From b5637661fa80c3277df196d52a8ceb4cc0a38106 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 15 Nov 2023 13:10:14 +0100 Subject: [PATCH 1/4] Fix shell_index when converting file --- bin/qp_convert_output_to_ezfio | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio index 091423e4..32721e1e 100755 --- a/bin/qp_convert_output_to_ezfio +++ b/bin/qp_convert_output_to_ezfio @@ -224,14 +224,18 @@ def write_ezfio(res, filename): exponent += [p.expo for p in b.prim] ang_mom.append(str.count(s, "z")) shell_prim_num.append(len(b.prim)) - shell_index += [nshell_tot+1] * len(b.prim) + shell_index += [nshell_tot] * len(b.prim) + + shell_num = len(ang_mom) + assert(shell_index[0] = 1) + assert(shell_index[-1] = shell_num) # ~#~#~#~#~ # # W r i t e # # ~#~#~#~#~ # ezfio.set_basis_basis("Read from ResultsFile") - ezfio.set_basis_shell_num(len(ang_mom)) + ezfio.set_basis_shell_num(shell_num) ezfio.set_basis_basis_nucleus_index(nucl_index) ezfio.set_basis_prim_num(len(coefficient)) From b9932c0e77b1b07e242e4d55c4679603b7bb964a Mon Sep 17 00:00:00 2001 From: eginer Date: Mon, 26 Feb 2024 15:33:36 +0100 Subject: [PATCH 2/4] added swaping between Left/Right MOs when large angles --- plugins/local/tc_scf/routines_rotates.irp.f | 70 +++++++++++++++++++-- src/mo_one_e_ints/spread_dipole_mo.irp.f | 18 ++++++ src/utils/linear_algebra.irp.f | 15 +++-- 3 files changed, 94 insertions(+), 9 deletions(-) diff --git a/plugins/local/tc_scf/routines_rotates.irp.f b/plugins/local/tc_scf/routines_rotates.irp.f index cc825429..c42e846e 100644 --- a/plugins/local/tc_scf/routines_rotates.irp.f +++ b/plugins/local/tc_scf/routines_rotates.irp.f @@ -103,7 +103,7 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles) double precision, allocatable :: stmp(:,:), T(:,:), Snew(:,:), smat2(:,:) double precision, allocatable :: mo_l_coef_tmp(:,:), mo_r_coef_tmp(:,:), mo_l_coef_new(:,:) - E_thr = 1d-8 + E_thr = 1d-04 E_old = TC_HF_energy allocate(mo_l_coef_old(ao_num,mo_num), mo_r_coef_old(ao_num,mo_num)) mo_r_coef_old = mo_r_coef @@ -164,10 +164,42 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles) allocate(mo_r_coef_tmp(ao_num,n_degen), mo_l_coef_tmp(ao_num,n_degen), mo_l_coef_new(ao_num,n_degen)) allocate(T(n_degen,n_degen), Snew(n_degen,n_degen)) - do j = 1, n_degen - mo_r_coef_tmp(1:ao_num,j) = mo_r_coef_new(1:ao_num,list_degen(i,j)) - mo_l_coef_tmp(1:ao_num,j) = mo_l_coef(1:ao_num,list_degen(i,j)) - enddo + print*,'Right orbitals before' + do j = 1, n_degen + write(*,'(100(F16.10,X))') mo_r_coef_new(1:ao_num,list_degen(i,j)) + enddo + print*,'Left orbitals before' + do j = 1, n_degen + write(*,'(100(F16.10,X))')mo_l_coef(1:ao_num,list_degen(i,j)) + enddo + if(angle_left_right(list_degen(i,1)).gt.80.d0.and.n_degen==2)then + integer :: i_list, j_list + i_list = list_degen(i,1) + j_list = list_degen(i,2) + print*,'Huge angle !!! == ',angle_left_right(list_degen(i,1)),angle_left_right(list_degen(i,2)) + print*,'i_list = ',i_list + print*,'i_list = ',j_list + print*,'Swapping left/right orbitals' + call print_strong_overlap(i_list, j_list) + mo_r_coef_tmp(1:ao_num,1) = mo_r_coef_new(1:ao_num,i_list) + mo_r_coef_tmp(1:ao_num,2) = mo_l_coef(1:ao_num,i_list) + mo_l_coef_tmp(1:ao_num,1) = mo_l_coef(1:ao_num,j_list) + mo_l_coef_tmp(1:ao_num,2) = mo_r_coef_new(1:ao_num,j_list) + else + do j = 1, n_degen + print*,'i_list = ',list_degen(i,j) + mo_r_coef_tmp(1:ao_num,j) = mo_r_coef_new(1:ao_num,list_degen(i,j)) + mo_l_coef_tmp(1:ao_num,j) = mo_l_coef(1:ao_num,list_degen(i,j)) + enddo + endif + print*,'Right orbitals ' + do j = 1, n_degen + write(*,'(100(F16.10,X))')mo_r_coef_tmp(1:ao_num,j) + enddo + print*,'Left orbitals ' + do j = 1, n_degen + write(*,'(100(F16.10,X))')mo_l_coef_tmp(1:ao_num,j) + enddo ! Orthogonalization of right functions print *, ' Orthogonalization of RIGHT functions' print *, ' ------------------------------------' @@ -445,3 +477,31 @@ subroutine sort_by_tc_fock end + +subroutine print_strong_overlap(i_list, j_list) + implicit none + integer, intent(in) :: i_list,j_list + double precision :: o_i, o_j,o_ij + double precision :: s_mat_r(2,2),s_mat_l(2,2) + o_i = dsqrt(overlap_mo_r(i_list, i_list)) + o_j = dsqrt(overlap_mo_r(j_list, j_list)) + o_ij = overlap_mo_r(j_list, i_list) + s_mat_r(1,1) = o_i*o_i + s_mat_r(2,1) = o_ij/(o_i * o_j) + s_mat_r(2,2) = o_j*o_j + s_mat_r(1,2) = s_mat_r(2,1) + print*,'Right overlap matrix ' + write(*,'(2(F10.5,X))')s_mat_r(1:2,1) + write(*,'(2(F10.5,X))')s_mat_r(1:2,2) + o_i = dsqrt(overlap_mo_l(i_list, i_list)) + o_j = dsqrt(overlap_mo_l(j_list, j_list)) + o_ij = overlap_mo_l(j_list, i_list) + s_mat_l(1,1) = o_i*o_i + s_mat_l(2,1) = o_ij/(o_i * o_j) + s_mat_l(2,2) = o_j*o_j + s_mat_l(1,2) = s_mat_l(2,1) + print*,'Left overlap matrix ' + write(*,'(2(F10.5,X))')s_mat_l(1:2,1) + write(*,'(2(F10.5,X))')s_mat_l(1:2,2) + +end diff --git a/src/mo_one_e_ints/spread_dipole_mo.irp.f b/src/mo_one_e_ints/spread_dipole_mo.irp.f index e4484433..b0a7198b 100644 --- a/src/mo_one_e_ints/spread_dipole_mo.irp.f +++ b/src/mo_one_e_ints/spread_dipole_mo.irp.f @@ -58,3 +58,21 @@ END_PROVIDER ) END_PROVIDER + BEGIN_PROVIDER [double precision, mo_spread_centered_x, (mo_num, mo_num) ] +&BEGIN_PROVIDER [double precision, mo_spread_centered_y, (mo_num, mo_num) ] +&BEGIN_PROVIDER [double precision, mo_spread_centered_z, (mo_num, mo_num) ] + BEGIN_DOC + ! array of the integrals of MO_i * (x^2 - ^2) MO_j = MO_i x^2 MO_j - (MO_i x MO_j)^2 + ! array of the integrals of MO_i * (y^2 - ^2) MO_j = MO_i y^2 MO_j - (MO_i y MO_j)^2 + ! array of the integrals of MO_i * (z^2 - ^2) MO_j = MO_i z^2 MO_j - (MO_i z MO_j)^2 + END_DOC + implicit none + integer :: i,j + do i = 1, mo_num + do j = 1, mo_num + mo_spread_centered_x(j,i) = mo_spread_x(j,i) - mo_dipole_x(j,i)**2 + mo_spread_centered_y(j,i) = mo_spread_y(j,i) - mo_dipole_y(j,i)**2 + mo_spread_centered_z(j,i) = mo_spread_z(j,i) - mo_dipole_z(j,i)**2 + enddo + enddo +END_PROVIDER diff --git a/src/utils/linear_algebra.irp.f b/src/utils/linear_algebra.irp.f index 175beff3..26e390b7 100644 --- a/src/utils/linear_algebra.irp.f +++ b/src/utils/linear_algebra.irp.f @@ -1920,8 +1920,12 @@ subroutine exp_matrix(X,n,exp_X) call get_A_squared(X,n,r2_mat) call lapack_diagd(eigvalues,eigvectors,r2_mat,n,n) eigvalues=-eigvalues + do i = 1,n + ! t = dsqrt(t^2) where t^2 are eigenvalues of X^2 + eigvalues(i) = dsqrt(eigvalues(i)) + enddo - if(.False.)then + if(.false.)then !!! For debugging and following the book intermediate ! rebuilding the matrix : X^2 = -W t^2 W^T as in 3.1.30 ! matrix_tmp1 = W t^2 @@ -1932,14 +1936,16 @@ subroutine exp_matrix(X,n,exp_X) enddo eigvalues_mat=0.d0 do i = 1,n - ! t = dsqrt(t^2) where t^2 are eigenvalues of X^2 - eigvalues(i) = dsqrt(eigvalues(i)) eigvalues_mat(i,i) = eigvalues(i)*eigvalues(i) enddo call dgemm('N','N',n,n,n,1.d0,eigvectors,size(eigvectors,1), & eigvalues_mat,size(eigvalues_mat,1),0.d0,matrix_tmp1,size(matrix_tmp1,1)) call dgemm('N','T',n,n,n,-1.d0,matrix_tmp1,size(matrix_tmp1,1), & eigvectors,size(eigvectors,1),0.d0,matrix_tmp2,size(matrix_tmp2,1)) + print*,'r2_mat = ' + do i = 1, n + write(*,'(100(F16.10,X))')r2_mat(:,i) + enddo print*,'r2_mat new = ' do i = 1, n write(*,'(100(F16.10,X))')matrix_tmp2(:,i) @@ -1964,7 +1970,8 @@ subroutine exp_matrix(X,n,exp_X) if(dabs(eigvalues(i)).gt.1.d-4)then eigvalues_mat(i,i) = dsin(eigvalues(i))/eigvalues(i) else ! Taylor development of sin(x)/x near x=0 = 1 - x^2/6 - eigvalues_mat(i,i) = 1.d0 - eigvalues(i)*eigvalues(i)*c_1_3*0.5d0 + eigvalues_mat(i,i) = 1.d0 - eigvalues(i)*eigvalues(i)*c_1_3*0.5d0 & + + eigvalues(i)*eigvalues(i)*eigvalues(i)*eigvalues(i)*c_1_3*0.025d0 endif enddo ! matrix_tmp1 = W t^-1 sin(t) From ce43b16fc0c7f76023b1744bdfd4dcd23a8aee50 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 28 Feb 2024 14:46:23 +0100 Subject: [PATCH 3/4] Fixed bug in PT2 with fast stochastic convergence --- src/cipsi/run_pt2_slave.irp.f | 8 +++++++- src/tools/diagonalize_h.irp.f | 1 + src/tools/print_energy.irp.f | 3 ++- 3 files changed, 10 insertions(+), 2 deletions(-) diff --git a/src/cipsi/run_pt2_slave.irp.f b/src/cipsi/run_pt2_slave.irp.f index debae596..cb1dd1f5 100644 --- a/src/cipsi/run_pt2_slave.irp.f +++ b/src/cipsi/run_pt2_slave.irp.f @@ -186,6 +186,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy) type(pt2_type) :: pt2_data integer :: n_tasks, k, N integer :: i_generator, subset + integer :: ifirst integer :: bsize ! Size of selection buffers logical :: sending @@ -202,6 +203,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy) zmq_socket_push = new_zmq_push_socket(thread) + ifirst = 0 b%N = 0 buffer_ready = .False. n_tasks = 1 @@ -250,7 +252,11 @@ subroutine run_pt2_slave_large(thread,iproc,energy) call omp_set_lock(global_selection_buffer_lock) global_selection_buffer%mini = b%mini call merge_selection_buffers(b,global_selection_buffer) - b%cur=0 + if (ifirst /= 0 ) then + b%cur=0 + else + ifirst = 1 + endif call omp_unset_lock(global_selection_buffer_lock) if ( iproc == 1 ) then call omp_set_lock(global_selection_buffer_lock) diff --git a/src/tools/diagonalize_h.irp.f b/src/tools/diagonalize_h.irp.f index c9ae2033..ffc53aa2 100644 --- a/src/tools/diagonalize_h.irp.f +++ b/src/tools/diagonalize_h.irp.f @@ -20,4 +20,5 @@ subroutine routine 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 print_mol_properties end diff --git a/src/tools/print_energy.irp.f b/src/tools/print_energy.irp.f index 4fe1572c..0e67828e 100644 --- a/src/tools/print_energy.irp.f +++ b/src/tools/print_energy.irp.f @@ -14,5 +14,6 @@ end subroutine run implicit none - print *, psi_energy + nuclear_repulsion + call print_mol_properties + print *, psi_energy + nuclear_repulsion end From 30096e07ea33720d6104c13f43f9eb5788967ddc Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 28 Feb 2024 15:02:39 +0100 Subject: [PATCH 4/4] Merging TC with cipsi --- .../cipsi_tc_bi_ortho/run_pt2_slave.irp.f | 45 +++++++++---------- .../run_selection_slave.irp.f | 29 ++++++------ .../cipsi_tc_bi_ortho/zmq_selection.irp.f | 3 +- src/cipsi/run_selection_slave.irp.f | 2 +- 4 files changed, 39 insertions(+), 40 deletions(-) diff --git a/plugins/local/cipsi_tc_bi_ortho/run_pt2_slave.irp.f b/plugins/local/cipsi_tc_bi_ortho/run_pt2_slave.irp.f index aa6546e7..d4f45649 100644 --- a/plugins/local/cipsi_tc_bi_ortho/run_pt2_slave.irp.f +++ b/plugins/local/cipsi_tc_bi_ortho/run_pt2_slave.irp.f @@ -31,11 +31,12 @@ subroutine run_pt2_slave(thread,iproc,energy) double precision, intent(in) :: energy(N_states_diag) integer, intent(in) :: thread, iproc - if (N_det > 100000 ) then - call run_pt2_slave_large(thread,iproc,energy) - else - call run_pt2_slave_small(thread,iproc,energy) - endif + call run_pt2_slave_large(thread,iproc,energy) +! if (N_det > 100000 ) then +! call run_pt2_slave_large(thread,iproc,energy) +! else +! call run_pt2_slave_small(thread,iproc,energy) +! endif end subroutine run_pt2_slave_small(thread,iproc,energy) @@ -178,15 +179,12 @@ subroutine run_pt2_slave_large(thread,iproc,energy) type(pt2_type) :: pt2_data integer :: n_tasks, k, N integer :: i_generator, subset + integer :: ifirst integer :: bsize ! Size of selection buffers logical :: sending - double precision :: time_shift - PROVIDE global_selection_buffer global_selection_buffer_lock - call random_number(time_shift) - time_shift = time_shift*15.d0 zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() @@ -198,15 +196,13 @@ subroutine run_pt2_slave_large(thread,iproc,energy) zmq_socket_push = new_zmq_push_socket(thread) + ifirst = 0 b%N = 0 buffer_ready = .False. n_tasks = 1 sending = .False. done = .False. - double precision :: time0, time1 - call wall_time(time0) - time0 = time0+time_shift do while (.not.done) integer, external :: get_tasks_from_taskserver @@ -233,28 +229,29 @@ subroutine run_pt2_slave_large(thread,iproc,energy) ASSERT (b%N == bsize) endif + double precision :: time0, time1 + call wall_time(time0) call pt2_alloc(pt2_data,N_states) b%cur = 0 call select_connected(i_generator,energy,pt2_data,b,subset,pt2_F(i_generator)) + call wall_time(time1) integer, external :: tasks_done_to_taskserver if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then done = .true. endif call sort_selection_buffer(b) - - call wall_time(time1) -! if (time1-time0 > 15.d0) then - call omp_set_lock(global_selection_buffer_lock) - global_selection_buffer%mini = b%mini - call merge_selection_buffers(b,global_selection_buffer) - b%cur=0 - call omp_unset_lock(global_selection_buffer_lock) - call wall_time(time0) -! endif - call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending) - if ( iproc == 1 .or. i_generator < 100 .or. done) then + call omp_set_lock(global_selection_buffer_lock) + global_selection_buffer%mini = b%mini + call merge_selection_buffers(b,global_selection_buffer) + if (ifirst /= 0 ) then + b%cur=0 + else + ifirst = 1 + endif + call omp_unset_lock(global_selection_buffer_lock) + if ( iproc == 1 ) then call omp_set_lock(global_selection_buffer_lock) call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), global_selection_buffer, (/task_id/), 1,sending) global_selection_buffer%cur = 0 diff --git a/plugins/local/cipsi_tc_bi_ortho/run_selection_slave.irp.f b/plugins/local/cipsi_tc_bi_ortho/run_selection_slave.irp.f index d351cc79..39c83c4b 100644 --- a/plugins/local/cipsi_tc_bi_ortho/run_selection_slave.irp.f +++ b/plugins/local/cipsi_tc_bi_ortho/run_selection_slave.irp.f @@ -5,19 +5,22 @@ subroutine run_selection_slave(thread, iproc, energy) implicit none - double precision, intent(in) :: energy(N_states) - integer, intent(in) :: thread, iproc + double precision, intent(in) :: energy(N_states) + integer, intent(in) :: thread, iproc + integer :: rc, i - integer :: rc, i - integer :: worker_id, task_id(1), ctask, ltask - character*(512) :: task - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - integer(ZMQ_PTR) :: zmq_socket_push - integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket - integer(ZMQ_PTR), external :: new_zmq_push_socket - type(selection_buffer) :: buf, buf2 - type(pt2_type) :: pt2_data - logical :: done, buffer_ready + 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, buffer_ready + type(pt2_type) :: pt2_data PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order @@ -64,7 +67,7 @@ subroutine run_selection_slave(thread, iproc, energy) stop '-1' end if end if - call select_connected(i_generator, energy, pt2_data, buf,subset, pt2_F(i_generator)) + call select_connected(i_generator, energy, pt2_data, buf, subset, pt2_F(i_generator)) endif integer, external :: task_done_to_taskserver diff --git a/plugins/local/cipsi_tc_bi_ortho/zmq_selection.irp.f b/plugins/local/cipsi_tc_bi_ortho/zmq_selection.irp.f index dc3e0f27..22db643f 100644 --- a/plugins/local/cipsi_tc_bi_ortho/zmq_selection.irp.f +++ b/plugins/local/cipsi_tc_bi_ortho/zmq_selection.irp.f @@ -11,7 +11,7 @@ subroutine ZMQ_selection(N_in, pt2_data) integer, external :: omp_get_thread_num type(pt2_type), intent(inout) :: pt2_data - PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators +! PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators N = max(N_in,1) N = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2) @@ -61,7 +61,6 @@ subroutine ZMQ_selection(N_in, pt2_data) ipos=1 task = ' ' - do i= 1, N_det_generators do j=1,pt2_F(i) write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, i, N diff --git a/src/cipsi/run_selection_slave.irp.f b/src/cipsi/run_selection_slave.irp.f index 91bd3a38..87ebca40 100644 --- a/src/cipsi/run_selection_slave.irp.f +++ b/src/cipsi/run_selection_slave.irp.f @@ -65,7 +65,7 @@ subroutine run_selection_slave(thread,iproc,energy) stop '-1' end if end if - call select_connected(i_generator,energy,pt2_data,buf,subset,pt2_F(i_generator)) + call select_connected(i_generator, energy, pt2_data, buf, subset, pt2_F(i_generator)) endif integer, external :: task_done_to_taskserver