bannedOrb(p2, s2)) cycle - if(banned(p1,p2)) cycle - if(mat(1, p1, p2) == 0d0) cycle - call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) - - - Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) - max_e_pert = 0d0 - - do istate=1,N_states - delta_E = E0(istate) - Hii - val = mat(istate, p1, p2) + mat(istate, p1, p2) - tmp = dsqrt(delta_E * delta_E + val * val) - if (delta_E < 0.d0) then - tmp = -tmp - endif - e_pert = 0.5d0 * ( tmp - delta_E) - pt2(istate) = pt2(istate) + e_pert - max_e_pert = min(e_pert,max_e_pert) - end do - - if(dabs(max_e_pert) > buf%mini) then - call add_to_selection_buffer(buf, det, max_e_pert) - end if - end do - end do -end subroutine - - -subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting) - use bitmasks - implicit none - - integer, intent(in) :: interesting(0:N_sel) - - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel) - integer, intent(in) :: sp, i_gen, N_sel - logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2) - double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) - - integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt - integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) -! logical :: bandon -! -! bandon = .false. - mat = 0d0 - - do i=1,N_int - negMask(i,1) = not(mask(i,1)) - negMask(i,2) = not(mask(i,2)) - end do - - do i=1, N_sel ! interesting(0) - !i = interesting(ii) - - nt = 0 - do j=1,N_int - mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) - mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) - nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) - end do - - if(nt > 4) cycle - - do j=1,N_int - perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) - perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) - end do - - call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int) - call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int) - - call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int) - call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int) - - if(interesting(i) < i_gen) then - if(nt == 4) call past_d2(banned, p, sp) - if(nt == 3) call past_d1(bannedOrb, p) - else - if(interesting(i) == i_gen) then -! bandon = .true. - if(sp == 3) then - banned(:,:,2) = transpose(banned(:,:,1)) - else - do k=1,mo_tot_num - do l=k+1,mo_tot_num - banned(l,k,1) = banned(k,l,1) - end do - end do - end if - end if - if(nt == 4) then - call get_d2(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) - else if(nt == 3) then - call get_d1(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) - else - call get_d0(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) - end if - end if - end do -end subroutine - - -subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) - integer, intent(in) :: h(0:2,2), p(0:4,2), sp - - double precision, external :: get_phase_bi, integral8 - - integer :: i, j, tip, ma, mi, puti, putj - integer :: h1, h2, p1, p2, i1, i2 - double precision :: hij, phase - - integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/)) - integer, parameter :: turn2(2) = (/2, 1/) - integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) - - integer :: bant - bant = 1 - - tip = p(0,1) * p(0,2) - - ma = sp - if(p(0,1) > p(0,2)) ma = 1 - if(p(0,1) < p(0,2)) ma = 2 - mi = mod(ma, 2) + 1 - - if(sp == 3) then - if(ma == 2) bant = 2 - - if(tip == 3) then - puti = p(1, mi) - do i = 1, 3 - putj = p(i, ma) - if(banned(putj,puti,bant)) cycle - i1 = turn3(1,i) - i2 = turn3(2,i) - p1 = p(i1, ma) - p2 = p(i2, ma) - h1 = h(1, ma) - h2 = h(2, ma) - - hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) - if(ma == 1) then - mat(:, putj, puti) += coefs * hij - else - mat(:, puti, putj) += coefs * hij - end if - end do - else - do i = 1,2 - do j = 1,2 - puti = p(i, 1) - putj = p(j, 2) - - if(banned(puti,putj,bant)) cycle - p1 = p(turn2(i), 1) - p2 = p(turn2(j), 2) - h1 = h(1,1) - h2 = h(1,2) - - hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) - mat(:, puti, putj) += coefs * hij - end do - end do - end if - - else - if(tip == 0) then - h1 = h(1, ma) - h2 = h(2, ma) - do i=1,3 - puti = p(i, ma) - do j=i+1,4 - putj = p(j, ma) - if(banned(puti,putj,1)) cycle - - i1 = turn2d(1, i, j) - i2 = turn2d(2, i, j) - p1 = p(i1, ma) - p2 = p(i2, ma) - hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) - mat(:, puti, putj) += coefs * hij - end do - end do - else if(tip == 3) then - h1 = h(1, mi) - h2 = h(1, ma) - p1 = p(1, mi) - do i=1,3 - puti = p(turn3(1,i), ma) - putj = p(turn3(2,i), ma) - if(banned(puti,putj,1)) cycle - p2 = p(i, ma) - - hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2) - mat(:, min(puti, putj), max(puti, putj)) += coefs * hij - end do - else ! tip == 4 - puti = p(1, sp) - putj = p(2, sp) - if(.not. banned(puti,putj,1)) then - p1 = p(1, mi) - p2 = p(2, mi) - h1 = h(1, mi) - h2 = h(2, mi) - hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2) - mat(:, puti, putj) += coefs * hij - end if - end if - end if -end subroutine - - -subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) - integer(1),intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) - integer(bit_kind) :: det(N_int, 2) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) - double precision :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num) - double precision, external :: get_phase_bi, integral8 - - logical :: lbanned(mo_tot_num, 2), ok - integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, hfix, pfix, h1, h2, p1, p2, ib - - integer, intent(in) :: h(0:2,2), p(0:4,2), sp - - integer, parameter :: turn2(2) = (/2,1/) - integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) - - integer :: bant - - - lbanned = bannedOrb - - do i=1, p(0,1) - lbanned(p(i,1), 1) = .true. - end do - do i=1, p(0,2) - lbanned(p(i,2), 2) = .true. - end do - - ma = 1 - if(p(0,2) >= 2) ma = 2 - mi = turn2(ma) - - bant = 1 - - if(sp == 3) then - !move MA - if(ma == 2) bant = 2 - puti = p(1,mi) - hfix = h(1,ma) - p1 = p(1,ma) - p2 = p(2,ma) - if(.not. bannedOrb(puti, mi)) then - tmp_row = 0d0 - do putj=1, hfix-1 - if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle - hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) - tmp_row(1:N_states,putj) += hij * coefs(1:N_states) - end do - do putj=hfix+1, mo_tot_num - if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle - hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) - tmp_row(1:N_states,putj) += hij * coefs(1:N_states) - end do - - if(ma == 1) then - mat(1:N_states,1:mo_tot_num,puti) += tmp_row(1:N_states,1:mo_tot_num) - else - mat(1:N_states,puti,1:mo_tot_num) += tmp_row(1:N_states,1:mo_tot_num) - end if - end if - - !MOVE MI - pfix = p(1,mi) - tmp_row = 0d0 - tmp_row2 = 0d0 - do puti=1,mo_tot_num - if(lbanned(puti,mi)) cycle - !p1 fixed - putj = p1 - if(.not. banned(putj,puti,bant)) then - hij = integral8(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix) - tmp_row(:,puti) += hij * coefs - end if - - putj = p2 - if(.not. banned(putj,puti,bant)) then - hij = integral8(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix) - tmp_row2(:,puti) += hij * coefs - end if - end do - - if(mi == 1) then - mat(:,:,p1) += tmp_row(:,:) - mat(:,:,p2) += tmp_row2(:,:) - else - mat(:,p1,:) += tmp_row(:,:) - mat(:,p2,:) += tmp_row2(:,:) - end if - else - if(p(0,ma) == 3) then - do i=1,3 - hfix = h(1,ma) - puti = p(i, ma) - p1 = p(turn3(1,i), ma) - p2 = p(turn3(2,i), ma) - tmp_row = 0d0 - do putj=1,hfix-1 - if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle - hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) - tmp_row(:,putj) += hij * coefs - end do - do putj=hfix+1,mo_tot_num - if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle - hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) - tmp_row(:,putj) += hij * coefs - end do - - mat(:, :puti-1, puti) += tmp_row(:,:puti-1) - mat(:, puti, puti:) += tmp_row(:,puti:) - end do - else - hfix = h(1,mi) - pfix = p(1,mi) - p1 = p(1,ma) - p2 = p(2,ma) - tmp_row = 0d0 - tmp_row2 = 0d0 - do puti=1,mo_tot_num - if(lbanned(puti,ma)) cycle - putj = p2 - if(.not. banned(puti,putj,1)) then - hij = integral8(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1) - tmp_row(:,puti) += hij * coefs - end if - - putj = p1 - if(.not. banned(puti,putj,1)) then - hij = integral8(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2) - tmp_row2(:,puti) += hij * coefs - end if - end do - mat(:,:p2-1,p2) += tmp_row(:,:p2-1) - mat(:,p2,p2:) += tmp_row(:,p2:) - mat(:,:p1-1,p1) += tmp_row2(:,:p1-1) - mat(:,p1,p1:) += tmp_row2(:,p1:) - end if - end if - - !! MONO - if(sp == 3) then - s1 = 1 - s2 = 2 - else - s1 = sp - s2 = sp - end if - - do i1=1,p(0,s1) - ib = 1 - if(s1 == s2) ib = i1+1 - do i2=ib,p(0,s2) - p1 = p(i1,s1) - p2 = p(i2,s2) - if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle - call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - mat(:, p1, p2) += coefs * hij - end do - end do -end subroutine - - - - -subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) - integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2) - logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) - integer(bit_kind) :: det(N_int, 2) - double precision, intent(in) :: coefs(N_states) - double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) - integer, intent(in) :: h(0:2,2), p(0:4,2), sp - - integer :: i, j, s, h1, h2, p1, p2, puti, putj - double precision :: hij, phase - double precision, external :: get_phase_bi, integral8 - logical :: ok - - integer :: bant - bant = 1 - - - if(sp == 3) then ! AB - h1 = p(1,1) - h2 = p(1,2) - do p1=1, mo_tot_num - if(bannedOrb(p1, 1)) cycle - do p2=1, mo_tot_num - if(bannedOrb(p2,2)) cycle - if(banned(p1, p2, bant)) cycle ! rentable? - if(p1 == h1 .or. p2 == h2) then - call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - else - hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) - phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) - end if - mat(:, p1, p2) += coefs(:) * hij - end do - end do - else ! AA BB - p1 = p(1,sp) - p2 = p(2,sp) - do puti=1, mo_tot_num - if(bannedOrb(puti, sp)) cycle - do putj=puti+1, mo_tot_num - if(bannedOrb(putj, sp)) cycle - if(banned(puti, putj, bant)) cycle ! rentable? - if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then - call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int) - call i_h_j(gen, det, N_int, hij) - else - hij = (integral8(p1, p2, puti, putj) - integral8(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2) - end if - mat(:, puti, putj) += coefs(:) * hij - end do - end do - end if -end subroutine - - -subroutine past_d1(bannedOrb, p) - use bitmasks - implicit none - - logical, intent(inout) :: bannedOrb(mo_tot_num, 2) - integer, intent(in) :: p(0:4, 2) - integer :: i,s - - do s = 1, 2 - do i = 1, p(0, s) - bannedOrb(p(i, s), s) = .true. - end do - end do -end subroutine - - -subroutine past_d2(banned, p, sp) - use bitmasks - implicit none - - logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) - integer, intent(in) :: p(0:4, 2), sp - integer :: i,j - - if(sp == 3) then - do i=1,p(0,1) - do j=1,p(0,2) - banned(p(i,1), p(j,2)) = .true. - end do - end do - else - do i=1,p(0, sp) - do j=1,i-1 - banned(p(j,sp), p(i,sp)) = .true. - banned(p(i,sp), p(j,sp)) = .true. - end do - end do - end if -end subroutine - - - -subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting) - use bitmasks - implicit none - - integer, intent(in) :: interesting(0:N) - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) - integer, intent(in) :: i_gen, N - logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) - logical, intent(out) :: fullMatch - - - integer :: i, j, na, nb, list(3) - integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) - - fullMatch = .false. - - do i=1,N_int - negMask(i,1) = not(mask(i,1)) - negMask(i,2) = not(mask(i,2)) - end do - - genl : do i=1, N - do j=1, N_int - if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl - if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl - end do - - if(interesting(i) < i_gen) then - fullMatch = .true. - return - end if - - do j=1, N_int - myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) - myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) - end do - - call bitstring_to_list(myMask(1,1), list(1), na, N_int) - call bitstring_to_list(myMask(1,2), list(na+1), nb, N_int) - banned(list(1), list(2)) = .true. - end do genl -end subroutine - +use bitmasks + +BEGIN_PROVIDER [ integer, fragment_count ] + implicit none + BEGIN_DOC + ! Number of fragments for the deterministic part + END_DOC + fragment_count = (elec_alpha_num-n_core_orb)**2 +END_PROVIDER + + +double precision function integral8(i,j,k,l) + implicit none + + integer, intent(in) :: i,j,k,l + double precision, external :: get_mo_bielec_integral + integer :: ii + ii = l-mo_integrals_cache_min + ii = ior(ii, k-mo_integrals_cache_min) + ii = ior(ii, j-mo_integrals_cache_min) + ii = ior(ii, i-mo_integrals_cache_min) + if (iand(ii, -64) /= 0) then + integral8 = get_mo_bielec_integral(i,j,k,l,mo_integrals_map) + else + ii = l-mo_integrals_cache_min + ii = ior( ishft(ii,6), k-mo_integrals_cache_min) + ii = ior( ishft(ii,6), j-mo_integrals_cache_min) + ii = ior( ishft(ii,6), i-mo_integrals_cache_min) + integral8 = mo_integrals_cache(ii) + endif +end function + + +BEGIN_PROVIDER [ integer(1), psi_phasemask, (N_int*bit_kind_size, 2, N_det)] + use bitmasks + implicit none + + integer :: i + do i=1, N_det + call get_mask_phase(psi_det_sorted(1,1,i), psi_phasemask(1,1,i)) + end do +END_PROVIDER + + +subroutine assert(cond, msg) + character(*), intent(in) :: msg + logical, intent(in) :: cond + + if(.not. cond) then + print *, "assert failed: "//msg + stop + end if +end subroutine + + +subroutine get_mask_phase(det, phasemask) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: det(N_int, 2) + integer(1), intent(out) :: phasemask(2,N_int*bit_kind_size) + integer :: s, ni, i + logical :: change + + phasemask = 0_1 + do s=1,2 + change = .false. + do ni=1,N_int + do i=0,bit_kind_size-1 + if(BTEST(det(ni, s), i)) change = .not. change + if(change) phasemask(s, (ni-1)*bit_kind_size + i + 1) = 1_1 + end do + end do + end do +end subroutine + + +subroutine select_connected(i_generator,E0,pt2,b,subset) + use bitmasks + use selection_types + implicit none + integer, intent(in) :: i_generator, subset + type(selection_buffer), intent(inout) :: b + double precision, intent(inout) :: pt2(N_states) + integer :: k,l + double precision, intent(in) :: E0(N_states) + + integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2) + double precision :: fock_diag_tmp(2,mo_tot_num+1) + + call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int) + + do l=1,N_generators_bitmask + do k=1,N_int + hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator)) + hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator)) + particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) ) + particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) ) + + enddo + call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b,subset) + enddo +end subroutine + + +double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2) + use bitmasks + implicit none + + integer(1), intent(in) :: phasemask(2,*) + integer, intent(in) :: s1, s2, h1, h2, p1, p2 + logical :: change + integer(1) :: np1 + integer :: np + double precision, save :: res(0:1) = (/1d0, -1d0/) + + np1 = phasemask(s1,h1) + phasemask(s1,p1) + phasemask(s2,h2) + phasemask(s2,p2) + np = np1 + if(p1 < h1) np = np + 1 + if(p2 < h2) np = np + 1 + + if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1 + get_phase_bi = res(iand(np,1)) +end + + + +subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size) + logical, intent(in) :: bannedOrb(mo_tot_num) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: vect(N_states, mo_tot_num) + integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) + integer :: i, j, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti + double precision :: hij + double precision, external :: get_phase_bi, integral8 + + integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + integer, parameter :: turn2(2) = (/2,1/) + + if(h(0,sp) == 2) then + h1 = h(1, sp) + h2 = h(2, sp) + do i=1,3 + puti = p(i, sp) + if(bannedOrb(puti)) cycle + p1 = p(turn3_2(1,i), sp) + p2 = p(turn3_2(2,i), sp) + hij = integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2) + hij *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2) + vect(:, puti) += hij * coefs + end do + else if(h(0,sp) == 1) then + sfix = turn2(sp) + hfix = h(1,sfix) + pfix = p(1,sfix) + hmob = h(1,sp) + do j=1,2 + puti = p(j, sp) + if(bannedOrb(puti)) cycle + pmob = p(turn2(j), sp) + hij = integral8(pfix, pmob, hfix, hmob) + hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix) + vect(:, puti) += hij * coefs + end do + else + puti = p(1,sp) + if(.not. bannedOrb(puti)) then + sfix = turn2(sp) + p1 = p(1,sfix) + p2 = p(2,sfix) + h1 = h(1,sfix) + h2 = h(2,sfix) + hij = (integral8(p1,p2,h1,h2) - integral8(p2,p1,h1,h2)) + hij *= get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2) + vect(:, puti) += hij * coefs + end if + end if +end + + + +subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size) + logical, intent(in) :: bannedOrb(mo_tot_num) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: vect(N_states, mo_tot_num) + integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) + integer :: i, hole, p1, p2, sh + logical :: ok, lbanned(mo_tot_num) + integer(bit_kind) :: det(N_int, 2) + double precision :: hij + double precision, external :: get_phase_bi, integral8 + + lbanned = bannedOrb + sh = 1 + if(h(0,2) == 1) sh = 2 + hole = h(1, sh) + lbanned(p(1,sp)) = .true. + if(p(0,sp) == 2) lbanned(p(2,sp)) = .true. + !print *, "SPm1", sp, sh + + p1 = p(1, sp) + + if(sp == sh) then + p2 = p(2, sp) + lbanned(p2) = .true. + + do i=1,hole-1 + if(lbanned(i)) cycle + hij = (integral8(p1, p2, i, hole) - integral8(p2, p1, i, hole)) + hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2) + vect(:,i) += hij * coefs + end do + do i=hole+1,mo_tot_num + if(lbanned(i)) cycle + hij = (integral8(p1, p2, hole, i) - integral8(p2, p1, hole, i)) + hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2) + vect(:,i) += hij * coefs + end do + + call apply_particle(mask, sp, p2, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + vect(:, p2) += hij * coefs + else + p2 = p(1, sh) + do i=1,mo_tot_num + if(lbanned(i)) cycle + hij = integral8(p1, p2, i, hole) + hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2) + vect(:,i) += hij * coefs + end do + end if + + call apply_particle(mask, sp, p1, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + vect(:, p1) += hij * coefs +end + + +subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size) + logical, intent(in) :: bannedOrb(mo_tot_num) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: vect(N_states, mo_tot_num) + integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) + integer :: i + logical :: ok, lbanned(mo_tot_num) + integer(bit_kind) :: det(N_int, 2) + double precision :: hij + + lbanned = bannedOrb + lbanned(p(1,sp)) = .true. + do i=1,mo_tot_num + if(lbanned(i)) cycle + call apply_particle(mask, sp, i, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + vect(:, i) += hij * coefs + end do +end + +subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf,subset) + use bitmasks + use selection_types + implicit none + + integer, intent(in) :: i_generator, subset + integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) + double precision, intent(in) :: fock_diag_tmp(mo_tot_num) + double precision, intent(in) :: E0(N_states) + double precision, intent(inout) :: pt2(N_states) + type(selection_buffer), intent(inout) :: buf + + double precision :: mat(N_states, mo_tot_num, mo_tot_num) + integer :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii + integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2), pmask(N_int, 2) + logical :: fullMatch, ok + + integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2) + integer,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:) + integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :) + + logical :: monoAdo, monoBdo; + integer :: maskInd + + PROVIDE fragment_count + + monoAdo = .true. + monoBdo = .true. + + allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det)) + allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), interesting(0:N_det_selectors), fullinteresting(0:N_det)) + + do k=1,N_int + hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1)) + hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2)) + particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1)) + particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2)) + enddo + + integer :: N_holes(2), N_particles(2) + integer :: hole_list(N_int*bit_kind_size,2) + integer :: particle_list(N_int*bit_kind_size,2) + + call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) + call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) + +! ! ====== +! ! If the subset doesn't exist, return +! logical :: will_compute +! will_compute = subset == 0 +! +! if (.not.will_compute) then +! maskInd = N_holes(1)*N_holes(2) + N_holes(2)*((N_holes(2)-1)/2) + N_holes(1)*((N_holes(1)-1)/2) +! will_compute = (maskInd >= subset) +! if (.not.will_compute) then +! return +! endif +! endif +! ! ====== + + + integer(bit_kind), allocatable:: preinteresting_det(:,:,:) + allocate (preinteresting_det(N_int,2,N_det)) + + preinteresting(0) = 0 + prefullinteresting(0) = 0 + + do i=1,N_int + negMask(i,1) = not(psi_det_generators(i,1,i_generator)) + negMask(i,2) = not(psi_det_generators(i,2,i_generator)) + end do + + do i=1,N_det + mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i)) + mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i)) + nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + do j=2,N_int + mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i)) + nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt <= 4) then + if(i <= N_det_selectors) then + preinteresting(0) += 1 + preinteresting(preinteresting(0)) = i + do j=1,N_int + preinteresting_det(j,1,preinteresting(0)) = psi_det_sorted(j,1,i) + preinteresting_det(j,2,preinteresting(0)) = psi_det_sorted(j,2,i) + enddo + else if(nt <= 2) then + prefullinteresting(0) += 1 + prefullinteresting(prefullinteresting(0)) = i + end if + end if + end do + + + maskInd = -1 + integer :: nb_count + do s1=1,2 + do i1=N_holes(s1),1,-1 ! Generate low excitations first + h1 = hole_list(i1,s1) + call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int) + + negMask = not(pmask) + + interesting(0) = 0 + fullinteresting(0) = 0 + + do ii=1,preinteresting(0) + i = preinteresting(ii) + mobMask(1,1) = iand(negMask(1,1), preinteresting_det(1,1,ii)) + mobMask(1,2) = iand(negMask(1,2), preinteresting_det(1,2,ii)) + nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + do j=2,N_int + mobMask(j,1) = iand(negMask(j,1), preinteresting_det(j,1,ii)) + mobMask(j,2) = iand(negMask(j,2), preinteresting_det(j,2,ii)) + nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt <= 4) then + interesting(0) += 1 + interesting(interesting(0)) = i + minilist(1,1,interesting(0)) = preinteresting_det(1,1,ii) + minilist(1,2,interesting(0)) = preinteresting_det(1,2,ii) + do j=2,N_int + minilist(j,1,interesting(0)) = preinteresting_det(j,1,ii) + minilist(j,2,interesting(0)) = preinteresting_det(j,2,ii) + enddo + if(nt <= 2) then + fullinteresting(0) += 1 + fullinteresting(fullinteresting(0)) = i + fullminilist(1,1,fullinteresting(0)) = preinteresting_det(1,1,ii) + fullminilist(1,2,fullinteresting(0)) = preinteresting_det(1,2,ii) + do j=2,N_int + fullminilist(j,1,fullinteresting(0)) = preinteresting_det(j,1,ii) + fullminilist(j,2,fullinteresting(0)) = preinteresting_det(j,2,ii) + enddo + end if + end if + end do + + do ii=1,prefullinteresting(0) + i = prefullinteresting(ii) + nt = 0 + mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i)) + mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i)) + nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + do j=2,N_int + mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i)) + nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt <= 2) then + fullinteresting(0) += 1 + fullinteresting(fullinteresting(0)) = i + fullminilist(1,1,fullinteresting(0)) = psi_det_sorted(1,1,i) + fullminilist(1,2,fullinteresting(0)) = psi_det_sorted(1,2,i) + do j=2,N_int + fullminilist(j,1,fullinteresting(0)) = psi_det_sorted(j,1,i) + fullminilist(j,2,fullinteresting(0)) = psi_det_sorted(j,2,i) + enddo + end if + end do + + + + do s2=s1,2 + sp = s1 + + if(s1 /= s2) sp = 3 + + ib = 1 + if(s1 == s2) ib = i1+1 + monoAdo = .true. + do i2=N_holes(s2),ib,-1 ! Generate low excitations first + logical :: banned(mo_tot_num, mo_tot_num,2) + logical :: bannedOrb(mo_tot_num, 2) + + h2 = hole_list(i2,s2) + call apply_hole(pmask, s2,h2, mask, ok, N_int) + banned = .false. + do j=1,mo_tot_num + bannedOrb(j, 1) = .true. + bannedOrb(j, 2) = .true. + enddo + do s3=1,2 + do i=1,N_particles(s3) + bannedOrb(particle_list(i,s3), s3) = .false. + enddo + enddo + if(s1 /= s2) then + if(monoBdo) then + bannedOrb(h1,s1) = .false. + end if + if(monoAdo) then + bannedOrb(h2,s2) = .false. + monoAdo = .false. + end if + end if + + maskInd += 1 + if(subset == 0 .or. mod(maskInd, fragment_count) == (subset-1)) then + + call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) + if(fullMatch) cycle + + mat = 0d0 + call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting) + + call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) + end if + enddo + if(s1 /= s2) monoBdo = .false. + enddo + enddo + enddo +end subroutine + + + +subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) + use bitmasks + use selection_types + implicit none + + integer, intent(in) :: i_generator, sp, h1, h2 + double precision, intent(in) :: mat(N_states, mo_tot_num, mo_tot_num) + logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num) + double precision, intent(in) :: fock_diag_tmp(mo_tot_num) + double precision, intent(in) :: E0(N_states) + double precision, intent(inout) :: pt2(N_states) + type(selection_buffer), intent(inout) :: buf + logical :: ok + integer :: s1, s2, p1, p2, ib, j, istate + integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) + double precision :: e_pert, delta_E, val, Hii, max_e_pert,tmp + double precision, external :: diag_H_mat_elem_fock + + logical, external :: detEq + + + if(sp == 3) then + s1 = 1 + s2 = 2 + else + s1 = sp + s2 = sp + end if + + call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int) + + do p1=1,mo_tot_num + if(bannedOrb(p1, s1)) cycle + ib = 1 + if(sp /= 3) ib = p1+1 + do p2=ib,mo_tot_num + if(bannedOrb(p2, s2)) cycle + if(banned(p1,p2)) cycle + if(mat(1, p1, p2) == 0d0) cycle + call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) + + Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) + max_e_pert = 0d0 + + do istate=1,N_states + delta_E = E0(istate) - Hii + val = mat(istate, p1, p2) + mat(istate, p1, p2) + tmp = dsqrt(delta_E * delta_E + val * val) + if (delta_E < 0.d0) then + tmp = -tmp + endif + e_pert = 0.5d0 * ( tmp - delta_E) + pt2(istate) = pt2(istate) + e_pert + max_e_pert = min(e_pert,max_e_pert) +! ci(istate) = e_pert / mat(istate, p1, p2) + end do + + if(dabs(max_e_pert) > buf%mini) then + call add_to_selection_buffer(buf, det, max_e_pert) + end if + end do + end do +end + + +subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting) + use bitmasks + implicit none + + integer, intent(in) :: sp, i_gen, N_sel + integer, intent(in) :: interesting(0:N_sel) + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel) + logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2) + double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) + + integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt + integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) +! logical :: bandon +! +! bandon = .false. + PROVIDE psi_phasemask psi_selectors_coef_transp + mat = 0d0 + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + do i=1, N_sel ! interesting(0) + !i = interesting(ii) + if (interesting(i) < 0) then + stop 'prefetch interesting(i)' + endif + + + mobMask(1,1) = iand(negMask(1,1), det(1,1,i)) + mobMask(1,2) = iand(negMask(1,2), det(1,2,i)) + nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + + if(nt > 4) cycle + + do j=2,N_int + mobMask(j,1) = iand(negMask(j,1), det(j,1,i)) + mobMask(j,2) = iand(negMask(j,2), det(j,2,i)) + nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) + end do + + if(nt > 4) cycle + + if (interesting(i) == i_gen) then + if(sp == 3) then + do j=1,mo_tot_num + do k=1,mo_tot_num + banned(j,k,2) = banned(k,j,1) + enddo + enddo + else + do k=1,mo_tot_num + do l=k+1,mo_tot_num + banned(l,k,1) = banned(k,l,1) + end do + end do + end if + end if + + call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int) + call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int) + + perMask(1,1) = iand(mask(1,1), not(det(1,1,i))) + perMask(1,2) = iand(mask(1,2), not(det(1,2,i))) + do j=2,N_int + perMask(j,1) = iand(mask(j,1), not(det(j,1,i))) + perMask(j,2) = iand(mask(j,2), not(det(j,2,i))) + end do + + call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int) + call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int) + + if (interesting(i) >= i_gen) then + if(nt == 4) then + call get_d2(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) + else if(nt == 3) then + call get_d1(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) + else + call get_d0(det(1,1,i), psi_phasemask(1,1,interesting(i)), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) + end if + else + if(nt == 4) call past_d2(banned, p, sp) + if(nt == 3) call past_d1(bannedOrb, p) + end if + end do +end + + +subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) + integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size) + logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + double precision, external :: get_phase_bi, integral8 + + integer :: i, j, tip, ma, mi, puti, putj + integer :: h1, h2, p1, p2, i1, i2 + double precision :: hij, phase + + integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/)) + integer, parameter :: turn2(2) = (/2, 1/) + integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + + integer :: bant + bant = 1 + + tip = p(0,1) * p(0,2) + + ma = sp + if(p(0,1) > p(0,2)) ma = 1 + if(p(0,1) < p(0,2)) ma = 2 + mi = mod(ma, 2) + 1 + + if(sp == 3) then + if(ma == 2) bant = 2 + + if(tip == 3) then + puti = p(1, mi) + do i = 1, 3 + putj = p(i, ma) + if(banned(putj,puti,bant)) cycle + i1 = turn3(1,i) + i2 = turn3(2,i) + p1 = p(i1, ma) + p2 = p(i2, ma) + h1 = h(1, ma) + h2 = h(2, ma) + + hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) + if(ma == 1) then + mat(:, putj, puti) += coefs * hij + else + mat(:, puti, putj) += coefs * hij + end if + end do + else + h1 = h(1,1) + h2 = h(1,2) + do j = 1,2 + putj = p(j, 2) + p2 = p(turn2(j), 2) + do i = 1,2 + puti = p(i, 1) + + if(banned(puti,putj,bant)) cycle + p1 = p(turn2(i), 1) + + hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) + mat(:, puti, putj) += coefs * hij + end do + end do + end if + + else + if(tip == 0) then + h1 = h(1, ma) + h2 = h(2, ma) + do i=1,3 + puti = p(i, ma) + do j=i+1,4 + putj = p(j, ma) + if(banned(puti,putj,1)) cycle + + i1 = turn2d(1, i, j) + i2 = turn2d(2, i, j) + p1 = p(i1, ma) + p2 = p(i2, ma) + hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2) + mat(:, puti, putj) += coefs * hij + end do + end do + else if(tip == 3) then + h1 = h(1, mi) + h2 = h(1, ma) + p1 = p(1, mi) + do i=1,3 + puti = p(turn3(1,i), ma) + putj = p(turn3(2,i), ma) + if(banned(puti,putj,1)) cycle + p2 = p(i, ma) + + hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2) + mat(:, min(puti, putj), max(puti, putj)) += coefs * hij + end do + else ! tip == 4 + puti = p(1, sp) + putj = p(2, sp) + if(.not. banned(puti,putj,1)) then + p1 = p(1, mi) + p2 = p(2, mi) + h1 = h(1, mi) + h2 = h(2, mi) + hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2) + mat(:, puti, putj) += coefs * hij + end if + end if + end if +end + + +subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) + integer(1),intent(in) :: phasemask(2,N_int*bit_kind_size) + logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) + integer(bit_kind) :: det(N_int, 2) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) + double precision :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num) + double precision, external :: get_phase_bi, integral8 + + logical :: lbanned(mo_tot_num, 2), ok + integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, hfix, pfix, h1, h2, p1, p2, ib + + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + integer, parameter :: turn2(2) = (/2,1/) + integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) + + integer :: bant + + + lbanned = bannedOrb + + do i=1, p(0,1) + lbanned(p(i,1), 1) = .true. + end do + do i=1, p(0,2) + lbanned(p(i,2), 2) = .true. + end do + + ma = 1 + if(p(0,2) >= 2) ma = 2 + mi = turn2(ma) + + bant = 1 + + if(sp == 3) then + !move MA + if(ma == 2) bant = 2 + puti = p(1,mi) + hfix = h(1,ma) + p1 = p(1,ma) + p2 = p(2,ma) + if(.not. bannedOrb(puti, mi)) then + tmp_row = 0d0 + do putj=1, hfix-1 + if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle + hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) + tmp_row(1:N_states,putj) += hij * coefs(1:N_states) + end do + do putj=hfix+1, mo_tot_num + if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle + hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) + tmp_row(1:N_states,putj) += hij * coefs(1:N_states) + end do + + if(ma == 1) then + mat(1:N_states,1:mo_tot_num,puti) += tmp_row(1:N_states,1:mo_tot_num) + else + mat(1:N_states,puti,1:mo_tot_num) += tmp_row(1:N_states,1:mo_tot_num) + end if + end if + + !MOVE MI + pfix = p(1,mi) + tmp_row = 0d0 + tmp_row2 = 0d0 + do puti=1,mo_tot_num + if(lbanned(puti,mi)) cycle + !p1 fixed + putj = p1 + if(.not. banned(putj,puti,bant)) then + hij = integral8(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix) + tmp_row(:,puti) += hij * coefs + end if + + putj = p2 + if(.not. banned(putj,puti,bant)) then + hij = integral8(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix) + tmp_row2(:,puti) += hij * coefs + end if + end do + + if(mi == 1) then + mat(:,:,p1) += tmp_row(:,:) + mat(:,:,p2) += tmp_row2(:,:) + else + mat(:,p1,:) += tmp_row(:,:) + mat(:,p2,:) += tmp_row2(:,:) + end if + else + if(p(0,ma) == 3) then + do i=1,3 + hfix = h(1,ma) + puti = p(i, ma) + p1 = p(turn3(1,i), ma) + p2 = p(turn3(2,i), ma) + tmp_row = 0d0 + do putj=1,hfix-1 + if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle + hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) + tmp_row(:,putj) += hij * coefs + end do + do putj=hfix+1,mo_tot_num + if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle + hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) + tmp_row(:,putj) += hij * coefs + end do + + mat(:, :puti-1, puti) += tmp_row(:,:puti-1) + mat(:, puti, puti:) += tmp_row(:,puti:) + end do + else + hfix = h(1,mi) + pfix = p(1,mi) + p1 = p(1,ma) + p2 = p(2,ma) + tmp_row = 0d0 + tmp_row2 = 0d0 + do puti=1,mo_tot_num + if(lbanned(puti,ma)) cycle + putj = p2 + if(.not. banned(puti,putj,1)) then + hij = integral8(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1) + tmp_row(:,puti) += hij * coefs + end if + + putj = p1 + if(.not. banned(puti,putj,1)) then + hij = integral8(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2) + tmp_row2(:,puti) += hij * coefs + end if + end do + mat(:,:p2-1,p2) += tmp_row(:,:p2-1) + mat(:,p2,p2:) += tmp_row(:,p2:) + mat(:,:p1-1,p1) += tmp_row2(:,:p1-1) + mat(:,p1,p1:) += tmp_row2(:,p1:) + end if + end if + + !! MONO + if(sp == 3) then + s1 = 1 + s2 = 2 + else + s1 = sp + s2 = sp + end if + + do i1=1,p(0,s1) + ib = 1 + if(s1 == s2) ib = i1+1 + do i2=ib,p(0,s2) + p1 = p(i1,s1) + p2 = p(i2,s2) + if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle + call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + mat(:, p1, p2) += coefs * hij + end do + end do +end + + + + +subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) + use bitmasks + implicit none + + integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) + integer(1), intent(in) :: phasemask(2,N_int*bit_kind_size) + logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) + integer(bit_kind) :: det(N_int, 2) + double precision, intent(in) :: coefs(N_states) + double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) + integer, intent(in) :: h(0:2,2), p(0:4,2), sp + + integer :: i, j, s, h1, h2, p1, p2, puti, putj + double precision :: hij, phase + double precision, external :: get_phase_bi, integral8 + logical :: ok + + integer :: bant + bant = 1 + + + if(sp == 3) then ! AB + h1 = p(1,1) + h2 = p(1,2) + do p1=1, mo_tot_num + if(bannedOrb(p1, 1)) cycle + do p2=1, mo_tot_num + if(bannedOrb(p2,2)) cycle + if(banned(p1, p2, bant)) cycle ! rentable? + if(p1 == h1 .or. p2 == h2) then + call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + else + phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) + hij = integral8(p1, p2, h1, h2) * phase + end if + mat(:, p1, p2) += coefs(:) * hij + end do + end do + else ! AA BB + p1 = p(1,sp) + p2 = p(2,sp) + do puti=1, mo_tot_num + if(bannedOrb(puti, sp)) cycle + do putj=puti+1, mo_tot_num + if(bannedOrb(putj, sp)) cycle + if(banned(puti, putj, bant)) cycle ! rentable? + if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then + call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int) + call i_h_j(gen, det, N_int, hij) + else + hij = (integral8(p1, p2, puti, putj) - integral8(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2) + end if + mat(:, puti, putj) += coefs(:) * hij + end do + end do + end if +end + + +subroutine past_d1(bannedOrb, p) + use bitmasks + implicit none + + logical, intent(inout) :: bannedOrb(mo_tot_num, 2) + integer, intent(in) :: p(0:4, 2) + integer :: i,s + + do s = 1, 2 + do i = 1, p(0, s) + bannedOrb(p(i, s), s) = .true. + end do + end do +end + + +subroutine past_d2(banned, p, sp) + use bitmasks + implicit none + + logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) + integer, intent(in) :: p(0:4, 2), sp + integer :: i,j + + if(sp == 3) then + do i=1,p(0,1) + do j=1,p(0,2) + banned(p(i,1), p(j,2)) = .true. + end do + end do + else + do i=1,p(0, sp) + do j=1,i-1 + banned(p(j,sp), p(i,sp)) = .true. + banned(p(i,sp), p(j,sp)) = .true. + end do + end do + end if +end + + + +subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting) + use bitmasks + implicit none + + integer, intent(in) :: i_gen, N + integer, intent(in) :: interesting(0:N) + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) + logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) + logical, intent(out) :: fullMatch + + + integer :: i, j, na, nb, list(3) + integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2) + + fullMatch = .false. + + do i=1,N_int + negMask(i,1) = not(mask(i,1)) + negMask(i,2) = not(mask(i,2)) + end do + + genl : do i=1, N + do j=1, N_int + if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl + if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl + end do + + if(interesting(i) < i_gen) then + fullMatch = .true. + return + end if + + do j=1, N_int + myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1)) + myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2)) + end do + + call bitstring_to_list_in_selection(myMask(1,1), list(1), na, N_int) + call bitstring_to_list_in_selection(myMask(1,2), list(na+1), nb, N_int) + banned(list(1), list(2)) = .true. + end do genl +end + + +subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint) + use bitmasks + implicit none + BEGIN_DOC + ! Gives the inidices(+1) of the bits set to 1 in the bit string + END_DOC + integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: string(Nint) + integer, intent(out) :: list(Nint*bit_kind_size) + integer, intent(out) :: n_elements + + integer :: i, ishift + integer(bit_kind) :: l + + n_elements = 0 + ishift = 2 + do i=1,Nint + l = string(i) + do while (l /= 0_bit_kind) + n_elements = n_elements+1 + list(n_elements) = ishift+popcnt(l-1_bit_kind) - popcnt(l) + l = iand(l,l-1_bit_kind) + enddo + ishift = ishift + bit_kind_size + enddo + +end diff --git a/plugins/Full_CI_ZMQ/selection_slave.irp.f b/plugins/Full_CI_ZMQ/selection_slave.irp.f index 657ad63c..92c6b775 100644 --- a/plugins/Full_CI_ZMQ/selection_slave.irp.f +++ b/plugins/Full_CI_ZMQ/selection_slave.irp.f @@ -13,7 +13,7 @@ end subroutine provide_everything PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context - PROVIDE pt2_e0_denominator mo_tot_num N_int + PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count end subroutine run_wf @@ -60,28 +60,6 @@ subroutine run_wf end do end -subroutine update_energy(energy) - implicit none - double precision, intent(in) :: energy(N_states) - BEGIN_DOC -! Update energy when it is received from ZMQ - END_DOC - integer :: j,k - do j=1,N_states - do k=1,N_det - CI_eigenvectors(k,j) = psi_coef(k,j) - enddo - enddo - call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int) - if (.True.) then - do k=1,N_states - ci_electronic_energy(k) = energy(k) - enddo - TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors - endif - - call write_double(6,ci_energy,'Energy') -end subroutine selection_slave_tcp(i,energy) implicit none diff --git a/plugins/Full_CI_ZMQ/selection_types.f90 b/plugins/Full_CI_ZMQ/selection_types.f90 index 9506629c..29e48524 100644 --- a/plugins/Full_CI_ZMQ/selection_types.f90 +++ b/plugins/Full_CI_ZMQ/selection_types.f90 @@ -1,9 +1,9 @@ module selection_types type selection_buffer integer :: N, cur - integer(8), allocatable :: det(:,:,:) - double precision, allocatable :: val(:) - double precision :: mini + integer(8) , pointer :: det(:,:,:) + double precision, pointer :: val(:) + double precision :: mini endtype end module diff --git a/plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f b/plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f new file mode 100644 index 00000000..04a1d9d4 --- /dev/null +++ b/plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f @@ -0,0 +1,109 @@ +program fci_zmq + implicit none + integer :: i,j,k + logical, external :: detEq + + double precision, allocatable :: pt2(:) + integer :: Nmin, Nmax + integer :: n_det_before, to_select + double precision :: threshold_davidson_in, ratio, E_ref + + double precision, allocatable :: psi_coef_ref(:,:) + integer(bit_kind), allocatable :: psi_det_ref(:,:,:) + + + allocate (pt2(N_states)) + + pt2 = 1.d0 + threshold_davidson_in = threshold_davidson + threshold_davidson = threshold_davidson_in * 100.d0 + SOFT_TOUCH threshold_davidson + + ! Stopping criterion is the PT2max + + double precision :: E_CI_before(N_states) + do while (dabs(pt2(1)) > pt2_max) + print *, 'N_det = ', N_det + print *, 'N_states = ', N_states + do k=1, N_states + print*,'State ',k + print *, 'PT2 = ', pt2(k) + print *, 'E = ', CI_energy(k) + print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k) + enddo + print *, '-----' + E_CI_before(1:N_states) = CI_energy(1:N_states) + call ezfio_set_full_ci_zmq_energy(CI_energy(1)) + + n_det_before = N_det + to_select = N_det + to_select = max(64-to_select, to_select) + call ZMQ_selection(to_select, pt2) + + PROVIDE psi_coef + PROVIDE psi_det + PROVIDE psi_det_sorted + + call diagonalize_CI + call save_wavefunction + call ezfio_set_full_ci_zmq_energy(CI_energy(1)) + enddo + + threshold_selectors = max(threshold_selectors,threshold_selectors_pt2) + threshold_generators = max(threshold_generators,threshold_generators_pt2) + threshold_davidson = threshold_davidson_in + TOUCH threshold_selectors threshold_generators threshold_davidson + call diagonalize_CI + call ZMQ_selection(0, pt2) + + E_ref = CI_energy(1) + pt2(1) + print *, 'Est FCI = ', E_ref + + Nmax = N_det + Nmin = 2 + allocate (psi_coef_ref(size(psi_coef_sorted,1),size(psi_coef_sorted,2))) + allocate (psi_det_ref(N_int,2,size(psi_det_sorted,3))) + psi_coef_ref = psi_coef_sorted + psi_det_ref = psi_det_sorted + psi_det = psi_det_sorted + psi_coef = psi_coef_sorted + TOUCH psi_coef psi_det + do while (Nmax-Nmin > 1) + psi_coef = psi_coef_ref + psi_det = psi_det_ref + TOUCH psi_det psi_coef + call diagonalize_CI + ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy) + if (ratio < var_pt2_ratio) then + Nmin = N_det + else + Nmax = N_det + psi_coef_ref = psi_coef + psi_det_ref = psi_det + TOUCH psi_det psi_coef + endif + N_det = Nmin + (Nmax-Nmin)/2 + print *, '-----' + print *, 'Det min, Det max: ', Nmin, Nmax + print *, 'Ratio : ', ratio, ' ~ ', var_pt2_ratio + print *, 'N_det = ', N_det + print *, 'E = ', CI_energy(1) + call save_wavefunction + enddo + call ZMQ_selection(0, pt2) + print *, '------' + print *, 'HF_energy = ', HF_energy + print *, 'Est FCI = ', E_ref + print *, 'E = ', CI_energy(1) + print *, 'PT2 = ', pt2(1) + print *, 'E+PT2 = ', CI_energy(1)+pt2(1) + + E_CI_before(1:N_states) = CI_energy(1:N_states) + call save_wavefunction + call ezfio_set_full_ci_zmq_energy(CI_energy(1)) + call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1)) +end + + + + diff --git a/plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f b/plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f new file mode 100644 index 00000000..52f825f1 --- /dev/null +++ b/plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f @@ -0,0 +1,95 @@ +program fci_zmq + implicit none + integer :: i,j,k + logical, external :: detEq + + double precision, allocatable :: pt2(:) + integer :: Nmin, Nmax + integer :: n_det_before, to_select + double precision :: threshold_davidson_in, ratio, E_ref, pt2_ratio + + allocate (pt2(N_states)) + + pt2 = 1.d0 + threshold_davidson_in = threshold_davidson + threshold_davidson = threshold_davidson_in * 100.d0 + SOFT_TOUCH threshold_davidson + + double precision :: E_CI_before(N_states) + do while (dabs(pt2(1)) > pt2_max) + print *, 'N_det = ', N_det + print *, 'N_states = ', N_states + do k=1, N_states + print*,'State ',k + print *, 'PT2 = ', pt2(k) + print *, 'E = ', CI_energy(k) + print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k) + enddo + print *, '-----' + E_CI_before(1:N_states) = CI_energy(1:N_states) + call ezfio_set_full_ci_zmq_energy(CI_energy(1)) + + n_det_before = N_det + to_select = N_det + to_select = max(64-to_select, to_select) + call ZMQ_selection(to_select, pt2) + + PROVIDE psi_coef + PROVIDE psi_det + PROVIDE psi_det_sorted + + call diagonalize_CI + call save_wavefunction + call ezfio_set_full_ci_zmq_energy(CI_energy(1)) + enddo + + threshold_selectors = max(threshold_selectors,threshold_selectors_pt2) + threshold_generators = max(threshold_generators,threshold_generators_pt2) + threshold_davidson = threshold_davidson_in + TOUCH threshold_selectors threshold_generators threshold_davidson + call diagonalize_CI + call ZMQ_selection(0, pt2) + + E_ref = CI_energy(1) + pt2(1) + pt2_ratio = (E_ref + pt2_max - HF_energy) / (E_ref - HF_energy) + print *, 'Est FCI = ', E_ref + + Nmax = N_det + Nmin = N_det/8 + do while (Nmax-Nmin > 1) + call diagonalize_CI + ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy) + psi_det = psi_det_sorted + psi_coef = psi_coef_sorted + TOUCH psi_coef psi_det + if (ratio < pt2_ratio) then + Nmin = N_det + to_select = (Nmax-Nmin)/2 + call ZMQ_selection(to_select, pt2) + else + Nmax = N_det + N_det = Nmin + (Nmax-Nmin)/2 + endif + print *, '-----' + print *, 'Det min, Det max: ', Nmin, Nmax + print *, 'Ratio : ', ratio, ' ~ ', pt2_ratio + print *, 'HF_energy = ', HF_energy + print *, 'Est FCI = ', E_ref + print *, 'N_det = ', N_det + print *, 'E = ', CI_energy(1) + print *, 'PT2 = ', pt2(1) + enddo + call ZMQ_selection(0, pt2) + print *, '------' + print *, 'E = ', CI_energy(1) + print *, 'PT2 = ', pt2(1) + + E_CI_before(1:N_states) = CI_energy(1:N_states) + call save_wavefunction + call ezfio_set_full_ci_zmq_energy(CI_energy(1)) + call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1)) +end + + + + diff --git a/plugins/Generators_CAS/.gitignore b/plugins/Generators_CAS/.gitignore deleted file mode 100644 index 1b17a42a..00000000 --- a/plugins/Generators_CAS/.gitignore +++ /dev/null @@ -1,23 +0,0 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -build.ninja -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Ezfio_files -Determinants -Integrals_Monoelec -MO_Basis -Utils -Pseudo -Bitmask -AO_Basis -Electrons -Nuclei -Integrals_Bielec \ No newline at end of file diff --git a/plugins/Generators_full/.gitignore b/plugins/Generators_full/.gitignore deleted file mode 100644 index 8d85dede..00000000 --- a/plugins/Generators_full/.gitignore +++ /dev/null @@ -1,25 +0,0 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -build.ninja -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Ezfio_files -Determinants -Integrals_Monoelec -MO_Basis -Utils -Pseudo -Bitmask -AO_Basis -Electrons -MOGuess -Nuclei -Hartree_Fock -Integrals_Bielec \ No newline at end of file diff --git a/plugins/Generators_restart/.gitignore b/plugins/Generators_restart/.gitignore deleted file mode 100644 index 955ad80c..00000000 --- a/plugins/Generators_restart/.gitignore +++ /dev/null @@ -1,13 +0,0 @@ -# -# Do not modify this file. Add your ignored files to the gitignore -# (without the dot at the beginning) file. -# -IRPF90_temp -IRPF90_man -irpf90.make -tags -Makefile.depend -irpf90_entities -build.ninja -.ninja_log -.ninja_deps diff --git a/plugins/Hartree_Fock/.gitignore b/plugins/Hartree_Fock/.gitignore deleted file mode 100644 index 9f1c0929..00000000 --- a/plugins/Hartree_Fock/.gitignore +++ /dev/null @@ -1,25 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -Electrons -Ezfio_files -Huckel_guess -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MOGuess -MO_Basis -Makefile -Makefile.depend -Nuclei -Pseudo -SCF -Utils -ZMQ -ezfio_interface.irp.f -irpf90.make -irpf90_entities -tags \ No newline at end of file diff --git a/plugins/Hartree_Fock/localize_mos.irp.f b/plugins/Hartree_Fock/localize_mos.irp.f new file mode 100644 index 00000000..8a665c64 --- /dev/null +++ b/plugins/Hartree_Fock/localize_mos.irp.f @@ -0,0 +1,75 @@ +program localize_mos + implicit none + integer :: rank, i,j,k + double precision, allocatable :: W(:,:) + double precision :: f, f_incr + + allocate (W(ao_num,ao_num)) + + W = 0.d0 + do k=1,elec_beta_num + do j=1,ao_num + do i=1,ao_num + W(i,j) = W(i,j) + mo_coef(i,k) * mo_coef(j,k) + enddo + enddo + enddo + +! call svd_mo(ao_num,elec_beta_num,W, size(W,1), & +! mo_coef(1,1),size(mo_coef,1)) + call cholesky_mo(ao_num,elec_beta_num,W, size(W,1), & + mo_coef(1,1),size(mo_coef,1),1.d-6,rank) + print *, rank + + if (elec_alpha_num>elec_alpha_num) then + W = 0.d0 + do k=elec_beta_num+1,elec_alpha_num + do j=1,ao_num + do i=1,ao_num + W(i,j) = W(i,j) + mo_coef(i,k) * mo_coef(j,k) + enddo + enddo + enddo + +! call svd_mo(ao_num,elec_alpha_num-elec_beta_num,W, size(W,1), & +! mo_coef(1,1),size(mo_coef,1)) + call cholesky_mo(ao_num,elec_alpha_num-elec_beta_num,W, size(W,1), & + mo_coef(1,elec_beta_num+1),size(mo_coef,1),1.d-6,rank) + print *, rank + endif + + W = 0.d0 + do k=elec_alpha_num+1,mo_tot_num + do j=1,ao_num + do i=1,ao_num + W(i,j) = W(i,j) + mo_coef(i,k) * mo_coef(j,k) + enddo + enddo + enddo + +! call svd_mo(ao_num,mo_tot_num-elec_alpha_num,W, size(W,1), & +! mo_coef(1,1),size(mo_coef,1)) + call cholesky_mo(ao_num,mo_tot_num-elec_alpha_num,W, size(W,1), & + mo_coef(1,elec_alpha_num+1),size(mo_coef,1),1.d-6,rank) + print *, rank + mo_label = "Localized" + + TOUCH mo_coef + + W(1:ao_num,1:mo_tot_num) = mo_coef(1:ao_num,1:mo_tot_num) + integer :: iorder(mo_tot_num) + double precision :: s(mo_tot_num), swap(ao_num) + do k=1,mo_tot_num + iorder(k) = k + s(k) = Fock_matrix_diag_mo(k) + enddo + call dsort(s(1),iorder(1),elec_beta_num) + call dsort(s(elec_beta_num+1),iorder(elec_beta_num+1),elec_alpha_num-elec_beta_num) + call dsort(s(elec_alpha_num+1),iorder(elec_alpha_num+1),mo_tot_num-elec_alpha_num) + do k=1,mo_tot_num + mo_coef(1:ao_num,k) = W(1:ao_num,iorder(k)) + print *, k, s(k) + enddo + call save_mos + +end diff --git a/plugins/MP2/.gitignore b/plugins/MP2/.gitignore deleted file mode 100644 index 82d50427..00000000 --- a/plugins/MP2/.gitignore +++ /dev/null @@ -1,31 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -Determinants -Electrons -Ezfio_files -Hartree_Fock -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MOGuess -MO_Basis -Makefile -Makefile.depend -Nuclei -Perturbation -Properties -Pseudo -Selectors_full -SingleRefMethod -Utils -ZMQ -ezfio_interface.irp.f -irpf90.make -irpf90_entities -mp2 -mp2_wf -tags \ No newline at end of file diff --git a/plugins/MRCC_Utils/.gitignore b/plugins/MRCC_Utils/.gitignore deleted file mode 100644 index 7a0dd517..00000000 --- a/plugins/MRCC_Utils/.gitignore +++ /dev/null @@ -1,33 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -Davidson -Determinants -Electrons -Ezfio_files -Generators_full -Hartree_Fock -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MOGuess -MO_Basis -Makefile -Makefile.depend -Nuclei -Perturbation -Properties -Pseudo -Psiref_CAS -Psiref_Utils -Selectors_full -Utils -ZMQ -ezfio_interface.irp.f -irpf90.make -irpf90_entities -mrcc_dummy -tags \ No newline at end of file diff --git a/plugins/MRCC_Utils/H_apply.irp.f b/plugins/MRCC_Utils/H_apply.irp.f index 4d8964bf..d8dfb62d 100644 --- a/plugins/MRCC_Utils/H_apply.irp.f +++ b/plugins/MRCC_Utils/H_apply.irp.f @@ -31,7 +31,7 @@ s.set_perturbation("epstein_nesbet_2x2") s.unset_openmp() print s -s = H_apply_zmq("mrcepa_PT2") +s = H_apply("mrcepa_PT2") s.energy = "psi_energy" s.set_perturbation("epstein_nesbet_2x2") s.unset_openmp() diff --git a/plugins/MRCC_Utils/amplitudes.irp.f b/plugins/MRCC_Utils/amplitudes.irp.f index f9cb51ad..1dcf2a2b 100644 --- a/plugins/MRCC_Utils/amplitudes.irp.f +++ b/plugins/MRCC_Utils/amplitudes.irp.f @@ -23,33 +23,39 @@ allocate(pathTo(N_det_non_ref)) pathTo(:) = 0 - is_active_exc(:) = .false. + is_active_exc(:) = .True. n_exc_active = 0 - do hh = 1, hh_shortcut(0) - do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1 - do II = 1, N_det_ref +! do hh = 1, hh_shortcut(0) +! do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1 +! do II = 1, N_det_ref +! +! call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int) +! if(.not. ok) cycle +! +! call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int) +! if(.not. ok) cycle +! +! ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int) +! if(ind == -1) cycle +! +! logical, external :: is_a_two_holes_two_particles +! if (is_a_two_holes_two_particles(myDet)) then +! is_active_exc(pp) = .False. +! endif - call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int) - if(.not. ok) cycle +! ind = psi_non_ref_sorted_idx(ind) +! if(pathTo(ind) == 0) then +! pathTo(ind) = pp +! else +! is_active_exc(pp) = .true. +! is_active_exc(pathTo(ind)) = .true. +! end if - call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int) - if(.not. ok) cycle +! end do +! end do +! end do - ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int) - if(ind == -1) cycle - - ind = psi_non_ref_sorted_idx(ind) - if(pathTo(ind) == 0) then - pathTo(ind) = pp - else - is_active_exc(pp) = .true. - is_active_exc(pathTo(ind)) = .true. - end if - end do - end do - end do -!is_active_exc=.true. do hh = 1, hh_shortcut(0) do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1 if(is_active_exc(pp)) then @@ -66,6 +72,32 @@ END_PROVIDER +BEGIN_PROVIDER [ logical, has_a_unique_parent, (N_det_non_ref) ] + implicit none + BEGIN_DOC + ! True if the determinant in the non-reference has a unique parent + END_DOC + integer :: i,j,n + integer :: degree + do j=1,N_det_non_ref + has_a_unique_parent(j) = .True. + n=0 + do i=1,N_det_ref + call get_excitation_degree(psi_ref(1,1,i), psi_non_ref(1,1,j), degree, N_int) + if (degree < 2) then + n = n+1 + if (n > 1) then + has_a_unique_parent(j) = .False. + exit + endif + endif + enddo + enddo + +END_PROVIDER + + + BEGIN_PROVIDER [ integer, n_exc_active_sze ] implicit none BEGIN_DOC @@ -89,14 +121,13 @@ END_PROVIDER double precision :: phase logical :: ok integer, external :: searchDet - - PROVIDE psi_non_ref_sorted_idx psi_ref_coef + !$OMP PARALLEL default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int,& !$OMP active_excitation_to_determinants_val, active_excitation_to_determinants_idx)& !$OMP shared(hh_shortcut, psi_ref_coef, N_det_non_ref, psi_non_ref_sorted, & !$OMP psi_non_ref_sorted_idx, psi_ref, N_det_ref, N_states)& - !$OMP shared(is_active_exc, active_hh_idx, active_pp_idx, n_exc_active)& + !$OMP shared(active_hh_idx, active_pp_idx, n_exc_active)& !$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh, s) allocate(lref(N_det_non_ref)) !$OMP DO schedule(dynamic) @@ -127,7 +158,6 @@ END_PROVIDER wk += 1 do s=1,N_states active_excitation_to_determinants_val(s,wk, ppp) = psi_ref_coef(lref(i), s) - enddo active_excitation_to_determinants_idx(wk, ppp) = i else if(lref(i) < 0) then @@ -160,7 +190,7 @@ END_PROVIDER double precision, allocatable :: t(:), A_val_mwen(:,:), As2_val_mwen(:,:) integer, allocatable :: A_ind_mwen(:) double precision :: sij - PROVIDE psi_non_ref active_excitation_to_determinants_val + PROVIDE psi_non_ref mrcc_AtA_ind(:) = 0 mrcc_AtA_val(:,:) = 0.d0 @@ -168,6 +198,7 @@ END_PROVIDER mrcc_N_col(:) = 0 AtA_size = 0 + !$OMP PARALLEL default(none) shared(k, active_excitation_to_determinants_idx,& !$OMP active_excitation_to_determinants_val, hh_nex) & !$OMP private(at_row, a_col, t, i, r1, r2, wk, A_ind_mwen, A_val_mwen,& diff --git a/plugins/MRCC_Utils/davidson.irp.f b/plugins/MRCC_Utils/davidson.irp.f index 6bdadb24..436b89a4 100644 --- a/plugins/MRCC_Utils/davidson.irp.f +++ b/plugins/MRCC_Utils/davidson.irp.f @@ -35,21 +35,20 @@ subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,N_st_diag,Ni PROVIDE mo_bielec_integrals_in_map allocate(H_jj(sze)) + H_jj(1) = diag_h_mat_elem(dets_in(1,1,1),Nint) !$OMP PARALLEL DEFAULT(NONE) & !$OMP SHARED(sze,H_jj,N_det_ref,dets_in,Nint,istate,delta_ii,idx_ref) & !$OMP PRIVATE(i) - !$OMP DO SCHEDULE(guided) - do i=1,sze + !$OMP DO + do i=2,sze H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint) enddo !$OMP END DO - !$OMP DO SCHEDULE(guided) - do i=1,N_det_ref - H_jj(idx_ref(i)) += delta_ii(istate,i) - enddo - !$OMP END DO !$OMP END PARALLEL + do i=1,N_det_ref + H_jj(idx_ref(i)) += delta_ii(istate,i) + enddo call davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit,istate) deallocate (H_jj) end @@ -224,17 +223,6 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_s W(i,k,iter+1) = 0.d0 enddo enddo -! do k=1,N_st_diag -! do iter2=1,iter -! do l=1,N_st_diag -! do i=1,sze -! U(i,k,iter+1) = U(i,k,iter+1) + U(i,l,iter2)*y(l,iter2,k,1) -! W(i,k,iter+1) = W(i,k,iter+1) + W(i,l,iter2)*y(l,iter2,k,1) -! enddo -! enddo -! enddo -! enddo -! ! call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, & 1.d0, U, size(U,1), y, size(y,1)*size(y,2), 0.d0, U(1,1,iter+1), size(U,1)) @@ -276,27 +264,11 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_s do k=1,N_st_diag -! do iter2=1,iter -! do l=1,N_st_diag -! c(1) = u_dot_v(U(1,k,iter+1),U(1,l,iter2),sze) -! do i=1,sze -! U(i,k,iter+1) = U(i,k,iter+1) - c(1) * U(i,l,iter2) -! enddo -! enddo -! enddo -! call dgemv('T',sze,N_st_diag*iter,1.d0,U,size(U,1), & U(1,k,iter+1),1,0.d0,c,1) call dgemv('N',sze,N_st_diag*iter,-1.d0,U,size(U,1), & c,1,1.d0,U(1,k,iter+1),1) -! -! do l=1,k-1 -! c(1) = u_dot_v(U(1,k,iter+1),U(1,l,iter+1),sze) -! do i=1,sze -! U(i,k,iter+1) = U(i,k,iter+1) - c(1) * U(i,l,iter+1) -! enddo -! enddo -! + call dgemv('T',sze,k-1,1.d0,U(1,1,iter+1),size(U,1), & U(1,k,iter+1),1,0.d0,c,1) call dgemv('N',sze,k-1,-1.d0,U(1,1,iter+1),size(U,1), & @@ -429,7 +401,7 @@ subroutine H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8) allocate(vt(sze_8,N_st)) Vt = 0.d0 - !$OMP DO SCHEDULE(dynamic) + !$OMP DO SCHEDULE(static,1) do sh=1,shortcut(0,1) do sh2=sh,shortcut(0,1) exa = 0 @@ -468,9 +440,9 @@ subroutine H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8) enddo enddo enddo - !$OMP END DO NOWAIT + !$OMP END DO - !$OMP DO SCHEDULE(dynamic) + !$OMP DO SCHEDULE(static,1) do sh=1,shortcut(0,2) do i=shortcut(sh,2),shortcut(sh+1,2)-1 org_i = sort_idx(i,2) @@ -490,7 +462,7 @@ subroutine H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8) end do end do enddo - !$OMP END DO NOWAIT + !$OMP END DO !$OMP DO do ii=1,n_det_ref @@ -505,13 +477,12 @@ subroutine H_u_0_mrcc_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,istate_in,N_st,sze_8) enddo !$OMP END DO - !$OMP CRITICAL do istate=1,N_st do i=n,1,-1 + !$OMP ATOMIC v_0(i,istate) = v_0(i,istate) + vt(i,istate) enddo enddo - !$OMP END CRITICAL deallocate(vt) !$OMP END PARALLEL @@ -559,25 +530,26 @@ subroutine davidson_diag_mrcc_hs2(dets_in,u_in,dim_in,energies,sze,N_st,N_st_dia ASSERT (sze > 0) ASSERT (Nint > 0) ASSERT (Nint == N_int) - PROVIDE mo_bielec_integrals_in_map + PROVIDE mo_bielec_integrals_in_map allocate(H_jj(sze), S2_jj(sze)) + H_jj(1) = diag_h_mat_elem(dets_in(1,1,1),Nint) + call get_s2(dets_in(1,1,1),dets_in(1,1,1),Nint,S2_jj(1)) !$OMP PARALLEL DEFAULT(NONE) & !$OMP SHARED(sze,H_jj,S2_jj, dets_in,Nint,N_det_ref,delta_ii, & !$OMP idx_ref, istate) & !$OMP PRIVATE(i) - !$OMP DO SCHEDULE(guided) - do i=1,sze + !$OMP DO + do i=2,sze H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint) call get_s2(dets_in(1,1,i),dets_in(1,1,i),Nint,S2_jj(i)) enddo !$OMP END DO - !$OMP DO SCHEDULE(guided) + !$OMP END PARALLEL + do i=1,N_det_ref H_jj(idx_ref(i)) += delta_ii(istate,i) enddo - !$OMP END DO - !$OMP END PARALLEL call davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit,istate) deallocate (H_jj,S2_jj) @@ -1094,6 +1066,7 @@ subroutine H_S2_u_0_mrcc_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,istate_i enddo enddo !$OMP END DO + !$OMP DO SCHEDULE(guided) do sh=1,shortcut(0,2) do i=shortcut(sh,2),shortcut(sh+1,2)-1 @@ -1142,14 +1115,14 @@ subroutine H_S2_u_0_mrcc_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,istate_i ! End Specific to dressing ! ------------------------ - !$OMP CRITICAL do istate=1,N_st do i=n,1,-1 + !$OMP ATOMIC v_0(i,istate) = v_0(i,istate) + vt(istate,i) + !$OMP ATOMIC s_0(i,istate) = s_0(i,istate) + st(istate,i) enddo enddo - !$OMP END CRITICAL deallocate(vt,st) !$OMP END PARALLEL diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index d6b9cc79..41435688 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -5,6 +5,7 @@ use bitmasks END_PROVIDER + BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states, N_det_non_ref) ] &BEGIN_PROVIDER [ integer, lambda_mrcc_pt2, (0:psi_det_size) ] &BEGIN_PROVIDER [ integer, lambda_mrcc_kept, (0:psi_det_size) ] @@ -62,6 +63,65 @@ END_PROVIDER END_PROVIDER +! BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states, N_det_non_ref) ] +!&BEGIN_PROVIDER [ integer, lambda_mrcc_pt2, (0:psi_det_size) ] +!&BEGIN_PROVIDER [ integer, lambda_mrcc_kept, (0:psi_det_size) ] +!&BEGIN_PROVIDER [ double precision, lambda_pert, (N_states, N_det_non_ref) ] +! implicit none +! BEGIN_DOC +! ! cm/ or perturbative 1/Delta_E(m) +! END_DOC +! integer :: i,k +! double precision :: ihpsi_current(N_states) +! integer :: i_pert_count +! double precision :: hii, E2(N_states), E2var(N_states) +! integer :: N_lambda_mrcc_pt2, N_lambda_mrcc_pt3 +! +! i_pert_count = 0 +! lambda_mrcc = 0.d0 +! N_lambda_mrcc_pt2 = 0 +! N_lambda_mrcc_pt3 = 0 +! lambda_mrcc_pt2(0) = 0 +! lambda_mrcc_kept(0) = 0 +! +! E2 = 0.d0 +! E2var = 0.d0 +! do i=1,N_det_non_ref +! call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,& +! size(psi_ref_coef,1), N_states,ihpsi_current) +! call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii) +! do k=1,N_states +! if (ihpsi_current(k) == 0.d0) then +! ihpsi_current(k) = 1.d-32 +! endif +! lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k) +! lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii) +! E2(k) += ihpsi_current(k)*ihpsi_current(k) / (psi_ref_energy_diagonalized(k)-hii) +! E2var(k) += ihpsi_current(k) * psi_non_ref_coef(i,k) +! enddo +! enddo +! +! do i=1,N_det_non_ref +! call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,& +! size(psi_ref_coef,1), N_states,ihpsi_current) +! call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii) +! do k=1,N_states +! if (ihpsi_current(k) == 0.d0) then +! ihpsi_current(k) = 1.d-32 +! endif +! lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k) +! lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii) * E2var(k)/E2(k) +! enddo +! enddo +! lambda_mrcc_pt2(0) = N_lambda_mrcc_pt2 +! lambda_mrcc_kept(0) = N_lambda_mrcc_pt3 +! print*,'N_det_non_ref = ',N_det_non_ref +! print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1) +! print*,'lambda max = ',maxval(dabs(lambda_mrcc)) +! print*,'Number of ignored determinants = ',i_pert_count +! +!END_PROVIDER + BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ] @@ -291,11 +351,11 @@ logical function is_generable(det1, det2, Nint) integer, intent(in) :: Nint integer(bit_kind) :: det1(Nint, 2), det2(Nint, 2) integer :: degree, f, exc(0:2, 2, 2), t - integer*2 :: h1, h2, p1, p2, s1, s2 + integer :: h1, h2, p1, p2, s1, s2 integer, external :: searchExc logical, external :: excEq double precision :: phase - integer*2 :: tmp_array(4) + integer :: tmp_array(4) is_generable = .false. call get_excitation(det1, det2, exc, degree, phase, Nint) @@ -306,7 +366,7 @@ logical function is_generable(det1, det2, Nint) end if if(degree > 2) stop "?22??" - call decode_exc_int2(exc,degree,h1,p1,h2,p2,s1,s2) + call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) if(degree == 1) then h2 = h1 @@ -394,7 +454,7 @@ integer function searchExc(excs, exc, n) use bitmasks integer, intent(in) :: n - integer*2,intent(in) :: excs(4,n), exc(4) + integer,intent(in) :: excs(4,n), exc(4) integer :: l, h, c integer, external :: excCmp logical, external :: excEq @@ -459,8 +519,8 @@ subroutine sort_exc(key, N_key) integer, intent(in) :: N_key - integer*2,intent(inout) :: key(4,N_key) - integer*2 :: tmp(4) + integer,intent(inout) :: key(4,N_key) + integer :: tmp(4) integer :: i,ni @@ -482,7 +542,7 @@ end subroutine logical function exc_inf(exc1, exc2) implicit none - integer*2,intent(in) :: exc1(4), exc2(4) + integer,intent(in) :: exc1(4), exc2(4) integer :: i exc_inf = .false. do i=1,4 @@ -504,9 +564,9 @@ subroutine tamise_exc(key, no, n, N_key) ! Uncodumented : TODO END_DOC integer,intent(in) :: no, n, N_key - integer*2,intent(inout) :: key(4, N_key) + integer,intent(inout) :: key(4, N_key) integer :: k,j - integer*2 :: tmp(4) + integer :: tmp(4) logical :: exc_inf integer :: ni @@ -535,8 +595,9 @@ end subroutine subroutine dec_exc(exc, h1, h2, p1, p2) implicit none - integer :: exc(0:2,2,2), s1, s2, degree - integer*2, intent(out) :: h1, h2, p1, p2 + integer, intent(in) :: exc(0:2,2,2) + integer, intent(out) :: h1, h2, p1, p2 + integer :: degree, s1, s2 degree = exc(0,1,1) + exc(0,1,2) @@ -547,7 +608,7 @@ subroutine dec_exc(exc, h1, h2, p1, p2) if(degree == 0) return - call decode_exc_int2(exc, degree, h1, p1, h2, p2, s1, s2) + call decode_exc(exc, degree, h1, p1, h2, p2, s1, s2) h1 += mo_tot_num * (s1-1) p1 += mo_tot_num * (s1-1) @@ -579,7 +640,7 @@ end subroutine &BEGIN_PROVIDER [ integer, N_ex_exists ] implicit none integer :: exc(0:2, 2, 2), degree, n, on, s, l, i - integer*2 :: h1, h2, p1, p2 + integer :: h1, h2, p1, p2 double precision :: phase logical,allocatable :: hh(:,:) , pp(:,:) @@ -632,12 +693,12 @@ END_PROVIDER double precision :: phase - double precision, allocatable :: rho_mrcc_init(:) + double precision, allocatable :: rho_mrcc_inact(:) integer :: a_coll, at_roww print *, "TI", hh_nex, N_det_non_ref - allocate(rho_mrcc_init(N_det_non_ref)) + allocate(rho_mrcc_inact(N_det_non_ref)) allocate(x_new(hh_nex)) allocate(x(hh_nex), AtB(hh_nex)) @@ -649,7 +710,7 @@ END_PROVIDER !$OMP private(at_row, a_col, i, j, r1, r2, wk, A_ind_mwen, A_val_mwen, a_coll, at_roww)& !$OMP shared(N_states,mrcc_col_shortcut, mrcc_N_col, AtB, mrcc_AtA_val, mrcc_AtA_ind, s, n_exc_active, active_pp_idx) - !$OMP DO schedule(dynamic, 100) + !$OMP DO schedule(static, 100) do at_roww = 1, n_exc_active ! hh_nex at_row = active_pp_idx(at_roww) do i=1,active_excitation_to_determinants_idx(0,at_roww) @@ -668,7 +729,7 @@ END_PROVIDER X(a_col) = AtB(a_col) end do - rho_mrcc_init = 0d0 + rho_mrcc_inact(:) = 0d0 allocate(lref(N_det_ref)) do hh = 1, hh_shortcut(0) @@ -692,29 +753,23 @@ END_PROVIDER X(pp) = AtB(pp) do II=1,N_det_ref if(lref(II) > 0) then - rho_mrcc_init(lref(II)) = psi_ref_coef(II,s) * X(pp) + rho_mrcc_inact(lref(II)) = psi_ref_coef(II,s) * X(pp) else if(lref(II) < 0) then - rho_mrcc_init(-lref(II)) = -psi_ref_coef(II,s) * X(pp) + rho_mrcc_inact(-lref(II)) = -psi_ref_coef(II,s) * X(pp) end if end do end do end do deallocate(lref) - do i=1,N_det_non_ref - rho_mrcc(i,s) = rho_mrcc_init(i) - enddo - x_new = x double precision :: factor, resold factor = 1.d0 resold = huge(1.d0) - do k=0,10*hh_nex + do k=0,hh_nex/4 res = 0.d0 - !$OMP PARALLEL default(shared) private(cx, i, a_col, a_coll) reduction(+:res) - !$OMP DO do a_coll = 1, n_exc_active a_col = active_pp_idx(a_coll) cx = 0.d0 @@ -725,102 +780,108 @@ END_PROVIDER res = res + (X_new(a_col) - X(a_col))*(X_new(a_col) - X(a_col)) X(a_col) = X_new(a_col) end do - !$OMP END DO - !$OMP END PARALLEL if (res > resold) then factor = factor * 0.5d0 endif + + if(iand(k, 127) == 0) then + print *, k, res, 1.d0 - res/resold + endif + + if ( res < 1d-10 ) then + exit + endif + if ( (res/resold > 0.99d0) ) then + exit + endif resold = res - - if(iand(k, 4095) == 0) then - print *, "res ", k, res - end if - - if(res < 1d-10) exit + end do dIj_unique(1:size(X), s) = X(1:size(X)) + print *, k, res, 1.d0 - res/resold - enddo - do s=1,N_states + do i=1,N_det_non_ref + rho_mrcc(i,s) = 0.d0 + enddo do a_coll=1,n_exc_active a_col = active_pp_idx(a_coll) do j=1,N_det_non_ref i = active_excitation_to_determinants_idx(j,a_coll) if (i==0) exit + if (rho_mrcc_inact(i) /= 0.d0) then + call debug_det(psi_non_ref(1,1,i),N_int) + stop + endif rho_mrcc(i,s) = rho_mrcc(i,s) + active_excitation_to_determinants_val(s,j,a_coll) * dIj_unique(a_col,s) enddo end do - norm = 0.d0 - do i=1,N_det_non_ref - norm = norm + rho_mrcc(i,s)*rho_mrcc(i,s) - enddo - ! Norm now contains the norm of A.X - + double precision :: norm2_ref, norm2_inact, a, b, c, Delta + ! Psi = Psi_ref + Psi_inactive + f*Psi_active + ! Find f to normalize Psi + + norm2_ref = 0.d0 do i=1,N_det_ref - norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s) + norm2_ref = norm2_ref + psi_ref_coef(i,s)*psi_ref_coef(i,s) enddo - ! Norm now contains the norm of Psi + A.X - + + a = 0.d0 + do i=1,N_det_non_ref + a = a + rho_mrcc(i,s)*rho_mrcc(i,s) + enddo + + norm = a + norm2_ref print *, "norm : ", sqrt(norm) - enddo + + norm = sqrt((1.d0-norm2_ref)/a) + + ! Renormalize Psi+A.X + do i=1,N_det_non_ref + rho_mrcc(i,s) = rho_mrcc(i,s) * norm + enddo + +!norm = norm2_ref +!do i=1,N_det_non_ref +! norm = norm + rho_mrcc(i,s)**2 +!enddo +!print *, 'check', norm +!stop + - do s=1,N_states norm = 0.d0 - double precision :: f + double precision :: f, g, gmax + gmax = maxval(dabs(psi_non_ref_coef(:,s))) do i=1,N_det_non_ref - if (rho_mrcc(i,s) == 0.d0) then - rho_mrcc(i,s) = 1.d-32 - endif - if (lambda_type == 2) then f = 1.d0 else + if (rho_mrcc(i,s) == 0.d0) then + cycle + endif ! f is such that f.\tilde{c_i} = c_i f = psi_non_ref_coef(i,s) / rho_mrcc(i,s) ! Avoid numerical instabilities - f = min(f,2.d0) - f = max(f,-2.d0) + g = 2.d0+100.d0*exp(-20.d0*dabs(psi_non_ref_coef(i,s)/gmax)) + f = min(f, g) + f = max(f,-g) + endif - norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s) + norm = norm + (rho_mrcc(i,s)*f)**2 rho_mrcc(i,s) = f enddo - ! norm now contains the norm of |T.Psi_0> - ! rho_mrcc now contains the f factors + ! rho_mrcc now contains the mu_i factors - f = 1.d0/norm - ! f now contains 1/ - - norm = 1.d0 - do i=1,N_det_ref - norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s) - enddo - ! norm now contains - f = dsqrt(f*norm) - ! f normalises T.Psi_0 such that (1+T)|Psi> is normalized - - norm = norm*f print *, 'norm of |T Psi_0> = ', dsqrt(norm) - if (dsqrt(norm) > 1.d0) then + if (norm > 1.d0) then stop 'Error : Norm of the SD larger than the norm of the reference.' endif - do i=1,N_det_ref - norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s) - enddo - - do i=1,N_det_non_ref - rho_mrcc(i,s) = rho_mrcc(i,s) * f - enddo - ! rho_mrcc now contains the product of the scaling factors and the - ! normalization constant - end do END_PROVIDER @@ -845,6 +906,53 @@ END_PROVIDER +!double precision function f_fit(x) +! implicit none +! double precision :: x +! f_fit = 0.d0 +! return +! if (x < 0.d0) then +! f_fit = 0.d0 +! else if (x < 1.d0) then +! f_fit = 1.d0/0.367879441171442 * ( x**2 * exp(-x**2)) +! else +! f_fit = 1.d0 +! endif +!end +! +!double precision function get_dij_index(II, i, s, Nint) +! integer, intent(in) :: II, i, s, Nint +! double precision, external :: get_dij +! double precision :: HIi, phase, c, a, b, d +! +! call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi) +! call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int) +! +! a = lambda_pert(s,i) +! b = lambda_mrcc(s,i) +! c = f_fit(a/b) +! +! d = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase* rho_mrcc(i,s) +! +! c = f_fit(a*HIi/d) +! +! get_dij_index = HIi * a * c + (1.d0 - c) * d +! get_dij_index = d +! return +! +! if(lambda_type == 0) then +! call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int) +! get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase +! get_dij_index = get_dij_index * rho_mrcc(i,s) +! else if(lambda_type == 1) then +! call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi) +! get_dij_index = HIi * lambda_mrcc(s, i) +! else if(lambda_type == 2) then +! call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int) +! get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase +! get_dij_index = get_dij_index * rho_mrcc(i,s) +! end if +!end function double precision function get_dij_index(II, i, s, Nint) integer, intent(in) :: II, i, s, Nint @@ -872,11 +980,11 @@ double precision function get_dij(det1, det2, s, Nint) integer, intent(in) :: s, Nint integer(bit_kind) :: det1(Nint, 2), det2(Nint, 2) integer :: degree, f, exc(0:2, 2, 2), t - integer*2 :: h1, h2, p1, p2, s1, s2 + integer :: h1, h2, p1, p2, s1, s2 integer, external :: searchExc logical, external :: excEq double precision :: phase - integer*2 :: tmp_array(4) + integer :: tmp_array(4) get_dij = 0d0 call get_excitation(det1, det2, exc, degree, phase, Nint) @@ -885,7 +993,7 @@ double precision function get_dij(det1, det2, s, Nint) stop "get_dij" end if - call decode_exc_int2(exc,degree,h1,p1,h2,p2,s1,s2) + call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) if(degree == 1) then h2 = h1 @@ -918,8 +1026,8 @@ double precision function get_dij(det1, det2, s, Nint) end function - BEGIN_PROVIDER [ integer*2, hh_exists, (4, N_hh_exists) ] -&BEGIN_PROVIDER [ integer*2, pp_exists, (4, N_pp_exists) ] + BEGIN_PROVIDER [ integer, hh_exists, (4, N_hh_exists) ] +&BEGIN_PROVIDER [ integer, pp_exists, (4, N_pp_exists) ] &BEGIN_PROVIDER [ integer, hh_shortcut, (0:N_hh_exists + 1) ] &BEGIN_PROVIDER [ integer, hh_nex ] implicit none @@ -934,9 +1042,9 @@ end function ! hh_nex : Total number of excitation operators ! END_DOC - integer*2,allocatable :: num(:,:) + integer,allocatable :: num(:,:) integer :: exc(0:2, 2, 2), degree, n, on, s, l, i - integer*2 :: h1, h2, p1, p2 + integer :: h1, h2, p1, p2 double precision :: phase logical, external :: excEq @@ -962,24 +1070,40 @@ end function hh_shortcut(0) = 1 hh_shortcut(1) = 1 - hh_exists(:,1) = (/1_2, num(1,1), 1_2, num(2,1)/) - pp_exists(:,1) = (/1_2, num(3,1), 1_2, num(4,1)/) + hh_exists(:,1) = (/1, num(1,1), 1, num(2,1)/) + pp_exists(:,1) = (/1, num(3,1), 1, num(4,1)/) s = 1 do i=2,n if(.not. excEq(num(1,i), num(1,s))) then s += 1 num(:, s) = num(:, i) - pp_exists(:,s) = (/1_2, num(3,s), 1_2, num(4,s)/) + pp_exists(:,s) = (/1, num(3,s), 1, num(4,s)/) if(hh_exists(2, hh_shortcut(0)) /= num(1,s) .or. & hh_exists(4, hh_shortcut(0)) /= num(2,s)) then hh_shortcut(0) += 1 hh_shortcut(hh_shortcut(0)) = s - hh_exists(:,hh_shortcut(0)) = (/1_2, num(1,s), 1_2, num(2,s)/) + hh_exists(:,hh_shortcut(0)) = (/1, num(1,s), 1, num(2,s)/) end if end if end do hh_shortcut(hh_shortcut(0)+1) = s+1 + if (hh_shortcut(0) > N_hh_exists) then + print *, 'Error in ', irp_here + print *, 'hh_shortcut(0) :', hh_shortcut(0) + print *, 'N_hh_exists : ', N_hh_exists + print *, 'Is your active space defined?' + stop + endif + + if (hh_shortcut(hh_shortcut(0)+1)-1 > N_pp_exists) then + print *, 'Error 1 in ', irp_here + print *, 'hh_shortcut(hh_shortcut(0)+1)-1 :', hh_shortcut(hh_shortcut(0)+1)-1 + print *, 'N_pp_exists : ', N_pp_exists + print *, 'Is your active space defined?' + stop + endif + do s=2,4,2 do i=1,hh_shortcut(0) if(hh_exists(s, i) == 0) then @@ -990,6 +1114,7 @@ end function end if end do + do i=1,hh_shortcut(hh_shortcut(0)+1)-1 if(pp_exists(s, i) == 0) then pp_exists(s-1, i) = 0 @@ -1005,7 +1130,7 @@ END_PROVIDER logical function excEq(exc1, exc2) implicit none - integer*2, intent(in) :: exc1(4), exc2(4) + integer, intent(in) :: exc1(4), exc2(4) integer :: i excEq = .false. do i=1, 4 @@ -1017,7 +1142,7 @@ end function integer function excCmp(exc1, exc2) implicit none - integer*2, intent(in) :: exc1(4), exc2(4) + integer, intent(in) :: exc1(4), exc2(4) integer :: i excCmp = 0 do i=1, 4 @@ -1036,8 +1161,8 @@ subroutine apply_hole_local(det, exc, res, ok, Nint) use bitmasks implicit none integer, intent(in) :: Nint - integer*2, intent(in) :: exc(4) - integer*2 :: s1, s2, h1, h2 + integer, intent(in) :: exc(4) + integer :: s1, s2, h1, h2 integer(bit_kind),intent(in) :: det(Nint, 2) integer(bit_kind),intent(out) :: res(Nint, 2) logical, intent(out) :: ok @@ -1073,8 +1198,8 @@ subroutine apply_particle_local(det, exc, res, ok, Nint) use bitmasks implicit none integer, intent(in) :: Nint - integer*2, intent(in) :: exc(4) - integer*2 :: s1, s2, p1, p2 + integer, intent(in) :: exc(4) + integer :: s1, s2, p1, p2 integer(bit_kind),intent(in) :: det(Nint, 2) integer(bit_kind),intent(out) :: res(Nint, 2) logical, intent(out) :: ok diff --git a/plugins/MRPT_Utils/energies_cas.irp.f b/plugins/MRPT_Utils/energies_cas.irp.f index ac399ce7..dd79edbe 100644 --- a/plugins/MRPT_Utils/energies_cas.irp.f +++ b/plugins/MRPT_Utils/energies_cas.irp.f @@ -898,7 +898,7 @@ END_PROVIDER enddo print*, '***' do i = 1, N_det+1 - write(*,'(100(F16.10,X))')H_matrix(i,:) + write(*,'(100(F16.10,1X))')H_matrix(i,:) enddo call lapack_diag(eigenvalues,eigenvectors,H_matrix,size(H_matrix,1),N_det+1) corr_e_from_1h1p(state_target) += eigenvalues(1) - energy_cas_dyall(state_target) @@ -919,15 +919,15 @@ END_PROVIDER norm += psi_in_out_coef(i,state_target) * psi_in_out_coef(i,state_target) enddo print*, 'Coef ' - write(*,'(100(X,F16.10))')psi_coef(1:N_det,state_target) - write(*,'(100(X,F16.10))')psi_in_out_coef(:,state_target) + write(*,'(100(1X,F16.10))')psi_coef(1:N_det,state_target) + write(*,'(100(1X,F16.10))')psi_in_out_coef(:,state_target) double precision :: coef_tmp(N_det) do i = 1, N_det coef_tmp(i) = psi_coef(i,1) * interact_psi0(i) / delta_e_alpha_beta(i,ispin) enddo - write(*,'(100(X,F16.10))')coef_tmp(:) + write(*,'(100(1X,F16.10))')coef_tmp(:) print*, 'naked interactions' - write(*,'(100(X,F16.10))')interact_psi0(:) + write(*,'(100(1X,F16.10))')interact_psi0(:) print*, '' print*, 'norm ',norm @@ -953,10 +953,10 @@ END_PROVIDER enddo enddo print*, '***' - write(*,'(100(X,F16.10))') - write(*,'(100(X,F16.10))')delta_e_alpha_beta(:,2) - ! write(*,'(100(X,F16.10))')one_anhil_one_creat_inact_virt_bis(iorb,vorb,:,1,:) - ! write(*,'(100(X,F16.10))')one_anhil_one_creat_inact_virt_bis(iorb,vorb,:,2,:) + write(*,'(100(1X,F16.10))') + write(*,'(100(1X,F16.10))')delta_e_alpha_beta(:,2) + ! write(*,'(100(1X,F16.10))')one_anhil_one_creat_inact_virt_bis(iorb,vorb,:,1,:) + ! write(*,'(100(1X,F16.10))')one_anhil_one_creat_inact_virt_bis(iorb,vorb,:,2,:) print*, '---------------------------------------------------------------------------' enddo enddo @@ -1089,11 +1089,11 @@ subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from print*, 'e corr perturb EN',accu(state_target) print*, '' print*, 'coef diagonalized' - write(*,'(100(F16.10,X))')psi_in_out_coef(:,state_target) + write(*,'(100(F16.10,1X))')psi_in_out_coef(:,state_target) print*, 'coef_perturb' - write(*,'(100(F16.10,X))')coef_perturb(:) + write(*,'(100(F16.10,1X))')coef_perturb(:) print*, 'coef_perturb EN' - write(*,'(100(F16.10,X))')coef_perturb_bis(:) + write(*,'(100(F16.10,1X))')coef_perturb_bis(:) endif integer :: k do k = 1, N_det diff --git a/plugins/MRPT_Utils/excitations_cas.irp.f b/plugins/MRPT_Utils/excitations_cas.irp.f index 10cfe7c0..491cda58 100644 --- a/plugins/MRPT_Utils/excitations_cas.irp.f +++ b/plugins/MRPT_Utils/excitations_cas.irp.f @@ -22,7 +22,7 @@ subroutine apply_exc_to_psi(orb,hole_particle,spin_exc, & integer :: elec_num_tab_local(2) integer :: i,j,accu_elec,k - integer :: det_tmp(N_int), det_tmp_bis(N_int) + integer(bit_kind) :: det_tmp(N_int), det_tmp_bis(N_int) double precision :: phase double precision :: norm_factor diff --git a/plugins/MRPT_Utils/new_way_second_order_coef.irp.f b/plugins/MRPT_Utils/new_way_second_order_coef.irp.f index 4c12dbe1..ce3a74c8 100644 --- a/plugins/MRPT_Utils/new_way_second_order_coef.irp.f +++ b/plugins/MRPT_Utils/new_way_second_order_coef.irp.f @@ -210,7 +210,7 @@ subroutine give_2h1p_contrib_sec_order(matrix_2h1p) ! < det_tmp | H | det_tmp_bis > = F_{aorb,borb} hab = (fock_operator_local(aorb,borb,kspin) ) * phase - if(isnan(hab))then + if(hab /= hab)then ! check NaN print*, '1' stop endif @@ -255,7 +255,7 @@ subroutine give_2h1p_contrib_sec_order(matrix_2h1p) call get_mono_excitation(det_tmp,det_tmp_bis,exc,phase,N_int) ! ! < det_tmp | H | det_tmp_bis > = F_{aorb,borb} hab = fock_operator_local(aorb,borb,kspin) * phase - if(isnan(hab))then + if(hab /= hab)then ! check NaN print*, '2' stop endif diff --git a/plugins/Molden/.gitignore b/plugins/Molden/.gitignore deleted file mode 100644 index dad27c9b..00000000 --- a/plugins/Molden/.gitignore +++ /dev/null @@ -1,18 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Electrons -Ezfio_files -IRPF90_man -IRPF90_temp -MO_Basis -Makefile -Makefile.depend -Nuclei -Utils -ezfio_interface.irp.f -irpf90.make -irpf90_entities -print_mo -tags \ No newline at end of file diff --git a/plugins/Perturbation/.gitignore b/plugins/Perturbation/.gitignore deleted file mode 100644 index effe9ffc..00000000 --- a/plugins/Perturbation/.gitignore +++ /dev/null @@ -1,26 +0,0 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -build.ninja -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Ezfio_files -Determinants -Integrals_Monoelec -MO_Basis -Utils -Pseudo -Properties -Bitmask -AO_Basis -Electrons -MOGuess -Nuclei -Hartree_Fock -Integrals_Bielec \ No newline at end of file diff --git a/plugins/Properties/.gitignore b/plugins/Properties/.gitignore deleted file mode 100644 index b2f0a113..00000000 --- a/plugins/Properties/.gitignore +++ /dev/null @@ -1,25 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -Determinants -Electrons -Ezfio_files -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MO_Basis -Makefile -Makefile.depend -Nuclei -Pseudo -Utils -ZMQ -ezfio_interface.irp.f -irpf90.make -irpf90_entities -print_hcc -print_mulliken -tags \ No newline at end of file diff --git a/plugins/Properties/delta_rho.irp.f b/plugins/Properties/delta_rho.irp.f index 7803ba3d..8fd08246 100644 --- a/plugins/Properties/delta_rho.irp.f +++ b/plugins/Properties/delta_rho.irp.f @@ -6,7 +6,7 @@ z_min = 0.d0 z_max = 10.d0 delta_z = 0.005d0 - N_z_pts = (z_max - z_min)/delta_z + N_z_pts = int( (z_max - z_min)/delta_z ) print*,'N_z_pts = ',N_z_pts END_PROVIDER diff --git a/plugins/Properties/hyperfine_constants.irp.f b/plugins/Properties/hyperfine_constants.irp.f index 6fa39278..91b26dc8 100644 --- a/plugins/Properties/hyperfine_constants.irp.f +++ b/plugins/Properties/hyperfine_constants.irp.f @@ -151,7 +151,7 @@ subroutine print_hcc integer :: i,j print*,'Z AU GAUSS MHZ cm^-1' do i = 1, nucl_num - write(*,'(I2,X,F4.1,X,4(F16.6,X))')i,nucl_charge(i),spin_density_at_nucleous(i),iso_hcc_gauss(i),iso_hcc_mhz(i),iso_hcc_cm_1(i) + write(*,'(I2,1X,F4.1,1X,4(F16.6,1X))')i,nucl_charge(i),spin_density_at_nucleous(i),iso_hcc_gauss(i),iso_hcc_mhz(i),iso_hcc_cm_1(i) enddo end diff --git a/plugins/Properties/mulliken.irp.f b/plugins/Properties/mulliken.irp.f index deeb90bf..68b620c5 100644 --- a/plugins/Properties/mulliken.irp.f +++ b/plugins/Properties/mulliken.irp.f @@ -126,7 +126,7 @@ subroutine print_mulliken_sd accu = 0.d0 do i = 1, ao_num accu += spin_gross_orbital_product(i) - write(*,'(X,I3,X,A4,X,I2,X,A4,X,F10.7)')i,trim(element_name(int(nucl_charge(ao_nucl(i))))),ao_nucl(i),trim(l_to_charater(ao_l(i))),spin_gross_orbital_product(i) + write(*,'(1X,I3,1X,A4,1X,I2,1X,A4,1X,F10.7)')i,trim(element_name(int(nucl_charge(ao_nucl(i))))),ao_nucl(i),trim(l_to_charater(ao_l(i))),spin_gross_orbital_product(i) enddo print*,'sum = ',accu accu = 0.d0 @@ -142,7 +142,7 @@ subroutine print_mulliken_sd accu = 0.d0 do i = 0, ao_l_max accu += spin_population_angular_momentum_per_atom(i,j) - write(*,'(XX,I3,XX,A4,X,A4,X,F10.7)')j,trim(element_name(int(nucl_charge(j)))),trim(l_to_charater(i)),spin_population_angular_momentum_per_atom(i,j) + write(*,'(1X,I3,1X,A4,1X,A4,1X,F10.7)')j,trim(element_name(int(nucl_charge(j)))),trim(l_to_charater(i)),spin_population_angular_momentum_per_atom(i,j) print*,'sum = ',accu enddo enddo diff --git a/plugins/Psiref_CAS/.gitignore b/plugins/Psiref_CAS/.gitignore deleted file mode 100644 index d79d94d9..00000000 --- a/plugins/Psiref_CAS/.gitignore +++ /dev/null @@ -1,26 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -Davidson -Determinants -Electrons -Ezfio_files -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MO_Basis -Makefile -Makefile.depend -Nuclei -Pseudo -Psiref_Utils -Utils -ZMQ -ezfio_interface.irp.f -irpf90.make -irpf90_entities -overwrite_with_cas -tags \ No newline at end of file diff --git a/plugins/Psiref_CAS/psi_ref.irp.f b/plugins/Psiref_CAS/psi_ref.irp.f index d3b6c28f..87439764 100644 --- a/plugins/Psiref_CAS/psi_ref.irp.f +++ b/plugins/Psiref_CAS/psi_ref.irp.f @@ -67,3 +67,37 @@ END_PROVIDER END_PROVIDER + BEGIN_PROVIDER [double precision, norm_psi_ref, (N_states)] +&BEGIN_PROVIDER [double precision, inv_norm_psi_ref, (N_states)] + implicit none + integer :: i,j + norm_psi_ref = 0.d0 + do j = 1, N_states + do i = 1, N_det_ref + norm_psi_ref(j) += psi_ref_coef(i,j) * psi_ref_coef(i,j) + enddo + inv_norm_psi_ref(j) = 1.d0/(dsqrt(norm_psi_Ref(j))) + print *, inv_norm_psi_ref(j) + enddo + + END_PROVIDER + + BEGIN_PROVIDER [double precision, psi_ref_coef_interm_norm, (N_det_ref,N_states)] + implicit none + integer :: i,j + do j = 1, N_states + do i = 1, N_det_ref + psi_ref_coef_interm_norm(i,j) = inv_norm_psi_ref(j) * psi_ref_coef(i,j) + enddo + enddo + END_PROVIDER + + BEGIN_PROVIDER [double precision, psi_non_ref_coef_interm_norm, (N_det_non_ref,N_states)] + implicit none + integer :: i,j + do j = 1, N_states + do i = 1, N_det_non_ref + psi_non_ref_coef_interm_norm(i,j) = psi_non_ref_coef(i,j) * inv_norm_psi_ref(j) + enddo + enddo + END_PROVIDER diff --git a/plugins/Psiref_Utils/.gitignore b/plugins/Psiref_Utils/.gitignore deleted file mode 100644 index d98a4abc..00000000 --- a/plugins/Psiref_Utils/.gitignore +++ /dev/null @@ -1,29 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -Determinants -Electrons -Ezfio_files -Generators_full -Hartree_Fock -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MOGuess -MO_Basis -Makefile -Makefile.depend -Nuclei -Perturbation -Properties -Pseudo -Selectors_full -Utils -ezfio_interface.irp.f -irpf90.make -irpf90_entities -mrcc_general -tags \ No newline at end of file diff --git a/plugins/Psiref_Utils/psi_ref_utils.irp.f b/plugins/Psiref_Utils/psi_ref_utils.irp.f index c4147ebc..95c993f0 100644 --- a/plugins/Psiref_Utils/psi_ref_utils.irp.f +++ b/plugins/Psiref_Utils/psi_ref_utils.irp.f @@ -98,8 +98,7 @@ END_PROVIDER enddo N_det_non_ref = i_non_ref if (N_det_non_ref < 1) then - print *, 'Error : All determinants are in the reference' - stop -1 + print *, 'Warning : All determinants are in the reference' endif END_PROVIDER diff --git a/plugins/QmcChem/.gitignore b/plugins/QmcChem/.gitignore deleted file mode 100644 index 5f364702..00000000 --- a/plugins/QmcChem/.gitignore +++ /dev/null @@ -1,25 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -Determinants -Electrons -Ezfio_files -IRPF90_man -IRPF90_temp -Integrals_Bielec -Integrals_Monoelec -MO_Basis -Makefile -Makefile.depend -Nuclei -Pseudo -Utils -ZMQ -ezfio_interface.irp.f -irpf90.make -irpf90_entities -save_for_qmcchem -tags -target_pt2_qmc \ No newline at end of file diff --git a/plugins/Selectors_full/.gitignore b/plugins/Selectors_full/.gitignore deleted file mode 100644 index 8d85dede..00000000 --- a/plugins/Selectors_full/.gitignore +++ /dev/null @@ -1,25 +0,0 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -build.ninja -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Ezfio_files -Determinants -Integrals_Monoelec -MO_Basis -Utils -Pseudo -Bitmask -AO_Basis -Electrons -MOGuess -Nuclei -Hartree_Fock -Integrals_Bielec \ No newline at end of file diff --git a/plugins/Selectors_no_sorted/.gitignore b/plugins/Selectors_no_sorted/.gitignore deleted file mode 100644 index 955ad80c..00000000 --- a/plugins/Selectors_no_sorted/.gitignore +++ /dev/null @@ -1,13 +0,0 @@ -# -# Do not modify this file. Add your ignored files to the gitignore -# (without the dot at the beginning) file. -# -IRPF90_temp -IRPF90_man -irpf90.make -tags -Makefile.depend -irpf90_entities -build.ninja -.ninja_log -.ninja_deps diff --git a/plugins/SingleRefMethod/.gitignore b/plugins/SingleRefMethod/.gitignore deleted file mode 100644 index d85c570a..00000000 --- a/plugins/SingleRefMethod/.gitignore +++ /dev/null @@ -1,19 +0,0 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -build.ninja -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Ezfio_files -MO_Basis -Utils -Bitmask -AO_Basis -Electrons -Nuclei \ No newline at end of file diff --git a/plugins/analyze_wf/NEEDED_CHILDREN_MODULES b/plugins/analyze_wf/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..aae89501 --- /dev/null +++ b/plugins/analyze_wf/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Determinants diff --git a/plugins/analyze_wf/README.rst b/plugins/analyze_wf/README.rst new file mode 100644 index 00000000..179e407d --- /dev/null +++ b/plugins/analyze_wf/README.rst @@ -0,0 +1,12 @@ +========== +analyze_wf +========== + +Needed Modules +============== +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. +Documentation +============= +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. diff --git a/plugins/analyze_wf/analyze_wf.irp.f b/plugins/analyze_wf/analyze_wf.irp.f new file mode 100644 index 00000000..7d005a05 --- /dev/null +++ b/plugins/analyze_wf/analyze_wf.irp.f @@ -0,0 +1,70 @@ +program analyze_wf + implicit none + BEGIN_DOC +! Wave function analyzis + END_DOC + read_wf = .True. + SOFT_TOUCH read_wf + call run() +end + +subroutine run + implicit none + integer :: istate, i + integer :: class(0:mo_tot_num,5) + double precision :: occupation(mo_tot_num) + + write(*,'(A)') 'MO Occupation' + write(*,'(A)') '=============' + write(*,'(A)') '' + do istate=1,N_states + call get_occupation_from_dets(occupation,istate) + write(*,'(A)') '' + write(*,'(A,I3)'), 'State ', istate + write(*,'(A)') '---------------' + write(*,'(A)') '' + write (*,'(A)') '======== ================' + class = 0 + do i=1,mo_tot_num + write (*,'(I8,X,F16.10)') i, occupation(i) + if (occupation(i) > 1.999d0) then + class(0,1) += 1 + class( class(0,1), 1) = i + else if (occupation(i) > 1.97d0) then + class(0,2) += 1 + class( class(0,2), 2) = i + else if (occupation(i) < 0.001d0) then + class(0,5) += 1 + class( class(0,5), 5) = i + else if (occupation(i) < 0.03d0) then + class(0,4) += 1 + class( class(0,4), 4) = i + else + class(0,3) += 1 + class( class(0,3), 3) = i + endif + enddo + write (*,'(A)') '======== ================' + write (*,'(A)') '' + + write (*,'(A)') 'Suggested classes' + write (*,'(A)') '-----------------' + write (*,'(A)') '' + write (*,'(A)') 'Core :' + write (*,*) (class(i,1), ',', i=1,class(0,1)) + write (*,*) '' + write (*,'(A)') 'Inactive :' + write (*,*) (class(i,2), ',', i=1,class(0,2)) + write (*,'(A)') '' + write (*,'(A)') 'Active :' + write (*,*) (class(i,3), ',', i=1,class(0,3)) + write (*,'(A)') '' + write (*,'(A)') 'Virtual :' + write (*,*) (class(i,4), ',', i=1,class(0,4)) + write (*,'(A)') '' + write (*,'(A)') 'Deleted :' + write (*,*) (class(i,5), ',', i=1,class(0,5)) + write (*,'(A)') '' + enddo + +end diff --git a/plugins/analyze_wf/occupation.irp.f b/plugins/analyze_wf/occupation.irp.f new file mode 100644 index 00000000..d426dc14 --- /dev/null +++ b/plugins/analyze_wf/occupation.irp.f @@ -0,0 +1,23 @@ +subroutine get_occupation_from_dets(occupation, istate) + implicit none + double precision, intent(out) :: occupation(mo_tot_num) + integer, intent(in) :: istate + BEGIN_DOC + ! Returns the average occupation of the MOs + END_DOC + integer :: i,j, ispin + integer :: list(N_int*bit_kind_size,2) + integer :: n_elements(2) + double precision :: c + + occupation = 0.d0 + do i=1,N_det + c = psi_coef(i,istate)*psi_coef(i,istate) + call bitstring_to_list_ab(psi_det(1,1,i), list, n_elements, N_int) + do ispin=1,2 + do j=1,n_elements(ispin) + occupation( list(j,ispin) ) += c + enddo + enddo + enddo +end diff --git a/plugins/loc_cele/.gitignore b/plugins/loc_cele/.gitignore deleted file mode 100644 index 6c8b96df..00000000 --- a/plugins/loc_cele/.gitignore +++ /dev/null @@ -1,18 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Electrons -Ezfio_files -IRPF90_man -IRPF90_temp -MO_Basis -Makefile -Makefile.depend -Nuclei -Utils -ezfio_interface.irp.f -irpf90.make -irpf90_entities -loc_cele -tags \ No newline at end of file diff --git a/plugins/mrcepa0/.gitignore b/plugins/mrcepa0/.gitignore deleted file mode 100644 index 7ac9fbf6..00000000 --- a/plugins/mrcepa0/.gitignore +++ /dev/null @@ -1,5 +0,0 @@ -IRPF90_temp/ -IRPF90_man/ -irpf90.make -irpf90_entities -tags \ No newline at end of file diff --git a/plugins/mrcepa0/EZFIO.cfg b/plugins/mrcepa0/EZFIO.cfg index b64637e6..53519ec7 100644 --- a/plugins/mrcepa0/EZFIO.cfg +++ b/plugins/mrcepa0/EZFIO.cfg @@ -14,6 +14,12 @@ type: double precision doc: Calculated energy with PT2 contribution interface: ezfio +[perturbative_triples] +type: logical +doc: Compute perturbative contribution of the Triples +interface: ezfio,provider,ocaml +default: false + [energy] type: double precision doc: Calculated energy diff --git a/plugins/mrcepa0/dressing.irp.f b/plugins/mrcepa0/dressing.irp.f index 3579e3c8..2820750f 100644 --- a/plugins/mrcepa0/dressing.irp.f +++ b/plugins/mrcepa0/dressing.irp.f @@ -13,6 +13,7 @@ use bitmasks integer(bit_kind),allocatable :: buf(:,:,:) logical :: ok logical, external :: detEq + integer, external :: omp_get_thread_num delta_ij_mrcc = 0d0 delta_ii_mrcc = 0d0 @@ -23,7 +24,7 @@ use bitmasks !$OMP PARALLEL DO default(none) schedule(dynamic) & !$OMP shared(psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) & !$OMP shared(N_det_non_ref, N_det_ref, delta_ii_mrcc, delta_ij_mrcc, delta_ii_s2_mrcc, delta_ij_s2_mrcc) & - !$OMP private(h, n, mask, omask, buf, ok, iproc) + !$OMP private(h, n, mask, omask, buf, ok, iproc) do gen= 1, N_det_generators allocate(buf(N_int, 2, N_det_non_ref)) iproc = omp_get_thread_num() + 1 @@ -37,7 +38,7 @@ use bitmasks do p=hh_shortcut(h), hh_shortcut(h+1)-1 call apply_particle_local(mask, pp_exists(1, p), buf(1,1,n), ok, N_int) if(ok) n = n + 1 - if(n > N_det_non_ref) stop "MRCC..." + if(n > N_det_non_ref) stop "Buffer too small in MRCC..." end do n = n - 1 @@ -74,9 +75,9 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen logical :: good, fullMatch integer(bit_kind),allocatable :: tq(:,:,:) - integer :: N_tq, c_ref ,degree + integer :: N_tq, c_ref ,degree1, degree2, degree - double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states) + double precision :: hIk, hla, hIl, sla, dIk(N_states), dka(N_states), dIa(N_states), hka double precision, allocatable :: dIa_hla(:,:), dIa_sla(:,:) double precision :: haj, phase, phase2 double precision :: f(N_states), ci_inv(N_states) @@ -99,6 +100,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen !double precision, external :: get_dij, get_dij_index + leng = max(N_det_generators, N_det_non_ref) allocate(miniList(Nint, 2, leng), tq(Nint,2,n_selected), idx_minilist(leng), hij_cache(N_det_non_ref), sij_cache(N_det_non_ref)) allocate(idx_alpha(0:psi_det_size), degree_alpha(psi_det_size)) @@ -189,17 +191,25 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen end do end if + if (perturbative_triples) then + double precision :: Delta_E_inv(N_states) + double precision, external :: diag_H_mat_elem + do i_state=1,N_states + Delta_E_inv(i_state) = 1.d0 / (psi_ref_energy_diagonalized(i_state) - diag_H_mat_elem(tq(1,1,i_alpha),N_int) ) + enddo + endif do l_sd=1,idx_alpha(0) k_sd = idx_alpha(l_sd) call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hij_cache(k_sd)) call get_s2(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,sij_cache(k_sd)) enddo + ! |I> do i_I=1,N_det_ref ! Find triples and quadruple grand parents - call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree,Nint) - if (degree > 4) then + call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree1,Nint) + if (degree1 > 4) then cycle endif @@ -209,77 +219,57 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen ! |alpha> do k_sd=1,idx_alpha(0) - ! Loop if lambda == 0 - logical :: loop -! loop = .True. -! do i_state=1,N_states -! if (lambda_mrcc(i_state,idx_alpha(k_sd)) /= 0.d0) then -! loop = .False. -! exit -! endif -! enddo -! if (loop) then -! cycle -! endif - + call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint) if (degree > 2) then cycle endif - + ! - ! - !hIk = hij_mrcc(idx_alpha(k_sd),i_I) - ! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),Nint,hIk) - - do i_state=1,N_states - dIK(i_state) = dij(i_I, idx_alpha(k_sd), i_state) - !dIk(i_state) = get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,idx_alpha(k_sd)), N_int) !!hIk * lambda_mrcc(i_state,idx_alpha(k_sd)) - !dIk(i_state) = psi_non_ref_coef(idx_alpha(k_sd), i_state) / psi_ref_coef(i_I, i_state) - enddo - ! |l> = Exc(k -> alpha) |I> - call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint) - call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) + call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree2,phase,Nint) + call decode_exc(exc,degree2,h1,p1,h2,p2,s1,s2) do k=1,N_int tmp_det(k,1) = psi_ref(k,1,i_I) tmp_det(k,2) = psi_ref(k,2,i_I) enddo logical :: ok call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, Nint) - if(.not. ok) cycle + if (perturbative_triples) then + ok = ok .and. ( (degree2 /= 1).and.(degree /=1) ) + endif + + do i_state=1,N_states + dIK(i_state) = dij(i_I, idx_alpha(k_sd), i_state) + enddo ! do i_state=1,N_states dka(i_state) = 0.d0 enddo - do l_sd=k_sd+1,idx_alpha(0) - call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint) - if (degree == 0) then - -! loop = .True. -! do i_state=1,N_states -! if (lambda_mrcc(i_state,idx_alpha(l_sd)) /= 0.d0) then -! loop = .False. -! exit -! endif -! enddo - loop = .false. - if (.not.loop) then + + if (ok) then + do l_sd=k_sd+1,idx_alpha(0) + call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint) + if (degree == 0) then call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint) - hIl = hij_mrcc(idx_alpha(l_sd),i_I) -! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl) do i_state=1,N_states dka(i_state) = dij(i_I, idx_alpha(l_sd), i_state) * phase * phase2 - !dka(i_state) = get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,idx_alpha(l_sd)), N_int) * phase * phase2 !hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2 - !dka(i_state) = psi_non_ref_coef(idx_alpha(l_sd), i_state) / psi_ref_coef(i_I, i_state) * phase * phase2 enddo + exit endif + enddo + + else if (perturbative_triples) then + + hka = hij_cache(idx_alpha(k_sd)) + do i_state=1,N_states + dka(i_state) = hka * Delta_E_inv(i_state) + enddo + + endif - exit - endif - enddo do i_state=1,N_states dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state) enddo @@ -292,32 +282,35 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen k_sd = idx_alpha(l_sd) hla = hij_cache(k_sd) sla = sij_cache(k_sd) -! call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hla) do i_state=1,N_states dIa_hla(i_state,k_sd) = dIa(i_state) * hla dIa_sla(i_state,k_sd) = dIa(i_state) * sla enddo enddo - call omp_set_lock( psi_ref_lock(i_I) ) do i_state=1,N_states if(dabs(psi_ref_coef(i_I,i_state)).ge.1.d-3)then do l_sd=1,idx_alpha(0) k_sd = idx_alpha(l_sd) + !$OMP ATOMIC delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd) + !$OMP ATOMIC delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd) + !$OMP ATOMIC delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + dIa_sla(i_state,k_sd) + !$OMP ATOMIC delta_ii_s2_(i_state,i_I) = delta_ii_s2_(i_state,i_I) - dIa_sla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd) enddo else delta_ii_(i_state,i_I) = 0.d0 do l_sd=1,idx_alpha(0) k_sd = idx_alpha(l_sd) + !$OMP ATOMIC delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0*dIa_hla(i_state,k_sd) + !$OMP ATOMIC delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + 0.5d0*dIa_sla(i_state,k_sd) enddo endif enddo - call omp_unset_lock( psi_ref_lock(i_I) ) enddo enddo deallocate (dIa_hla,dIa_sla,hij_cache,sij_cache) @@ -691,7 +684,7 @@ subroutine getHP(a,h,p,Nint) end do lh h = deg !isInCassd = .true. -end subroutine +end function BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij, (N_det_ref,N_det_non_ref,N_states) ] @@ -716,9 +709,6 @@ end subroutine integer :: II, blok integer*8, save :: notf = 0 - - PROVIDE psi_ref_coef psi_non_ref_coef - call wall_time(wall) allocate(idx_sorted_bit(N_det), sortRef(N_int,2,N_det_ref)) @@ -842,7 +832,8 @@ END_PROVIDER delta_sub_ij(:,:,:) = 0d0 delta_sub_ii(:,:) = 0d0 - provide mo_bielec_integrals_in_map N_det_non_ref psi_ref_coef psi_non_ref_coef + provide mo_bielec_integrals_in_map + !$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_sub_ij, delta_sub_ii) & !$OMP private(i, J, k, degree, degree2, l, deg, ni) & diff --git a/plugins/mrcepa0/dressing_slave.irp.f b/plugins/mrcepa0/dressing_slave.irp.f index 9e9fa65a..487e6ed3 100644 --- a/plugins/mrcepa0/dressing_slave.irp.f +++ b/plugins/mrcepa0/dressing_slave.irp.f @@ -315,13 +315,13 @@ subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id) stop 'error' endif -! ! Activate is zmq_socket_push is a REQ -! integer :: idummy -! rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) -! if (rc /= 4) then -! print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' -! stop 'error' -! endif + ! Activate is zmq_socket_push is a REQ + integer :: idummy + rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) + if (rc /= 4) then + print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' + stop 'error' + endif end @@ -389,13 +389,13 @@ subroutine pull_mrsc2_results(zmq_socket_pull, I_i, J, n, idx, delta, delta_s2, endif -! ! Activate is zmq_socket_pull is a REP -! integer :: idummy -! rc = f77_zmq_send( zmq_socket_pull, idummy, 4, 0) -! if (rc /= 4) then -! print *, irp_here, 'f77_zmq_send( zmq_socket_pull, idummy, 4, 0)' -! stop 'error' -! endif + ! Activate is zmq_socket_pull is a REP + integer :: idummy + rc = f77_zmq_send( zmq_socket_pull, idummy, 4, 0) + if (rc /= 4) then + print *, irp_here, 'f77_zmq_send( zmq_socket_pull, idummy, 4, 0)' + stop 'error' + endif end diff --git a/plugins/mrcepa0/mrcc.irp.f b/plugins/mrcepa0/mrcc.irp.f index a5614942..bb184761 100644 --- a/plugins/mrcepa0/mrcc.irp.f +++ b/plugins/mrcepa0/mrcc.irp.f @@ -5,7 +5,7 @@ program mrsc2sub !mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc mrmode = 3 - + read_wf = .True. SOFT_TOUCH read_wf call set_generators_bitmasks_as_holes_and_particles diff --git a/promela/integrals.pml b/promela/integrals.pml new file mode 100644 index 00000000..7b05156f --- /dev/null +++ b/promela/integrals.pml @@ -0,0 +1,272 @@ +#define NPROC 1 +#define BUFSIZE 2 +#define NTASKS 3 + +mtype = { NONE, OK, WRONG_STATE, TERMINATE, GETPSI, PUTPSI, NEWJOB, ENDJOB, SETRUNNING, + SETWAITING, SETSTOPPED, CONNECT, DISCONNECT, ADDTASK, DELTASK, TASKDONE, GETTASK, + PSI, TASK, PUTPSI_REPLY, WAITING, RUNNING, STOPPED + } + +typedef rep_message { + mtype m = NONE; + byte value = 0; +} + +typedef req_message { + mtype m = NONE; + byte state = 0; + byte value = 0; + chan reply = [BUFSIZE] of { rep_message }; +} + +#define send_req( MESSAGE, VALUE ) msg.m=MESSAGE ; msg.value=VALUE ; msg.state=state; rep_socket ! msg; msg.reply ? reply + +chan rep_socket = [NPROC] of { req_message }; +chan pull_socket = [NPROC] of { byte }; +chan pair_socket = [NPROC] of { req_message }; +chan task_queue = [NTASKS+2] of { byte }; +chan pub_socket = [NTASKS+2] of { mtype }; + +bit socket_up = 0; +mtype global_state; /* Sent by pub */ + +active proctype qp_run() { + + bit psi = 0; + bit address_tcp = 0; + bit address_inproc = 0; + bit running = 0; + byte status = 0; + byte state = 0; + byte ntasks = 0; + req_message msg; + rep_message reply; + byte nclients = 0; + byte task; + + socket_up = 1; + running = 1; + do +// :: ( (running == 0) && (nclients == 0) && (ntasks == 0) ) -> break + :: ( running == 0 ) -> break + :: else -> + + rep_socket ? msg; + printf("req: "); printm(msg.m); printf("\t%d\n",msg.value); + + if + :: ( msg.m == TERMINATE ) -> + assert (state != 0); + assert (msg.state == state); + running = 0; + reply.m = OK; + + :: ( msg.m == PUTPSI ) -> + assert (state != 0); + assert (msg.state == state); + assert (psi == 0); + psi = 1; + reply.m = PUTPSI_REPLY; + + :: ( msg.m == GETPSI ) -> + assert (state != 0); + assert (msg.state == state); + assert (psi == 1); + reply.m = PSI; + + :: ( msg.m == NEWJOB ) -> + assert (state == 0); + state = msg.value; + pair_socket ! WAITING; + reply.m = OK; + reply.value = state; + + :: ( msg.m == ENDJOB ) -> + assert (state != 0); + assert (msg.state == state); + state = 0; + pair_socket ! WAITING; + reply.m = OK; + + :: ( msg.m == ADDTASK ) -> + assert (state != 0); + assert (msg.state == state); + task_queue ! msg.value; + ntasks++; + reply.m = OK; + + :: ( msg.m == GETTASK ) -> + assert (nclients > 0); + assert (state != 0); + assert (msg.state == state); + if + :: ( task_queue ?[task] ) -> + pair_socket ! WAITING; + reply.m = TASK; + task_queue ? reply.value + :: else -> + pair_socket ! RUNNING; + reply.m = NONE; + reply.value = 255; + fi; + + :: ( msg.m == TASKDONE) -> + assert (state != 0); + assert (msg.state == state); + assert (nclients > 0); + assert (ntasks > 0); + reply.m = OK; + + :: ( msg.m == DELTASK ) -> + assert (state != 0); + assert (msg.state == state); + ntasks--; + if + :: (ntasks > 0) -> reply.value = 1; + :: else -> reply.value = 0; + fi; + reply.m = OK; + + :: ( msg.m == CONNECT ) -> + assert ( state != 0 ) + nclients++; + reply.m = OK; + reply.value = state; + + :: ( msg.m == DISCONNECT ) -> + assert ( msg.state == state ) + nclients--; + reply.m = OK; + + :: ( msg.m == STOPPED ) -> + pair_socket ! STOPPED; + reply.m = OK; + + :: ( msg.m == WAITING ) -> + pair_socket ! WAITING; + reply.m = OK; + + :: ( msg.m == RUNNING ) -> + assert ( state != 0 ); + pair_socket ! RUNNING; + reply.m = OK; + + fi + msg.reply ! reply + od + pair_socket ! STOPPED; + socket_up = 0; + +} + + +active proctype master() { + + req_message msg; + rep_message reply; + byte state = 0; + byte count; + + run pub_thread(); + + /* New parallel job */ + state=1; + send_req( NEWJOB, state ); + assert (reply.m == OK); + + /* Add tasks */ + count = 0; + do + :: (count == NTASKS) -> break; + :: else -> + count++; + send_req( ADDTASK, count ); + assert (reply.m == OK); + od + + /* Run collector */ + run collector(state); + + /* Run slaves */ + count = 0; + do + :: (count == NPROC) -> break; + :: else -> count++; run slave(); + od + +} + +proctype slave() { + + req_message msg; + rep_message reply; + byte task; + byte state; + + msg.m=CONNECT; + msg.state = 0; + + if + :: (!socket_up) -> goto exit; + :: else -> skip; + fi + rep_socket ! msg; + + if + :: (!socket_up) -> goto exit; + :: else -> skip; + fi + msg.reply ? reply; + + state = reply.value; + + + task = 1; + do + :: (task == 255) -> break; + :: else -> + send_req( GETTASK, 0); + if + :: (reply.m == NONE) -> + task = 255; + :: (reply.m == TASK) -> + /* Compute task */ + task = reply.value; + send_req( TASKDONE, task); + assert (reply.m == OK); + pull_socket ! task; + fi + od + send_req( DISCONNECT, 0); + assert (reply.m == OK); + +exit: skip; +} + +proctype collector(byte state) { + byte task; + req_message msg; + rep_message reply; + bit loop = 1; + do + :: (loop == 0) -> break + :: else -> + pull_socket ? task; + /* Handle result */ + send_req(DELTASK, task); + assert (reply.m == OK); + loop = reply.value; + od + send_req( TERMINATE, 0); + assert (reply.m == OK); +} + +proctype pub_thread() { + mtype state = WAITING; + do + :: (state == STOPPED) -> break; + :: (pair_socket ? [state]) -> + pair_socket ? state; + global_state = state; + od +} diff --git a/scripts/ezfio_interface/qp_edit_template b/scripts/ezfio_interface/qp_edit_template index 9c7a1386..af9b295c 100644 --- a/scripts/ezfio_interface/qp_edit_template +++ b/scripts/ezfio_interface/qp_edit_template @@ -1,6 +1,10 @@ -open Qputils;; -open Qptypes;; -open Core.Std;; +(* + vim::syntax=ocaml + *) + +open Qputils +open Qptypes +open Core.Std (** Interactive editing of the input. @@ -18,7 +22,7 @@ type keyword = | Mo_basis | Nuclei {keywords} -;; + let keyword_to_string = function @@ -28,7 +32,7 @@ let keyword_to_string = function | Mo_basis -> "MO basis" | Nuclei -> "Molecule" {keywords_to_string} -;; + @@ -42,7 +46,7 @@ let file_header filename = Editing file `%s` " filename -;; + (** Creates the header of a section *) @@ -50,7 +54,7 @@ let make_header kw = let s = keyword_to_string kw in let l = String.length s in "\n\n"^s^"\n"^(String.init l ~f:(fun _ -> '='))^"\n\n" -;; + (** Returns the rst string of section [s] *) @@ -82,7 +86,7 @@ let get s = | Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "") in rst -;; + (** Applies the changes from the string [str] corresponding to section [s] *) @@ -121,7 +125,7 @@ let set str s = | Ao_basis -> () (* TODO *) | Mo_basis -> () (* TODO *) end -;; + (** Creates the temporary file for interactive editing *) @@ -135,11 +139,19 @@ let create_temp_file ezfio_filename fields = ) end ; temp_filename -;; + -let run check_only ezfio_filename = + +let run check_only ?ndet ?state ezfio_filename = + + (* Set check_only if the arguments are not empty *) + let check_only = + match ndet, state with + | None, None -> check_only + | _ -> true + in (* Open EZFIO *) if (not (Sys.file_exists_exn ezfio_filename)) then @@ -147,6 +159,19 @@ let run check_only ezfio_filename = Ezfio.set_file ezfio_filename; + begin + match ndet with + | None -> () + | Some n -> Input.Determinants_by_hand.update_ndet (Det_number.of_int n) + end; + + begin + match state with + | None -> () + | Some n -> Input.Determinants_by_hand.extract_state (States_number.of_int n) + end; + + (* let output = (file_header ezfio_filename) :: ( List.map ~f:get [ @@ -196,7 +221,7 @@ let run check_only ezfio_filename = (* Remove temp_file *) Sys.remove temp_filename -;; + (** Create a backup file in case of an exception *) @@ -207,7 +232,7 @@ let create_backup ezfio_filename = " ezfio_filename ezfio_filename ezfio_filename |> Sys.command_exn -;; + (** Restore the backup file when an exception occuprs *) @@ -215,7 +240,7 @@ let restore_backup ezfio_filename = Printf.sprintf "tar -zxf %s/backup.tgz" ezfio_filename |> Sys.command_exn -;; + let spec = @@ -223,12 +248,12 @@ let spec = empty +> flag "-c" no_arg ~doc:"Checks the input data" -(* - +> flag "o" (optional string) - ~doc:"Prints output data" -*) + +> flag "ndet" (optional int) + ~doc:"int Truncate the wavefunction to the target number of determinants" + +> flag "state" (optional int) + ~doc:"int Pick the state as a new wavefunction." +> anon ("ezfio_file" %: string) -;; + let command = Command.basic @@ -245,9 +270,9 @@ Edit input data with | _ msg -> print_string ("\n\nError\n\n"^msg^"\n\n") *) - (fun c ezfio_file () -> + (fun c ndet state ezfio_file () -> try - run c ezfio_file ; + run c ?ndet ?state ezfio_file ; (* create_backup ezfio_file; *) with | Failure exc @@ -268,12 +293,12 @@ Edit input data raise e end ) -;; + let () = Command.run command; exit 0 -;; + diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py index 7c729827..e6a13441 100755 --- a/scripts/module/module_handler.py +++ b/scripts/module/module_handler.py @@ -254,7 +254,7 @@ if __name__ == '__main__': except RuntimeError: pass except SyntaxError: - print "Warning: The graphviz API drop support of python 2.6." + print "Warning: The graphviz API dropped support for python 2.6." pass if arguments["clean"] or arguments["create_git_ignore"]: @@ -302,7 +302,7 @@ if __name__ == '__main__': from is_master_repository import is_master_repository if not is_master_repository: print >> sys.stderr, 'Not in the master repo' - sys.exit() + sys.exit(0) path = os.path.join(module_abs, ".gitignore") diff --git a/src/.gitignore b/src/.gitignore deleted file mode 100644 index 535e4bd5..00000000 --- a/src/.gitignore +++ /dev/null @@ -1,28 +0,0 @@ -CAS_SD -CID -CID_SC2_selected -CID_selected -CIS -CISD -CISD_SC2_selected -CISD_selected -DDCI_selected -DensityMatrix -FCIdump -Full_CI -Generators_CAS -Generators_full -Generators_restart -Hartree_Fock -Molden -MP2 -MRCC -Perturbation -Properties -QmcChem -Selectors_full -Selectors_no_sorted -SingleRefMethod -Casino -loc_cele -Alavi \ No newline at end of file diff --git a/src/AO_Basis/.gitignore b/src/AO_Basis/.gitignore deleted file mode 100644 index 7305be49..00000000 --- a/src/AO_Basis/.gitignore +++ /dev/null @@ -1,15 +0,0 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -build.ninja -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Nuclei -Ezfio_files -Utils \ No newline at end of file diff --git a/src/AO_Basis/aos.irp.f b/src/AO_Basis/aos.irp.f index 0938d3bd..f0f03fab 100644 --- a/src/AO_Basis/aos.irp.f +++ b/src/AO_Basis/aos.irp.f @@ -182,7 +182,7 @@ integer function ao_power_index(nx,ny,nz) end -BEGIN_PROVIDER [ character*(128), l_to_charater, (0:4)] +BEGIN_PROVIDER [ character*(128), l_to_charater, (0:7)] BEGIN_DOC ! character corresponding to the "L" value of an AO orbital END_DOC @@ -192,6 +192,9 @@ BEGIN_PROVIDER [ character*(128), l_to_charater, (0:4)] l_to_charater(2)='D' l_to_charater(3)='F' l_to_charater(4)='G' + l_to_charater(5)='H' + l_to_charater(6)='I' + l_to_charater(7)='J' END_PROVIDER diff --git a/src/Bitmask/.gitignore b/src/Bitmask/.gitignore deleted file mode 100644 index 2b7b2272..00000000 --- a/src/Bitmask/.gitignore +++ /dev/null @@ -1,18 +0,0 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -build.ninja -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Ezfio_files -MO_Basis -Utils -AO_Basis -Electrons -Nuclei \ No newline at end of file diff --git a/src/Bitmask/bitmasks.irp.f b/src/Bitmask/bitmasks.irp.f index 964c4ed8..e50cf25a 100644 --- a/src/Bitmask/bitmasks.irp.f +++ b/src/Bitmask/bitmasks.irp.f @@ -2,10 +2,16 @@ use bitmasks BEGIN_PROVIDER [ integer, N_int ] implicit none + include 'Utils/constants.include.F' BEGIN_DOC ! Number of 64-bit integers needed to represent determinants as binary strings END_DOC N_int = (mo_tot_num-1)/bit_kind_size + 1 + call write_int(6,N_int, 'N_int') + if (N_int > N_int_max) then + stop 'N_int > N_int_max' + endif + END_PROVIDER @@ -386,6 +392,8 @@ END_PROVIDER n_virt_orb += popcnt(virt_bitmask(i,1)) enddo endif + call write_int(6,n_inact_orb, 'Number of inactive MOs') + call write_int(6,n_virt_orb, 'Number of virtual MOs') END_PROVIDER @@ -554,7 +562,7 @@ END_PROVIDER &BEGIN_PROVIDER [ integer, n_core_orb] implicit none BEGIN_DOC - ! Core orbitals bitmask + ! Core + deleted orbitals bitmask END_DOC integer :: i,j n_core_orb = 0 @@ -563,7 +571,7 @@ END_PROVIDER core_bitmask(i,2) = xor(full_ijkl_bitmask(i),ior(reunion_of_cas_inact_bitmask(i,2),virt_bitmask(i,1))) n_core_orb += popcnt(core_bitmask(i,1)) enddo - print*,'n_core_orb = ',n_core_orb + call write_int(6,n_core_orb,'Number of core MOs') END_PROVIDER @@ -598,7 +606,7 @@ BEGIN_PROVIDER [ integer, n_act_orb] do i = 1, N_int n_act_orb += popcnt(cas_bitmask(i,1,1)) enddo - print*,'n_act_orb = ',n_act_orb + call write_int(6,n_act_orb, 'Number of active MOs') END_PROVIDER BEGIN_PROVIDER [integer, list_act, (n_act_orb)] diff --git a/src/Davidson/EZFIO.cfg b/src/Davidson/EZFIO.cfg index 84c292dd..49a0f778 100644 --- a/src/Davidson/EZFIO.cfg +++ b/src/Davidson/EZFIO.cfg @@ -28,3 +28,9 @@ doc: If true, disk space is used to store the vectors default: False interface: ezfio,provider,ocaml +[distributed_davidson] +type: logical +doc: If true, use the distributed algorithm +default: False +interface: ezfio,provider,ocaml + diff --git a/src/Davidson/davidson_parallel.irp.f b/src/Davidson/davidson_parallel.irp.f index 37c87878..68db35da 100644 --- a/src/Davidson/davidson_parallel.irp.f +++ b/src/Davidson/davidson_parallel.irp.f @@ -394,4 +394,3 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze) enddo end - diff --git a/src/Davidson/davidson_slave.irp.f b/src/Davidson/davidson_slave.irp.f index 8aa0d6e7..e917c664 100644 --- a/src/Davidson/davidson_slave.irp.f +++ b/src/Davidson/davidson_slave.irp.f @@ -29,4 +29,3 @@ subroutine provide_everything PROVIDE mo_bielec_integrals_in_map psi_det_sorted_bit N_states_diag zmq_context ref_bitmask_energy end subroutine - diff --git a/src/Davidson/diagonalization.irp.f b/src/Davidson/diagonalization.irp.f index 4d9a67d5..e4d51198 100644 --- a/src/Davidson/diagonalization.irp.f +++ b/src/Davidson/diagonalization.irp.f @@ -354,7 +354,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia write(iunit,'(A)') trim(write_buffer) write_buffer = ' Iter' do i=1,N_st - write_buffer = trim(write_buffer)//' Energy Residual' + write_buffer = trim(write_buffer)//' Energy Residual' enddo write(iunit,'(A)') trim(write_buffer) write_buffer = '===== ' @@ -500,7 +500,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia endif enddo - write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))') iter, to_print(:,1:N_st) + write(iunit,'(1X,I3,1X,100(1X,F16.10,1X,E16.6))') iter, to_print(:,1:N_st) call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged) if (converged) then exit diff --git a/src/Davidson/find_reference.irp.f b/src/Davidson/find_reference.irp.f new file mode 100644 index 00000000..0cafd739 --- /dev/null +++ b/src/Davidson/find_reference.irp.f @@ -0,0 +1,41 @@ +subroutine find_reference(thresh,n_ref,result) + implicit none + double precision, intent(in) :: thresh + integer, intent(out) :: result(N_det),n_ref + integer :: i,j,istate + double precision :: i_H_psi_array(1), E0, hii, norm + double precision :: de + integer(bit_kind), allocatable :: psi_ref_(:,:,:) + double precision, allocatable :: psi_ref_coef_(:,:) + + allocate(psi_ref_coef_(N_det,1), psi_ref_(N_int,2,N_det)) + n_ref = 1 + result(1) = 1 + istate = 1 + psi_ref_coef_(1,1) = psi_coef(1,istate) + psi_ref_(:,:,1) = psi_det(:,:,1) + norm = psi_ref_coef_(1,1) * psi_ref_coef_(1,1) + call u_0_H_u_0(E0,psi_ref_coef_,n_ref,psi_ref_,N_int,1,size(psi_ref_coef_,1)) + print *, '' + print *, 'Reference determinants' + print *, '======================' + print *, '' + print *, n_ref, ': E0 = ', E0 + nuclear_repulsion + call debug_det(psi_ref_(1,1,n_ref),N_int) + do i=2,N_det + call i_h_psi(psi_det(1,1,i),psi_ref_(1,1,1),psi_ref_coef_(1,istate),N_int, & + n_ref,size(psi_ref_coef_,1),1,i_H_psi_array) + call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hii) + de = i_H_psi_array(istate)**2 / (E0 - hii) + if (dabs(de) > thresh) then + n_ref += 1 + result(n_ref) = i + psi_ref_(:,:,n_ref) = psi_det(:,:,i) + psi_ref_coef_(n_ref,1) = psi_coef(i,istate) + call u_0_H_u_0(E0,psi_ref_coef_,n_ref,psi_ref_,N_int,1,size(psi_ref_coef_,1)) + print *, n_ref, ': E0 = ', E0 + nuclear_repulsion + call debug_det(psi_ref_(1,1,n_ref),N_int) + endif + enddo +end + diff --git a/src/Davidson/parameters.irp.f b/src/Davidson/parameters.irp.f index ae8babaa..7d383192 100644 --- a/src/Davidson/parameters.irp.f +++ b/src/Davidson/parameters.irp.f @@ -18,6 +18,11 @@ subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged double precision :: E(N_st), time double precision, allocatable, save :: energy_old(:) + if (iterations < 2) then + converged = .False. + return + endif + if (.not.allocated(energy_old)) then allocate(energy_old(N_st)) energy_old = 0.d0 diff --git a/src/Determinants/EZFIO.cfg b/src/Determinants/EZFIO.cfg index 0676649e..a68a61a5 100644 --- a/src/Determinants/EZFIO.cfg +++ b/src/Determinants/EZFIO.cfg @@ -38,7 +38,7 @@ default: False type: logical doc: Force the wave function to be an eigenfunction of S^2 interface: ezfio,provider,ocaml -default: False +default: True [threshold_generators] type: Threshold diff --git a/src/Determinants/Fock_diag.irp.f b/src/Determinants/Fock_diag.irp.f index a99bbcad..01393fe1 100644 --- a/src/Determinants/Fock_diag.irp.f +++ b/src/Determinants/Fock_diag.irp.f @@ -19,6 +19,15 @@ subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint) fock_diag_tmp = 0.d0 E0 = 0.d0 + if (Ne(1) /= elec_alpha_num) then + print *, 'Error in build_fock_tmp (alpha)', Ne(1), Ne(2) + stop -1 + endif + if (Ne(2) /= elec_beta_num) then + print *, 'Error in build_fock_tmp (beta)', Ne(1), Ne(2) + stop -1 + endif + ! Occupied MOs do ii=1,elec_alpha_num i = occ(ii,1) diff --git a/src/Determinants/H_apply.irp.f b/src/Determinants/H_apply.irp.f index 411fe703..a6a7310f 100644 --- a/src/Determinants/H_apply.irp.f +++ b/src/Determinants/H_apply.irp.f @@ -362,12 +362,12 @@ subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,t endif ! Activate if zmq_socket_push is a REQ -! integer :: idummy -! rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) -! if (rc /= 4) then -! print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' -! stop 'error' -! endif + integer :: idummy + rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) + if (rc /= 4) then + print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' + stop 'error' + endif end subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n,task_id) @@ -433,11 +433,11 @@ subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n endif ! Activate if zmq_socket_pull is a REP -! rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) -! if (rc /= 4) then -! print *, irp_here, 'f77_zmq_send( zmq_socket_pull, 0, 4, 0)' -! stop 'error' -! endif + rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) + if (rc /= 4) then + print *, irp_here, 'f77_zmq_send( zmq_socket_pull, 0, 4, 0)' + stop 'error' + endif end diff --git a/src/Determinants/H_apply_zmq.template.f b/src/Determinants/H_apply_zmq.template.f index 59544b79..ddedc5a2 100644 --- a/src/Determinants/H_apply_zmq.template.f +++ b/src/Determinants/H_apply_zmq.template.f @@ -38,7 +38,7 @@ subroutine $subroutine($params_main) do i_generator=1,N_det_generators $skip write(task,*) i_generator - call add_task_to_taskserver(zmq_to_qp_run_socket,task) + call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) enddo allocate ( pt2_generators(N_states,N_det_generators), & diff --git a/src/Determinants/density_matrix.irp.f b/src/Determinants/density_matrix.irp.f index 118bbdf7..923318bc 100644 --- a/src/Determinants/density_matrix.irp.f +++ b/src/Determinants/density_matrix.irp.f @@ -27,62 +27,101 @@ END_PROVIDER double precision :: ck, cl, ckl double precision :: phase integer :: h1,h2,p1,p2,s1,s2, degree - integer :: exc(0:2,2,2),n_occ(2) + integer(bit_kind) :: tmp_det(N_int,2), tmp_det2(N_int) + integer :: exc(0:2,2),n_occ(2) double precision, allocatable :: tmp_a(:,:,:), tmp_b(:,:,:) + integer :: krow, kcol, lrow, lcol - one_body_dm_mo_alpha = 0.d0 - one_body_dm_mo_beta = 0.d0 - !$OMP PARALLEL DEFAULT(NONE) & - !$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, & - !$OMP tmp_a, tmp_b, n_occ)& - !$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num,& - !$OMP elec_beta_num,one_body_dm_mo_alpha,one_body_dm_mo_beta,N_det,mo_tot_num_align,& - !$OMP mo_tot_num) - allocate(tmp_a(mo_tot_num_align,mo_tot_num,N_states), tmp_b(mo_tot_num_align,mo_tot_num,N_states) ) - tmp_a = 0.d0 - tmp_b = 0.d0 - !$OMP DO SCHEDULE(dynamic) - do k=1,N_det - call bitstring_to_list_ab(psi_det(1,1,k), occ, n_occ, N_int) - do m=1,N_states - ck = psi_coef(k,m)*psi_coef(k,m) - do l=1,elec_alpha_num - j = occ(l,1) - tmp_a(j,j,m) += ck - enddo - do l=1,elec_beta_num - j = occ(l,2) - tmp_b(j,j,m) += ck - enddo - enddo - do l=1,k-1 - call get_excitation_degree(psi_det(1,1,k),psi_det(1,1,l),degree,N_int) - if (degree /= 1) then - cycle - endif - call get_mono_excitation(psi_det(1,1,k),psi_det(1,1,l),exc,phase,N_int) - call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) - do m=1,N_states - ckl = psi_coef(k,m) * psi_coef(l,m) * phase - if (s1==1) then - tmp_a(h1,p1,m) += ckl - tmp_a(p1,h1,m) += ckl - else - tmp_b(h1,p1,m) += ckl - tmp_b(p1,h1,m) += ckl - endif - enddo - enddo - enddo - !$OMP END DO NOWAIT - !$OMP CRITICAL - one_body_dm_mo_alpha(:,:,:) = one_body_dm_mo_alpha(:,:,:) + tmp_a(:,:,:) - !$OMP END CRITICAL - !$OMP CRITICAL - one_body_dm_mo_beta(:,:,:) = one_body_dm_mo_beta(:,:,:) + tmp_b(:,:,:) - !$OMP END CRITICAL - deallocate(tmp_a,tmp_b) - !$OMP END PARALLEL + PROVIDE psi_det + + one_body_dm_mo_alpha = 0.d0 + one_body_dm_mo_beta = 0.d0 + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, & + !$OMP tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2)& + !$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num,& + !$OMP elec_beta_num,one_body_dm_mo_alpha,one_body_dm_mo_beta,N_det,mo_tot_num_align,& + !$OMP mo_tot_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns, & + !$OMP psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns, & + !$OMP psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique, & + !$OMP psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values) + allocate(tmp_a(mo_tot_num_align,mo_tot_num,N_states), tmp_b(mo_tot_num_align,mo_tot_num,N_states) ) + tmp_a = 0.d0 + tmp_b = 0.d0 + !$OMP DO SCHEDULE(guided) + do k=1,N_det + krow = psi_bilinear_matrix_rows(k) + kcol = psi_bilinear_matrix_columns(k) + tmp_det(:,1) = psi_det_alpha_unique(:,krow) + tmp_det(:,2) = psi_det_beta_unique (:,kcol) + call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int) + do m=1,N_states + ck = psi_bilinear_matrix_values(k,m)*psi_bilinear_matrix_values(k,m) + do l=1,elec_alpha_num + j = occ(l,1) + tmp_a(j,j,m) += ck + enddo + do l=1,elec_beta_num + j = occ(l,2) + tmp_b(j,j,m) += ck + enddo + enddo + + l = k+1 + lrow = psi_bilinear_matrix_rows(l) + lcol = psi_bilinear_matrix_columns(l) + ! Fix beta determinant, loop over alphas + do while ( lcol == kcol ) + tmp_det2(:) = psi_det_alpha_unique(:, lrow) + call get_excitation_degree_spin(tmp_det(1,1),tmp_det2,degree,N_int) + if (degree == 1) then + exc = 0 + call get_mono_excitation_spin(tmp_det(1,1),tmp_det2,exc,phase,N_int) + call decode_exc_spin(exc,h1,p1,h2,p2) + do m=1,N_states + ckl = psi_bilinear_matrix_values(k,m)*psi_bilinear_matrix_values(l,m) * phase + tmp_a(h1,p1,m) += ckl + tmp_a(p1,h1,m) += ckl + enddo + endif + l = l+1 + if (l>N_det) exit + lrow = psi_bilinear_matrix_rows(l) + lcol = psi_bilinear_matrix_columns(l) + enddo + + l = psi_bilinear_matrix_order_reverse(k)+1 + ! Fix alpha determinant, loop over betas + lrow = psi_bilinear_matrix_transp_rows(l) + lcol = psi_bilinear_matrix_transp_columns(l) + do while ( lrow == krow ) + tmp_det2(:) = psi_det_beta_unique (:, lcol) + call get_excitation_degree_spin(tmp_det(1,2),tmp_det2,degree,N_int) + if (degree == 1) then + call get_mono_excitation_spin(tmp_det(1,2),tmp_det2,exc,phase,N_int) + call decode_exc_spin(exc,h1,p1,h2,p2) + do m=1,N_states + ckl = psi_bilinear_matrix_values(k,m)*psi_bilinear_matrix_transp_values(l,m) * phase + tmp_b(h1,p1,m) += ckl + tmp_b(p1,h1,m) += ckl + enddo + endif + l = l+1 + if (l>N_det) exit + lrow = psi_bilinear_matrix_transp_rows(l) + lcol = psi_bilinear_matrix_transp_columns(l) + enddo + + enddo + !$OMP END DO NOWAIT + !$OMP CRITICAL + one_body_dm_mo_alpha(:,:,:) = one_body_dm_mo_alpha(:,:,:) + tmp_a(:,:,:) + !$OMP END CRITICAL + !$OMP CRITICAL + one_body_dm_mo_beta(:,:,:) = one_body_dm_mo_beta(:,:,:) + tmp_b(:,:,:) + !$OMP END CRITICAL + deallocate(tmp_a,tmp_b) + !$OMP END PARALLEL END_PROVIDER @@ -194,7 +233,6 @@ subroutine set_natural_mos double precision, allocatable :: tmp(:,:) label = "Natural" -! call mo_as_eigvectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,label,-1) call mo_as_svd_vectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,mo_tot_num,label) end @@ -270,3 +308,74 @@ END_PROVIDER END_PROVIDER + + BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha_old, (mo_tot_num_align,mo_tot_num,N_states) ] +&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_old, (mo_tot_num_align,mo_tot_num,N_states) ] + implicit none + BEGIN_DOC + ! Alpha and beta one-body density matrix for each state + END_DOC + + integer :: j,k,l,m + integer :: occ(N_int*bit_kind_size,2) + double precision :: ck, cl, ckl + double precision :: phase + integer :: h1,h2,p1,p2,s1,s2, degree + integer :: exc(0:2,2,2),n_occ(2) + double precision, allocatable :: tmp_a(:,:,:), tmp_b(:,:,:) + + one_body_dm_mo_alpha_old = 0.d0 + one_body_dm_mo_beta_old = 0.d0 + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, & + !$OMP tmp_a, tmp_b, n_occ)& + !$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num,& + !$OMP elec_beta_num,one_body_dm_mo_alpha_old,one_body_dm_mo_beta_old,N_det,mo_tot_num_align,& + !$OMP mo_tot_num) + allocate(tmp_a(mo_tot_num_align,mo_tot_num,N_states), tmp_b(mo_tot_num_align,mo_tot_num,N_states) ) + tmp_a = 0.d0 + tmp_b = 0.d0 + !$OMP DO SCHEDULE(dynamic) + do k=1,N_det + call bitstring_to_list_ab(psi_det(1,1,k), occ, n_occ, N_int) + do m=1,N_states + ck = psi_coef(k,m)*psi_coef(k,m) + do l=1,elec_alpha_num + j = occ(l,1) + tmp_a(j,j,m) += ck + enddo + do l=1,elec_beta_num + j = occ(l,2) + tmp_b(j,j,m) += ck + enddo + enddo + do l=1,k-1 + call get_excitation_degree(psi_det(1,1,k),psi_det(1,1,l),degree,N_int) + if (degree /= 1) then + cycle + endif + call get_mono_excitation(psi_det(1,1,k),psi_det(1,1,l),exc,phase,N_int) + call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) + do m=1,N_states + ckl = psi_coef(k,m) * psi_coef(l,m) * phase + if (s1==1) then + tmp_a(h1,p1,m) += ckl + tmp_a(p1,h1,m) += ckl + else + tmp_b(h1,p1,m) += ckl + tmp_b(p1,h1,m) += ckl + endif + enddo + enddo + enddo + !$OMP END DO NOWAIT + !$OMP CRITICAL + one_body_dm_mo_alpha_old(:,:,:) = one_body_dm_mo_alpha_old(:,:,:) + tmp_a(:,:,:) + !$OMP END CRITICAL + !$OMP CRITICAL + one_body_dm_mo_beta_old(:,:,:) = one_body_dm_mo_beta_old(:,:,:) + tmp_b(:,:,:) + !$OMP END CRITICAL + deallocate(tmp_a,tmp_b) + !$OMP END PARALLEL + +END_PROVIDER diff --git a/src/Determinants/determinants.irp.f b/src/Determinants/determinants.irp.f index bed3327d..2644801e 100644 --- a/src/Determinants/determinants.irp.f +++ b/src/Determinants/determinants.irp.f @@ -23,7 +23,7 @@ BEGIN_PROVIDER [ integer, N_det ] ! Number of determinants in the wave function END_DOC logical :: exists - character*64 :: label + character*(64) :: label PROVIDE ezfio_filename PROVIDE nproc if (read_wf) then @@ -88,7 +88,7 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ] END_DOC integer :: i logical :: exists - character*64 :: label + character*(64) :: label psi_det = 0_bit_kind if (read_wf) then diff --git a/src/Determinants/filter_connected.irp.f b/src/Determinants/filter_connected.irp.f index da333b1e..b76540f7 100644 --- a/src/Determinants/filter_connected.irp.f +++ b/src/Determinants/filter_connected.irp.f @@ -1,4 +1,102 @@ +subroutine filter_not_connected(key1,key2,Nint,sze,idx) + use bitmasks + implicit none + BEGIN_DOC + ! Returns the array idx which contains the index of the + ! + ! determinants in the array key1 that DO NOT interact + ! + ! via the H operator with key2. + ! + ! idx(0) is the number of determinants that DO NOT interact with key1 + END_DOC + integer, intent(in) :: Nint, sze + integer(bit_kind), intent(in) :: key1(Nint,2,sze) + integer(bit_kind), intent(in) :: key2(Nint,2) + integer, intent(out) :: idx(0:sze) + + integer :: i,j,l + integer :: degree_x2 + + + ASSERT (Nint > 0) + ASSERT (sze >= 0) + + l=1 + + if (Nint==1) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1))) & + + popcnt( xor( key1(1,2,i), key2(1,2))) + if (degree_x2 > 4) then + idx(l) = i + l = l+1 + else + cycle + endif + enddo + + else if (Nint==2) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(2,1,i), key2(2,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + & + popcnt(xor( key1(2,2,i), key2(2,2))) + if (degree_x2 > 4) then + idx(l) = i + l = l+1 + else + cycle + endif + enddo + + else if (Nint==3) then + + !DIR$ LOOP COUNT (1000) + do i=1,sze + degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & + popcnt(xor( key1(1,2,i), key2(1,2))) + & + popcnt(xor( key1(2,1,i), key2(2,1))) + & + popcnt(xor( key1(2,2,i), key2(2,2))) + & + popcnt(xor( key1(3,1,i), key2(3,1))) + & + popcnt(xor( key1(3,2,i), key2(3,2))) + if (degree_x2 > 4) then + idx(l) = i + l = l+1 + else + cycle + endif + enddo + + else + + !DIR$ LOOP COUNT (1000) + do i=1,sze + degree_x2 = 0 + !DEC$ LOOP COUNT MIN(4) + do j=1,Nint + degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +& + popcnt(xor( key1(j,2,i), key2(j,2))) + if (degree_x2 > 4) then + idx(l) = i + l = l+1 + endif + enddo + if (degree_x2 <= 5) then + exit + endif + enddo + + endif + idx(0) = l-1 +end + + subroutine filter_connected(key1,key2,Nint,sze,idx) use bitmasks implicit none diff --git a/src/Determinants/occ_pattern.irp.f b/src/Determinants/occ_pattern.irp.f index 42bca8eb..38460f87 100644 --- a/src/Determinants/occ_pattern.irp.f +++ b/src/Determinants/occ_pattern.irp.f @@ -36,7 +36,7 @@ subroutine occ_pattern_to_dets_size(o,sze,n_alpha,Nint) amax -= popcnt( o(k,2) ) enddo sze = int( min(binom_func(bmax, amax), 1.d8) ) - sze = sze*sze + sze = 2*sze*sze + 16 end @@ -246,14 +246,22 @@ subroutine make_s2_eigenfunction integer :: i,j,k integer :: smax, s integer(bit_kind), allocatable :: d(:,:,:), det_buffer(:,:,:) - integer :: N_det_new + integer :: N_det_new, ithread, omp_get_thread_num integer, parameter :: bufsze = 1000 logical, external :: is_in_wavefunction - allocate (d(N_int,2,1), det_buffer(N_int,2,bufsze) ) - smax = 1 - N_det_new = 0 + call write_int(6,N_occ_pattern,'Number of occupation patterns') + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(N_occ_pattern, psi_occ_pattern, elec_alpha_num,N_int) & + !$OMP PRIVATE(s,ithread, d, det_buffer, smax, N_det_new,i,j,k) + N_det_new = 0 + call occ_pattern_to_dets_size(psi_occ_pattern(1,1,1),s,elec_alpha_num,N_int) + allocate (d(N_int,2,s), det_buffer(N_int,2,bufsze) ) + smax = s + ithread=0 + !$ ithread = omp_get_thread_num() + !$OMP DO do i=1,N_occ_pattern call occ_pattern_to_dets_size(psi_occ_pattern(1,1,i),s,elec_alpha_num,N_int) s += 1 @@ -270,40 +278,26 @@ subroutine make_s2_eigenfunction det_buffer(k,1,N_det_new) = d(k,1,j) det_buffer(k,2,N_det_new) = d(k,2,j) enddo -! integer :: ne(2) -! ne(:) = 0 -! do k=1,N_int -! ne(1) += popcnt(d(k,1,j)) -! ne(2) += popcnt(d(k,2,j)) -! enddo -! if (ne(1) /= elec_alpha_num) then -! call debug_det(d(1,1,j),N_int) -! stop "ALPHA" -! endif -! if (ne(2) /= elec_beta_num) then -! call debug_det(d(1,1,j),N_int) -! stop "BETA" -! endif if (N_det_new == bufsze) then - call fill_H_apply_buffer_no_selection(bufsze,det_buffer,N_int,0) + call fill_H_apply_buffer_no_selection(bufsze,det_buffer,N_int,ithread) N_det_new = 0 endif endif enddo enddo + !$OMP END DO NOWAIT if (N_det_new > 0) then - call fill_H_apply_buffer_no_selection(N_det_new,det_buffer,N_int,0) -! call fill_H_apply_buffer_no_selection_first_order_coef(N_det_new,det_buffer,N_int,0) + call fill_H_apply_buffer_no_selection(N_det_new,det_buffer,N_int,ithread) endif - + !$OMP BARRIER deallocate(d,det_buffer) + !$OMP END PARALLEL call copy_H_apply_buffer_to_wf SOFT_TOUCH N_det psi_coef psi_det print *, 'Added determinants for S^2' -! logical :: found -! call remove_duplicates_in_psi_det(found) + call write_time(6) end diff --git a/src/Determinants/print_wf.irp.f b/src/Determinants/print_wf.irp.f index af109e2d..737e4d3e 100644 --- a/src/Determinants/print_wf.irp.f +++ b/src/Determinants/print_wf.irp.f @@ -28,32 +28,32 @@ subroutine routine if(degree == 0)then print*,'Reference determinant ' else - call i_H_j(psi_det(1,1,i),psi_det(1,1,1),N_int,hij) + call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hij) call get_excitation(psi_det(1,1,1),psi_det(1,1,i),exc,degree,phase,N_int) call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) print*,'phase = ',phase - if(degree == 1)then - print*,'s1',s1 - print*,'h1,p1 = ',h1,p1 - if(s1 == 1)then - norm_mono_a += dabs(psi_coef(i,1)/psi_coef(1,1)) - else - norm_mono_b += dabs(psi_coef(i,1)/psi_coef(1,1)) - endif - print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,list_act(1),list_act(1),p1,mo_integrals_map) - double precision :: hmono,hdouble - call i_H_j_verbose(psi_det(1,1,1),psi_det(1,1,i),N_int,hij,hmono,hdouble) - print*,'hmono = ',hmono - print*,'hdouble = ',hdouble - print*,'hmono+hdouble = ',hmono+hdouble - print*,'hij = ',hij - else - print*,'s1',s1 - print*,'h1,p1 = ',h1,p1 - print*,'s2',s2 - print*,'h2,p2 = ',h2,p2 - print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map) - endif +! if(degree == 1)then +! print*,'s1',s1 +! print*,'h1,p1 = ',h1,p1 +! if(s1 == 1)then +! norm_mono_a += dabs(psi_coef(i,1)/psi_coef(1,1)) +! else +! norm_mono_b += dabs(psi_coef(i,1)/psi_coef(1,1)) +! endif +! print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,list_act(1),list_act(1),p1,mo_integrals_map) +! double precision :: hmono,hdouble +! call i_H_j_verbose(psi_det(1,1,1),psi_det(1,1,i),N_int,hij,hmono,hdouble) +! print*,'hmono = ',hmono +! print*,'hdouble = ',hdouble +! print*,'hmono+hdouble = ',hmono+hdouble +! print*,'hij = ',hij +! else +! print*,'s1',s1 +! print*,'h1,p1 = ',h1,p1 +! print*,'s2',s2 +! print*,'h2,p2 = ',h2,p2 +! print*,'< h | Ka| p > = ',get_mo_bielec_integral(h1,h2,p1,p2,mo_integrals_map) +! endif print*,' = ',hij endif diff --git a/src/Determinants/s2.irp.f b/src/Determinants/s2.irp.f index 4409502b..0340361d 100644 --- a/src/Determinants/s2.irp.f +++ b/src/Determinants/s2.irp.f @@ -253,13 +253,12 @@ subroutine S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8) enddo !$OMP END DO NOWAIT - !$OMP CRITICAL do istate=1,N_st do i=n,1,-1 + !$OMP ATOMIC v_0(i,istate) = v_0(i,istate) + vt(i,istate) enddo enddo - !$OMP END CRITICAL deallocate(vt) !$OMP END PARALLEL @@ -283,8 +282,8 @@ end subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nstates) implicit none use bitmasks - integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax_keys) integer, intent(in) :: n,nmax_coefs,nmax_keys,nstates + integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax_keys) double precision, intent(in) :: psi_coefs_tmp(nmax_coefs,nstates) double precision, intent(out) :: s2(nstates,nstates) double precision :: s2_tmp,accu @@ -375,7 +374,7 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,u_0,n,nmax_keys,nmax_coefs,nsta print*,'S^2 matrix in the basis of the states considered' do i = 1, nstates - write(*,'(100(F5.2,X))')s2(i,:) + write(*,'(100(F5.2,1X))')s2(i,:) enddo double precision :: accu_precision_diag,accu_precision_of_diag @@ -401,7 +400,7 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,u_0,n,nmax_keys,nmax_coefs,nsta print*,'Modified S^2 matrix that will be diagonalized' do i = 1, nstates - write(*,'(10(F5.2,X))')s2(i,:) + write(*,'(10(F5.2,1X))')s2(i,:) s2(i,i) = s2(i,i) enddo diff --git a/src/Determinants/spindeterminants.irp.f b/src/Determinants/spindeterminants.irp.f index 5a5723ae..aa7fde29 100644 --- a/src/Determinants/spindeterminants.irp.f +++ b/src/Determinants/spindeterminants.irp.f @@ -650,7 +650,7 @@ subroutine generate_all_alpha_beta_det_products !$OMP PARALLEL DEFAULT(NONE) SHARED(psi_coef_sorted_bit,N_det_beta_unique,& !$OMP N_det_alpha_unique, N_int, psi_det_alpha_unique, psi_det_beta_unique,& !$OMP N_det) & - !$OMP PRIVATE(i,j,k,l,tmp_det,idx,iproc) + !$OMP PRIVATE(i,j,k,l,tmp_det,iproc) !$ iproc = omp_get_thread_num() allocate (tmp_det(N_int,2,N_det_alpha_unique)) !$OMP DO @@ -675,8 +675,6 @@ subroutine generate_all_alpha_beta_det_products end -<<<<<<< HEAD -======= subroutine get_all_spin_singles_and_doubles(buffer, idx, spindet, Nint, size_buffer, singles, doubles, n_singles, n_doubles) diff --git a/src/Determinants/usefull_for_ovb.irp.f b/src/Determinants/useful_for_ovb.irp.f similarity index 97% rename from src/Determinants/usefull_for_ovb.irp.f rename to src/Determinants/useful_for_ovb.irp.f index 7b89897b..25bdb03a 100644 --- a/src/Determinants/usefull_for_ovb.irp.f +++ b/src/Determinants/useful_for_ovb.irp.f @@ -2,7 +2,8 @@ integer function n_open_shell(det_in,nint) implicit none use bitmasks - integer(bit_kind), intent(in) :: det_in(nint,2),nint + integer, intent(in) :: nint + integer(bit_kind), intent(in) :: det_in(nint,2) integer :: i n_open_shell = 0 do i=1,Nint @@ -13,7 +14,8 @@ end integer function n_closed_shell(det_in,nint) implicit none use bitmasks - integer(bit_kind), intent(in) :: det_in(nint,2),nint + integer, intent(in) :: nint + integer(bit_kind), intent(in) :: det_in(nint,2) integer :: i n_closed_shell = 0 do i=1,Nint @@ -24,7 +26,8 @@ end integer function n_closed_shell_cas(det_in,nint) implicit none use bitmasks - integer(bit_kind), intent(in) :: det_in(nint,2),nint + integer, intent(in) :: nint + integer(bit_kind), intent(in) :: det_in(nint,2) integer(bit_kind) :: det_tmp(nint,2) integer :: i n_closed_shell_cas = 0 diff --git a/src/Electrons/.gitignore b/src/Electrons/.gitignore deleted file mode 100644 index b2bd2f7f..00000000 --- a/src/Electrons/.gitignore +++ /dev/null @@ -1,13 +0,0 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -build.ninja -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Ezfio_files \ No newline at end of file diff --git a/src/Ezfio_files/.gitignore b/src/Ezfio_files/.gitignore deleted file mode 100644 index 24230463..00000000 --- a/src/Ezfio_files/.gitignore +++ /dev/null @@ -1,13 +0,0 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -build.ninja -.ninja_log -.ninja_deps -ezfio_interface.irp.f -README.rst \ No newline at end of file diff --git a/src/Integrals_Bielec/.gitignore b/src/Integrals_Bielec/.gitignore deleted file mode 100644 index aaf8a3d5..00000000 --- a/src/Integrals_Bielec/.gitignore +++ /dev/null @@ -1,22 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Bitmask -Electrons -Ezfio_files -IRPF90_man -IRPF90_temp -MO_Basis -Makefile -Makefile.depend -Nuclei -Pseudo -Utils -ZMQ -ezfio_interface.irp.f -irpf90.make -irpf90_entities -qp_ao_ints -tags -test_integrals \ No newline at end of file diff --git a/src/Integrals_Bielec/ao_bi_integrals.irp.f b/src/Integrals_Bielec/ao_bi_integrals.irp.f index 6ce159af..4750d5a0 100644 --- a/src/Integrals_Bielec/ao_bi_integrals.irp.f +++ b/src/Integrals_Bielec/ao_bi_integrals.irp.f @@ -346,6 +346,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ] integer :: n_integrals, rc integer :: kk, m, j1, i1, lmax + character*(64) :: fmt integral = ao_bielec_integral(1,1,1,1) @@ -365,14 +366,16 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ] call cpu_time(cpu_1) integer(ZMQ_PTR) :: zmq_to_qp_run_socket - character*(32) :: task - call new_parallel_job(zmq_to_qp_run_socket,'ao_integrals') - do l=ao_num,1,-1 - write(task,*) "triangle ", l - call add_task_to_taskserver(zmq_to_qp_run_socket,task) + character(len=:), allocatable :: task + allocate(character(len=ao_num*12) :: task) + write(fmt,*) '(', ao_num, '(I5,X,I5,''|''))' + do l=1,ao_num + write(task,fmt) (i,l, i=1,l) + call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) enddo + deallocate(task) call zmq_set_running(zmq_to_qp_run_socket) diff --git a/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f b/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f index ce4518cf..38c78388 100644 --- a/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f +++ b/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f @@ -57,12 +57,12 @@ subroutine push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, endif ! Activate is zmq_socket_push is a REQ -! integer :: idummy -! rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) -! if (rc /= 4) then -! print *, irp_here, ': f77_zmq_send( zmq_socket_push, idummy, 4, 0)' -! stop 'error' -! endif + integer :: idummy + rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) + if (rc /= 4) then + print *, irp_here, ': f77_zmq_send( zmq_socket_push, idummy, 4, 0)' + stop 'error' + endif end @@ -187,11 +187,11 @@ subroutine ao_bielec_integrals_in_map_collector rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) ! Activate if zmq_socket_pull is a REP -! rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) -! if (rc /= 4) then -! print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...' -! stop 'error' -! endif + rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) + if (rc /= 4) then + print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...' + stop 'error' + endif call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value) diff --git a/src/Integrals_Bielec/map_integrals.irp.f b/src/Integrals_Bielec/map_integrals.irp.f index 1f2a7a1b..82b89f22 100644 --- a/src/Integrals_Bielec/map_integrals.irp.f +++ b/src/Integrals_Bielec/map_integrals.irp.f @@ -44,8 +44,8 @@ subroutine bielec_integrals_index_reverse(i,j,k,l,i1) l(1) = ceiling(0.5d0*(dsqrt(8.d0*dble(i2)+1.d0)-1.d0)) i3 = i1 - ishft(i2*i2-i2,-1) k(1) = ceiling(0.5d0*(dsqrt(8.d0*dble(i3)+1.d0)-1.d0)) - j(1) = i2 - ishft(l(1)*l(1)-l(1),-1) - i(1) = i3 - ishft(k(1)*k(1)-k(1),-1) + j(1) = int(i2 - ishft(l(1)*l(1)-l(1),-1),4) + i(1) = int(i3 - ishft(k(1)*k(1)-k(1),-1),4) !ijkl i(2) = i(1) !ilkj diff --git a/src/Integrals_Bielec/mo_bi_integrals.irp.f b/src/Integrals_Bielec/mo_bi_integrals.irp.f index 442c38b5..05eb8dff 100644 --- a/src/Integrals_Bielec/mo_bi_integrals.irp.f +++ b/src/Integrals_Bielec/mo_bi_integrals.irp.f @@ -35,6 +35,8 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ] call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map) print*, 'MO integrals provided' return + else + PROVIDE ao_bielec_integrals_in_map endif if(no_vvvv_integrals)then diff --git a/src/Integrals_Monoelec/.gitignore b/src/Integrals_Monoelec/.gitignore deleted file mode 100644 index 577068de..00000000 --- a/src/Integrals_Monoelec/.gitignore +++ /dev/null @@ -1,20 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Electrons -Ezfio_files -IRPF90_man -IRPF90_temp -MO_Basis -Makefile -Makefile.depend -Nuclei -Pseudo -Utils -check_orthonormality -ezfio_interface.irp.f -irpf90.make -irpf90_entities -save_ortho_mos -tags \ No newline at end of file diff --git a/src/Integrals_Monoelec/check_orthonormality.irp.f b/src/Integrals_Monoelec/check_orthonormality.irp.f index 749e74f0..44294023 100644 --- a/src/Integrals_Monoelec/check_orthonormality.irp.f +++ b/src/Integrals_Monoelec/check_orthonormality.irp.f @@ -11,10 +11,10 @@ end subroutine do_print implicit none integer :: i,j - real :: off_diag, diag + double precision :: off_diag, diag - off_diag = 0. - diag = 0. + off_diag = 0.d0 + diag = 0.d0 do j=1,mo_tot_num do i=1,mo_tot_num off_diag += abs(mo_overlap(i,j)) diff --git a/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f b/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f index 6f1fd905..22cceab9 100644 --- a/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f +++ b/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f @@ -3,7 +3,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)] BEGIN_DOC ! Pseudo-potential integrals END_DOC - + if (read_ao_one_integrals) then call read_one_e_integrals('ao_pseudo_integral', ao_pseudo_integral,& size(ao_pseudo_integral,1), size(ao_pseudo_integral,2)) @@ -53,6 +53,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu call wall_time(wall_1) call cpu_time(cpu_1) + thread_num = 0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & @@ -65,6 +66,8 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu !$OMP wall_1) !$ thread_num = omp_get_thread_num() + + wall_0 = wall_1 !$OMP DO SCHEDULE (guided) do j = 1, ao_num @@ -102,7 +105,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu pseudo_n_k_transp (1,k), & pseudo_dz_k_transp(1,k), & A_center,power_A,alpha,B_center,power_B,beta,C_center) - enddo ao_pseudo_integral_local(i,j) = ao_pseudo_integral_local(i,j) +& ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c @@ -150,12 +152,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu call wall_time(wall_1) call cpu_time(cpu_1) thread_num = 0 -!write(34,*) 'xxxNONLOCxxx' -!write(34,*) ' pseudo_lmax,pseudo_kmax', pseudo_lmax,pseudo_kmax -!write(34,*) ' pseudo_v_kl_transp(1,0,k)', pseudo_v_kl_transp -!write(34,*) ' pseudo_n_kl_transp(1,0,k)', pseudo_n_kl_transp -!write(34,*) ' pseudo_dz_kl_transp(1,0,k)', pseudo_dz_kl_transp -!write(34,*) 'xxxNONLOCxxx' !$OMP PARALLEL & !$OMP DEFAULT (NONE) & @@ -169,8 +165,9 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu !$ thread_num = omp_get_thread_num() + wall_0 = wall_1 !$OMP DO SCHEDULE (guided) - +! do j = 1, ao_num num_A = ao_nucl(j) @@ -207,15 +204,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu pseudo_n_kl_transp(1,0,k), & pseudo_dz_kl_transp(1,0,k), & A_center,power_A,alpha,B_center,power_B,beta,C_center) -! write(34,*) i,j,k -! write(34,*) & -! A_center,power_A,alpha,B_center,power_B,beta,C_center, & -! Vpseudo(pseudo_lmax,pseudo_kmax, & -! pseudo_v_kl_transp(1,0,k), & -! pseudo_n_kl_transp(1,0,k), & -! pseudo_dz_kl_transp(1,0,k), & -! A_center,power_A,alpha,B_center,power_B,beta,C_center) -! write(34,*) '' enddo ao_pseudo_integral_non_local(i,j) = ao_pseudo_integral_non_local(i,j) +& ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c @@ -232,12 +220,12 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu endif endif enddo - + !$OMP END DO - + !$OMP END PARALLEL - - + + END_PROVIDER BEGIN_PROVIDER [ double precision, pseudo_v_k_transp, (pseudo_klocmax,nucl_num) ] diff --git a/src/Integrals_Monoelec/pseudopot.f90 b/src/Integrals_Monoelec/pseudopot.f90 index d77b3ca0..a69aa42d 100644 --- a/src/Integrals_Monoelec/pseudopot.f90 +++ b/src/Integrals_Monoelec/pseudopot.f90 @@ -15,14 +15,10 @@ double precision function Vps & implicit none integer n_a(3),n_b(3) double precision g_a,g_b,a(3),b(3),c(3) -integer kmax_max,lmax_max -parameter (kmax_max=2,lmax_max=2) -integer lmax,kmax,n_kl(kmax_max,0:lmax_max) -double precision v_kl(kmax_max,0:lmax_max),dz_kl(kmax_max,0:lmax_max) -integer klocmax_max -parameter (klocmax_max=10) -integer klocmax,n_k(klocmax_max) -double precision v_k(klocmax_max),dz_k(klocmax_max) +integer lmax,kmax,n_kl(kmax,0:lmax) +double precision v_kl(kmax,0:lmax),dz_kl(kmax,0:lmax) +integer klocmax,n_k(klocmax) +double precision v_k(klocmax),dz_k(klocmax) double precision Vloc,Vpseudo Vps=Vloc(klocmax,v_k,n_k,dz_k,a,n_a,g_a,b,n_b,g_b,c) & @@ -36,13 +32,10 @@ double precision function Vps_num & implicit none integer n_a(3),n_b(3) double precision g_a,g_b,a(3),b(3),c(3),rmax -integer kmax_max,lmax_max -parameter (kmax_max=2,lmax_max=2) -integer lmax,kmax,n_kl(kmax_max,0:lmax_max) -double precision v_kl(kmax_max,0:lmax_max),dz_kl(kmax_max,0:lmax_max) -integer klocmax_max;parameter (klocmax_max=10) -integer klocmax,n_k(klocmax_max) -double precision v_k(klocmax_max),dz_k(klocmax_max) +integer lmax,kmax,n_kl(kmax,0:lmax) +double precision v_kl(kmax,0:lmax),dz_kl(kmax,0:lmax) +integer klocmax,n_k(klocmax) +double precision v_k(klocmax),dz_k(klocmax) double precision Vloc_num,Vpseudo_num,v1,v2 integer npts,nptsgrid nptsgrid=50 @@ -54,11 +47,9 @@ end double precision function Vloc_num(npts_over,xmax,klocmax,v_k,n_k,dz_k,a,n_a,g_a,b,n_b,g_b,c) implicit none -integer klocmax_max -parameter (klocmax_max=10) integer klocmax -double precision v_k(klocmax_max),dz_k(klocmax_max) -integer n_k(klocmax_max) +double precision v_k(klocmax),dz_k(klocmax) +integer n_k(klocmax) integer npts_over,ix,iy,iz double precision xmax,dx,x,y,z double precision a(3),b(3),c(3),term,r,orb_phi,g_a,g_b,ac(3),bc(3) @@ -705,12 +696,9 @@ end double precision function Vloc(klocmax,v_k,n_k,dz_k,a,n_a,g_a,b,n_b,g_b,c) implicit none -integer klocmax_max,lmax_max,ntot_max -parameter (klocmax_max=10,lmax_max=2) -parameter (ntot_max=10) integer klocmax -double precision v_k(klocmax_max),dz_k(klocmax_max),crochet,bigA -integer n_k(klocmax_max) +double precision v_k(klocmax),dz_k(klocmax),crochet,bigA +integer n_k(klocmax) double precision a(3),g_a,b(3),g_b,c(3),d(3) integer n_a(3),n_b(3),ntotA,ntotB,ntot,m integer i,l,k,ktot,k1,k2,k3,k1p,k2p,k3p @@ -719,6 +707,7 @@ double precision,allocatable :: array_R_loc(:,:,:) double precision,allocatable :: array_coefs(:,:,:,:,:,:) double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg + fourpi=4.d0*dacos(-1.d0) f=fourpi**1.5d0 ac=dsqrt((a(1)-c(1))**2+(a(2)-c(2))**2+(a(3)-c(3))**2) @@ -755,8 +744,8 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg dreal=2.d0*d2 - allocate (array_R_loc(-2:ntot_max+klocmax_max,klocmax_max,0:ntot_max)) - allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max)) + allocate (array_R_loc(-2:ntot+klocmax,klocmax,0:ntot)) + allocate (array_coefs(0:ntot,0:ntot,0:ntot,0:ntot,0:ntot,0:ntot)) do ktot=-2,ntotA+ntotB+klocmax do l=0,ntot @@ -2111,9 +2100,7 @@ end ! r : Distance between the Atomic Orbital center and the considered point double precision function ylm_orb(l,m,c,a,n_a,g_a,r) implicit none -integer lmax_max,ntot_max -parameter (lmax_max=2) -parameter (ntot_max=14) +integer lmax_max integer l,m double precision a(3),g_a,c(3) double precision prod,binom_func,accu,bigI,ylm,bessel_mod @@ -2131,7 +2118,6 @@ factor=fourpi*dexp(-arg) areal=2.d0*g_a*ac ntotA=n_a(1)+n_a(2)+n_a(3) -if(ntotA.gt.ntot_max)stop 'increase ntot_max' if(ac.eq.0.d0)then ylm_orb=dsqrt(fourpi)*r**ntotA*dexp(-g_a*r**2)*bigI(0,0,l,m,n_a(1),n_a(2),n_a(3)) diff --git a/src/MOGuess/.gitignore b/src/MOGuess/.gitignore deleted file mode 100644 index a912636d..00000000 --- a/src/MOGuess/.gitignore +++ /dev/null @@ -1,20 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Electrons -Ezfio_files -H_CORE_guess -IRPF90_man -IRPF90_temp -Integrals_Monoelec -MO_Basis -Makefile -Makefile.depend -Nuclei -Pseudo -Utils -ezfio_interface.irp.f -irpf90.make -irpf90_entities -tags \ No newline at end of file diff --git a/src/MO_Basis/.gitignore b/src/MO_Basis/.gitignore deleted file mode 100644 index 110e93f9..00000000 --- a/src/MO_Basis/.gitignore +++ /dev/null @@ -1,17 +0,0 @@ -# Automatically created by $QP_ROOT/scripts/module/module_handler.py -.ninja_deps -.ninja_log -AO_Basis -Electrons -Ezfio_files -IRPF90_man -IRPF90_temp -Makefile -Makefile.depend -Nuclei -Utils -ezfio_interface.irp.f -irpf90.make -irpf90_entities -swap_mos -tags \ No newline at end of file diff --git a/src/MO_Basis/EZFIO.cfg b/src/MO_Basis/EZFIO.cfg index 5aec39e0..368b70a0 100644 --- a/src/MO_Basis/EZFIO.cfg +++ b/src/MO_Basis/EZFIO.cfg @@ -20,7 +20,13 @@ doc: MO occupation numbers interface: ezfio size: (mo_basis.mo_tot_num) +[mo_class] +type: character*(32) +doc: c: core, i: inactive, a: active, v: virtual, d: deleted +interface: ezfio, provider +size: (mo_basis.mo_tot_num) + [ao_md5] type: character*(32) doc: Ao_md5 -interface: ezfio \ No newline at end of file +interface: ezfio diff --git a/src/MO_Basis/ao_ortho_canonical.irp.f b/src/MO_Basis/ao_ortho_canonical.irp.f index 95a771b0..48341129 100644 --- a/src/MO_Basis/ao_ortho_canonical.irp.f +++ b/src/MO_Basis/ao_ortho_canonical.irp.f @@ -42,7 +42,7 @@ 9;; END_TEMPLATE case default - stop 'Error in ao_cart_to_sphe' + stop 'Error in ao_cart_to_sphe : angular momentum too high' end select enddo diff --git a/src/MO_Basis/cholesky_mo.irp.f b/src/MO_Basis/cholesky_mo.irp.f index 97b6abd2..65184c1e 100644 --- a/src/MO_Basis/cholesky_mo.irp.f +++ b/src/MO_Basis/cholesky_mo.irp.f @@ -1,8 +1,20 @@ subroutine cholesky_mo(n,m,P,LDP,C,LDC,tol_in,rank) implicit none BEGIN_DOC -! Cholesky decomposition of AO Density matrix to -! generate MOs +! Cholesky decomposition of AO Density matrix +! +! n : Number of AOs + +! m : Number of MOs +! +! P(LDP,n) : Density matrix in AO basis +! +! C(LDC,m) : MOs +! +! tol_in : tolerance +! +! rank : Nomber of local MOs (output) +! END_DOC integer, intent(in) :: n,m, LDC, LDP double precision, intent(in) :: P(LDP,n) @@ -15,9 +27,6 @@ subroutine cholesky_mo(n,m,P,LDP,C,LDC,tol_in,rank) integer :: ipiv(n) double precision:: tol double precision, allocatable :: W(:,:), work(:) - !DEC$ ATTRIBUTES ALIGN: 32 :: W - !DEC$ ATTRIBUTES ALIGN: 32 :: work - !DEC$ ATTRIBUTES ALIGN: 32 :: ipiv allocate(W(LDC,n),work(2*n)) tol=tol_in @@ -41,40 +50,37 @@ subroutine cholesky_mo(n,m,P,LDP,C,LDC,tol_in,rank) deallocate(W,work) end -BEGIN_PROVIDER [ double precision, mo_density_matrix, (mo_tot_num_align, mo_tot_num) ] +subroutine svd_mo(n,m,P,LDP,C,LDC) implicit none BEGIN_DOC - ! Density matrix in MO basis - END_DOC - integer :: i,j,k - mo_density_matrix = 0.d0 - do k=1,mo_tot_num - if (mo_occ(k) == 0.d0) then - cycle - endif - do j=1,ao_num - do i=1,ao_num - mo_density_matrix(i,j) = mo_density_matrix(i,j) + & - mo_occ(k) * mo_coef(i,k) * mo_coef(j,k) - enddo - enddo - enddo -END_PROVIDER +! Singular value decomposition of the AO Density matrix +! +! n : Number of AOs -BEGIN_PROVIDER [ double precision, mo_density_matrix_virtual, (mo_tot_num_align, mo_tot_num) ] - implicit none - BEGIN_DOC - ! Density matrix in MO basis (virtual MOs) +! m : Number of MOs +! +! P(LDP,n) : Density matrix in AO basis +! +! C(LDC,m) : MOs +! +! tol_in : tolerance +! +! rank : Nomber of local MOs (output) +! END_DOC - integer :: i,j,k - mo_density_matrix_virtual = 0.d0 - do k=1,mo_tot_num - do j=1,ao_num - do i=1,ao_num - mo_density_matrix_virtual(i,j) = mo_density_matrix_virtual(i,j) + & - (2.d0-mo_occ(k)) * mo_coef(i,k) * mo_coef(j,k) - enddo - enddo - enddo -END_PROVIDER + integer, intent(in) :: n,m, LDC, LDP + double precision, intent(in) :: P(LDP,n) + double precision, intent(out) :: C(LDC,m) + + integer :: info + integer :: i,k + integer :: ipiv(n) + double precision:: tol + double precision, allocatable :: W(:,:), work(:) + + allocate(W(LDC,n),work(2*n)) + call svd(P,LDP,C,LDC,W,size(W,1),m,n) + + deallocate(W,work) +end diff --git a/src/MO_Basis/mos.irp.f b/src/MO_Basis/mos.irp.f index 69abf7b3..19835395 100644 --- a/src/MO_Basis/mos.irp.f +++ b/src/MO_Basis/mos.irp.f @@ -258,3 +258,4 @@ subroutine mix_mo_jk(j,k) enddo end + diff --git a/src/MO_Basis/utils.irp.f b/src/MO_Basis/utils.irp.f index 0f338877..750e3420 100644 --- a/src/MO_Basis/utils.irp.f +++ b/src/MO_Basis/utils.irp.f @@ -88,7 +88,7 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign) enddo endif do i=1,m - write (output_mo_basis,'(I8,X,F16.10)') i,eigvalues(i) + write (output_mo_basis,'(I8,1X,F16.10)') i,eigvalues(i) enddo write (output_mo_basis,'(A)') '======== ================' write (output_mo_basis,'(A)') '' @@ -135,7 +135,7 @@ subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label) write (output_mo_basis,'(A)') '======== ================' do i=1,m - write (output_mo_basis,'(I8,X,F16.10)') i,D(i) + write (output_mo_basis,'(I8,1X,F16.10)') i,D(i) enddo write (output_mo_basis,'(A)') '======== ================' write (output_mo_basis,'(A)') '' @@ -215,7 +215,7 @@ subroutine mo_as_eigvectors_of_mo_matrix_sort_by_observable(matrix,observable,n, write (output_mo_basis,'(A)') '' write (output_mo_basis,'(A)') '======== ================' do i = 1, m - write (output_mo_basis,'(I8,X,F16.10)') i,eigvalues(i) + write (output_mo_basis,'(I8,1X,F16.10)') i,eigvalues(i) enddo write (output_mo_basis,'(A)') '======== ================' write (output_mo_basis,'(A)') '' diff --git a/src/Nuclei/.gitignore b/src/Nuclei/.gitignore deleted file mode 100644 index f09c71f7..00000000 --- a/src/Nuclei/.gitignore +++ /dev/null @@ -1,14 +0,0 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -build.ninja -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Ezfio_files -Utils \ No newline at end of file diff --git a/src/Nuclei/nuclei.irp.f b/src/Nuclei/nuclei.irp.f index a8def602..34fae989 100644 --- a/src/Nuclei/nuclei.irp.f +++ b/src/Nuclei/nuclei.irp.f @@ -37,8 +37,8 @@ BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num_aligned,3) ] enddo deallocate(buffer) - character*(64), parameter :: f = '(A16, 4(X,F12.6))' - character*(64), parameter :: ft= '(A16, 4(X,A12 ))' + character*(64), parameter :: f = '(A16, 4(1X,F12.6))' + character*(64), parameter :: ft= '(A16, 4(1X,A12 ))' double precision, parameter :: a0= 0.529177249d0 call write_time(output_Nuclei) write(output_Nuclei,'(A)') '' @@ -169,7 +169,7 @@ END_PROVIDER 'Nuclear repulsion energy') END_PROVIDER -BEGIN_PROVIDER [ character*(128), element_name, (36)] +BEGIN_PROVIDER [ character*(128), element_name, (78)] BEGIN_DOC ! Array of the name of element, sorted by nuclear charge (integer) END_DOC @@ -209,4 +209,47 @@ BEGIN_PROVIDER [ character*(128), element_name, (36)] element_name(34) = 'Se' element_name(35) = 'Br' element_name(36) = 'Kr' + element_name(37) = 'Rb' + element_name(38) = 'Sr' + element_name(39) = 'Y' + element_name(40) = 'Zr' + element_name(41) = 'Nb' + element_name(42) = 'Mo' + element_name(43) = 'Tc' + element_name(44) = 'Ru' + element_name(45) = 'Rh' + element_name(46) = 'Pd' + element_name(47) = 'Ag' + element_name(48) = 'Cd' + element_name(49) = 'In' + element_name(50) = 'Sn' + element_name(51) = 'Sb' + element_name(52) = 'Te' + element_name(53) = 'I' + element_name(54) = 'Xe' + element_name(55) = 'Cs' + element_name(56) = 'Ba' + element_name(57) = 'La' + element_name(58) = 'Ce' + element_name(59) = 'Pr' + element_name(60) = 'Nd' + element_name(61) = 'Pm' + element_name(62) = 'Sm' + element_name(63) = 'Eu' + element_name(64) = 'Gd' + element_name(65) = 'Tb' + element_name(66) = 'Dy' + element_name(67) = 'Ho' + element_name(68) = 'Er' + element_name(69) = 'Tm' + element_name(70) = 'Yb' + element_name(71) = 'Lu' + element_name(72) = 'Hf' + element_name(73) = 'Ta' + element_name(74) = 'W' + element_name(75) = 'Re' + element_name(76) = 'Os' + element_name(77) = 'Ir' + element_name(78) = 'Pt' + END_PROVIDER diff --git a/src/Pseudo/.gitignore b/src/Pseudo/.gitignore deleted file mode 100644 index 7305be49..00000000 --- a/src/Pseudo/.gitignore +++ /dev/null @@ -1,15 +0,0 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -build.ninja -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Nuclei -Ezfio_files -Utils \ No newline at end of file diff --git a/src/Pseudo/EZFIO.cfg b/src/Pseudo/EZFIO.cfg index 04eea7c6..fc23b678 100644 --- a/src/Pseudo/EZFIO.cfg +++ b/src/Pseudo/EZFIO.cfg @@ -86,16 +86,4 @@ doc: QMC grid interface: ezfio size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size) -[disk_access_pseudo_local_integrals] -type: Disk_access -doc: Read/Write the local ntegrals from/to disk [ Write | Read | None ] -interface: ezfio,provider,ocaml -default: None - -[disk_access_pseudo_no_local_integrals] -type: Disk_access -doc: Read/Write the no-local ntegrals from/to disk [ Write | Read | None ] -interface: ezfio,provider,ocaml -default: None - diff --git a/src/Utils/.gitignore b/src/Utils/.gitignore deleted file mode 100644 index 85ad9d4e..00000000 --- a/src/Utils/.gitignore +++ /dev/null @@ -1,12 +0,0 @@ -# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -build.ninja -.ninja_log -.ninja_deps -ezfio_interface.irp.f \ No newline at end of file diff --git a/src/Utils/LinearAlgebra.irp.f b/src/Utils/LinearAlgebra.irp.f index 44a15ddf..9f94bb62 100644 --- a/src/Utils/LinearAlgebra.irp.f +++ b/src/Utils/LinearAlgebra.irp.f @@ -26,7 +26,7 @@ subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n) lwork = -1 call dgesvd('A','A', m, n, A_tmp, LDA, & D, U, LDU, Vt, LDVt, work, lwork, info) - lwork = work(1) + lwork = int(work(1)) deallocate(work) allocate(work(lwork)) @@ -149,11 +149,11 @@ subroutine ortho_qr(A,LDA,m,n) allocate (jpvt(n), tau(n), work(1)) LWORK=-1 call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO ) - LWORK=2*WORK(1) + LWORK=2*int(WORK(1)) deallocate(WORK) allocate(WORK(LWORK)) - call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO ) - call dorgqr(m, n, n, A, LDA, tau, WORK, LWORK, INFO) + call dgeqrf(m, n, A, LDA, TAU, WORK, LWORK, INFO ) + call dorgqr(m, n, n, A, LDA, tau, WORK, LWORK, INFO) deallocate(WORK,jpvt,tau) end @@ -293,7 +293,7 @@ subroutine get_pseudo_inverse(A,m,n,C,LDA) print *, info, ': SVD failed' stop endif - lwork = work(1) + lwork = int(work(1)) deallocate(work) allocate(work(lwork)) call dgesvd('S','A', m, n, A_tmp, m,D,U,m,Vt,n,work,lwork,info) diff --git a/src/Utils/constants.include.F b/src/Utils/constants.include.F index 991ef80a..4974fd8e 100644 --- a/src/Utils/constants.include.F +++ b/src/Utils/constants.include.F @@ -1,5 +1,6 @@ integer, parameter :: max_dim = 511 integer, parameter :: SIMD_vector = 32 +integer, parameter :: N_int_max = 16 double precision, parameter :: pi = dacos(-1.d0) double precision, parameter :: sqpi = dsqrt(dacos(-1.d0)) diff --git a/src/Utils/map_functions.irp.f b/src/Utils/map_functions.irp.f index 68ba342c..0378c253 100644 --- a/src/Utils/map_functions.irp.f +++ b/src/Utils/map_functions.irp.f @@ -73,10 +73,11 @@ subroutine map_load_from_disk(filename,map) implicit none character*(*), intent(in) :: filename type(map_type), intent(inout) :: map + double precision :: x type(c_ptr) :: c_pointer(3) integer :: fd(3) - integer*8 :: i,k - integer :: n_elements + integer*8 :: i,k,l + integer*4 :: j,n_elements @@ -95,20 +96,34 @@ subroutine map_load_from_disk(filename,map) call mmap(trim(filename)//'_consolidated_value', (/ map % n_elements /), integral_kind, fd(3), .True., c_pointer(3)) call c_f_pointer(c_pointer(3),map % consolidated_value, (/ map % n_elements /)) + l = 0_8 k = 1_8 + x = 0.d0 do i=0_8, map % map_size deallocate(map % map(i) % value) deallocate(map % map(i) % key) map % map(i) % value => map % consolidated_value ( map % consolidated_idx (i+1) :) map % map(i) % key => map % consolidated_key ( map % consolidated_idx (i+1) :) map % map(i) % sorted = .True. - n_elements = map % consolidated_idx (i+2) - k + n_elements = int( map % consolidated_idx (i+2) - k, 4) k = map % consolidated_idx (i+2) map % map(i) % map_size = n_elements map % map(i) % n_elements = n_elements + ! Load memory from disk + do j=1,n_elements + x = x + map % map(i) % value(j) + l = iand(l,int(map % map(i) % key(j),8)) + if (map % map(i) % value(j) > 1.e30) then + stop 'Error in integrals file' + endif + if (map % map(i) % key(j) < 0) then + stop 'Error in integrals file' + endif + enddo enddo + map % sorted = x>0 .or. l == 0_8 map % n_elements = k-1 - map % sorted = .True. + map % sorted = map % sorted .or. .True. map % consolidated = .True. end diff --git a/src/Utils/map_module.f90 b/src/Utils/map_module.f90 index 80260233..ac16f97e 100644 --- a/src/Utils/map_module.f90 +++ b/src/Utils/map_module.f90 @@ -53,17 +53,17 @@ module map_module end module map_module -real function map_mb(map) +double precision function map_mb(map) use map_module use omp_lib implicit none type (map_type), intent(in) :: map integer(map_size_kind) :: i - map_mb = 8+map_size_kind+map_size_kind+omp_lock_kind+4 + map_mb = dble(8+map_size_kind+map_size_kind+omp_lock_kind+4) do i=0,map%map_size - map_mb = map_mb + map%map(i)%map_size*(cache_key_kind+integral_kind) +& - 8+8+4+cache_map_size_kind+cache_map_size_kind+omp_lock_kind + map_mb = map_mb + dble(map%map(i)%map_size*(cache_key_kind+integral_kind) +& + 8+8+4+cache_map_size_kind+cache_map_size_kind+omp_lock_kind) enddo map_mb = map_mb / (1024.d0*1024.d0) end @@ -406,8 +406,8 @@ subroutine map_update(map, key, value, sze, thr) call cache_map_reallocate(local_map, local_map%n_elements + local_map%n_elements) call cache_map_shrink(local_map,thr) endif - cache_key = iand(key(i),map_mask) - local_map%n_elements = local_map%n_elements + 1_8 + cache_key = int(iand(key(i),map_mask),2) + local_map%n_elements = local_map%n_elements + 1 local_map%value(local_map%n_elements) = value(i) local_map%key(local_map%n_elements) = cache_key local_map%sorted = .False. @@ -464,7 +464,7 @@ subroutine map_append(map, key, value, sze) if (n_elements == map%map(idx_cache)%map_size) then call cache_map_reallocate(map%map(idx_cache), n_elements+ ishft(n_elements,-1)) endif - cache_key = iand(key(i),map_mask) + cache_key = int(iand(key(i),map_mask),2) map%map(idx_cache)%value(n_elements) = value(i) map%map(idx_cache)%key(n_elements) = cache_key map%map(idx_cache)%n_elements = n_elements @@ -615,7 +615,7 @@ subroutine search_key_big_interval(key,X,sze,idx,ibegin_in,iend_in) idx = -1 return endif - cache_key = iand(key,map_mask) + cache_key = int(iand(key,map_mask),2) ibegin = min(ibegin_in,sze) iend = min(iend_in,sze) if ((cache_key > X(ibegin)) .and. (cache_key < X(iend))) then @@ -723,7 +723,7 @@ subroutine search_key_value_big_interval(key,value,X,Y,sze,idx,ibegin_in,iend_in value = 0.d0 return endif - cache_key = iand(key,map_mask) + cache_key = int(iand(key,map_mask),2) ibegin = min(ibegin_in,sze) iend = min(iend_in,sze) if ((cache_key > X(ibegin)) .and. (cache_key < X(iend))) then diff --git a/src/ZMQ/utils.irp.f b/src/ZMQ/utils.irp.f index bf83cae4..e61cf92a 100644 --- a/src/ZMQ/utils.irp.f +++ b/src/ZMQ/utils.irp.f @@ -1000,4 +1000,3 @@ subroutine wait_for_states(state_wait,state,n) end - diff --git a/tests/bats/cassd.bats b/tests/bats/cassd.bats index 2a8fabc2..67c35235 100644 --- a/tests/bats/cassd.bats +++ b/tests/bats/cassd.bats @@ -13,14 +13,14 @@ source $QP_ROOT/tests/bats/common.bats.sh qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]" qp_run cassd_zmq $INPUT energy="$(ezfio get cas_sd_zmq energy_pt2)" - eq $energy -76.231084536315 5.E-5 + eq $energy -76.231248286858 5.E-5 - ezfio set determinants n_det_max 2048 + ezfio set determinants n_det_max 1024 ezfio set determinants read_wf True ezfio set perturbation do_pt2_end True qp_run cassd_zmq $INPUT ezfio set determinants read_wf False energy="$(ezfio get cas_sd_zmq energy)" - eq $energy -76.2300887947446 2.E-5 + eq $energy -76.2225678834779 2.E-5 } diff --git a/tests/bats/fci.bats b/tests/bats/fci.bats index 79ff91ab..6cded581 100644 --- a/tests/bats/fci.bats +++ b/tests/bats/fci.bats @@ -42,11 +42,13 @@ function run_FCI_ZMQ() { qp_set_mo_class h2o.ezfio -core "[1]" -act "[2-12]" -del "[13-24]" } @test "FCI H2O cc-pVDZ" { - run_FCI h2o.ezfio 2000 -0.761255633582109E+02 -0.761258377850042E+02 + run_FCI h2o.ezfio 2000 -76.1253758241716 -76.1258130146102 } + + @test "FCI-ZMQ H2O cc-pVDZ" { - run_FCI_ZMQ h2o.ezfio 2000 -0.761255633582109E+02 -0.761258377850042E+02 + run_FCI_ZMQ h2o.ezfio 2000 -76.1250552686394 -76.1258817228809 } diff --git a/tests/bats/mrcepa0.bats b/tests/bats/mrcepa0.bats index dc9e0bb4..9a62885e 100644 --- a/tests/bats/mrcepa0.bats +++ b/tests/bats/mrcepa0.bats @@ -16,7 +16,7 @@ source $QP_ROOT/tests/bats/common.bats.sh ezfio set mrcepa0 n_it_max_dressed_ci 3 qp_run $EXE $INPUT energy="$(ezfio get mrcepa0 energy_pt2)" - eq $energy -76.23752746236 1.e-4 + eq $energy -76.2382106224545 1.e-4 } @test "MRCC H2O cc-pVDZ" { @@ -32,7 +32,7 @@ source $QP_ROOT/tests/bats/common.bats.sh ezfio set mrcepa0 n_it_max_dressed_ci 3 qp_run $EXE $INPUT energy="$(ezfio get mrcepa0 energy_pt2)" - eq $energy -76.237469267705 2.e-4 + eq $energy -76.2381754078899 1.e-4 } @test "MRSC2 H2O cc-pVDZ" { @@ -48,7 +48,7 @@ source $QP_ROOT/tests/bats/common.bats.sh ezfio set mrcepa0 n_it_max_dressed_ci 3 qp_run $EXE $INPUT energy="$(ezfio get mrcepa0 energy_pt2)" - eq $energy -76.2347764009137 2.e-4 + eq $energy -76.235786994991 2.e-4 } @test "MRCEPA0 H2O cc-pVDZ" { @@ -64,6 +64,6 @@ source $QP_ROOT/tests/bats/common.bats.sh ezfio set mrcepa0 n_it_max_dressed_ci 3 qp_run $EXE $INPUT energy="$(ezfio get mrcepa0 energy_pt2)" - eq $energy -76.2406942855164 2.e-4 + eq $energy -76.2411829210128 2.e-4 } diff --git a/tests/input/h2o.xyz b/tests/input/h2o.xyz index 99268e5d..e8cd039b 100644 --- a/tests/input/h2o.xyz +++ b/tests/input/h2o.xyz @@ -1,6 +1,6 @@ 3 XYZ file: coordinates in Angstrom -O 0.0000000000 -0.3880000000 0.0000000000 H 0.7510000000 0.1940000000 0.0000000000 +O 0.0000000000 -0.3880000000 0.0000000000 H -0.7510000000 0.1940000000 0.0000000000

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