From 0232df92af3f589ac7b8122c3b7b45f9a70e03cd Mon Sep 17 00:00:00 2001 From: Yann Garniron Date: Fri, 23 Oct 2015 10:00:24 +0200 Subject: [PATCH] Merging and update doc --- plugins/MRCC_Utils/README.rst | 40 +++++++++---- plugins/Perturbation/README.rst | 32 +++++------ src/Determinants/H_apply.template.f | 22 -------- src/Determinants/README.rst | 88 +++++++++++++++++++++-------- src/Ezfio_files/README.rst | 54 +++++++----------- 5 files changed, 129 insertions(+), 107 deletions(-) diff --git a/plugins/MRCC_Utils/README.rst b/plugins/MRCC_Utils/README.rst index 62eba2d1..56b519f2 100644 --- a/plugins/MRCC_Utils/README.rst +++ b/plugins/MRCC_Utils/README.rst @@ -258,7 +258,11 @@ Documentation N_states lowest eigenvalues of the dressed CI matrix -`davidson_diag_hjj_mrcc `_ +`create_minilist `_ + Undocumented + + +`davidson_diag_hjj_mrcc `_ Davidson diagonalization with specific diagonal elements of the H matrix .br H_jj : specific diagonal H matrix elements to diagonalize de Davidson @@ -279,7 +283,7 @@ Documentation Initial guess vectors are not necessarily orthonormal -`davidson_diag_mrcc `_ +`davidson_diag_mrcc `_ Davidson diagonalization. .br dets_in : bitmasks corresponding to determinants @@ -370,7 +374,7 @@ Documentation Find A.C = B -`find_triples_and_quadruples `_ +`find_triples_and_quadruples `_ Undocumented @@ -431,18 +435,26 @@ Documentation Undocumented -`h_apply_mrcc `_ +`h_apply_mrcc `_ 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_mrcc_diexc `_ +`h_apply_mrcc_diexc `_ + Undocumented + + +`h_apply_mrcc_diexcorg `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_mrcc_monoexc `_ +`h_apply_mrcc_diexcp `_ + Undocumented + + +`h_apply_mrcc_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. @@ -452,7 +464,15 @@ Documentation Dressed H with Delta_ij -`h_u_0_mrcc `_ +`h_u_0_mrcc `_ + Computes v_0 = H|u_0> + .br + n : number of determinants + .br + H_jj : array of + + +`h_u_0_mrcc_org `_ Computes v_0 = H|u_0> .br n : number of determinants @@ -757,11 +777,11 @@ Documentation n! -`mrcc_dress `_ +`mrcc_dress `_ Undocumented -`mrcc_dress_simple `_ +`mrcc_dress_simple `_ Undocumented @@ -855,7 +875,7 @@ Documentation Current status for displaying progress bars. Global variable. -`psi_ref_lock `_ +`psi_ref_lock `_ Locks on ref determinants to fill delta_ij diff --git a/plugins/Perturbation/README.rst b/plugins/Perturbation/README.rst index 507e843c..aa6ebf54 100644 --- a/plugins/Perturbation/README.rst +++ b/plugins/Perturbation/README.rst @@ -112,42 +112,42 @@ Documentation routine. -`perturb_buffer_by_mono_dipole_moment_z `_ +`perturb_buffer_by_mono_dipole_moment_z `_ Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet `_ +`perturb_buffer_by_mono_epstein_nesbet `_ Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_2x2 `_ +`perturb_buffer_by_mono_epstein_nesbet_2x2 `_ Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_sc2 `_ +`perturb_buffer_by_mono_epstein_nesbet_sc2 `_ Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected `_ +`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected `_ Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_sc2_projected `_ +`perturb_buffer_by_mono_epstein_nesbet_sc2_projected `_ Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_h_core `_ +`perturb_buffer_by_mono_h_core `_ Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_moller_plesset `_ +`perturb_buffer_by_mono_moller_plesset `_ Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine. @@ -157,42 +157,42 @@ Documentation routine. -`perturb_buffer_dipole_moment_z `_ +`perturb_buffer_dipole_moment_z `_ Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet `_ +`perturb_buffer_epstein_nesbet `_ Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_2x2 `_ +`perturb_buffer_epstein_nesbet_2x2 `_ Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_sc2 `_ +`perturb_buffer_epstein_nesbet_sc2 `_ Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_sc2_no_projected `_ +`perturb_buffer_epstein_nesbet_sc2_no_projected `_ Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_sc2_projected `_ +`perturb_buffer_epstein_nesbet_sc2_projected `_ Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_h_core `_ +`perturb_buffer_h_core `_ Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_moller_plesset `_ +`perturb_buffer_moller_plesset `_ Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine. diff --git a/src/Determinants/H_apply.template.f b/src/Determinants/H_apply.template.f index 047cd3f1..fe360a96 100644 --- a/src/Determinants/H_apply.template.f +++ b/src/Determinants/H_apply.template.f @@ -112,28 +112,6 @@ subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, key_mask(ishft(fh1,-bit_kind_shift) + 1, fs1) -= ishft(1,iand(fh1-1,bit_kind_size-1)) key_mask(ishft(fh2,-bit_kind_shift) + 1, fs2) -= ishft(1,iand(fh2-1,bit_kind_size-1)) -! do i=1,N_int -! n_alpha = n_alpha + popcnt(key_mask(i, 1)) -! n_beta = n_beta + popcnt(key_mask(i, 2)) -! end do -! -! do i=1, N_det -! deg(1) = n_alpha -! deg(2) = n_beta -! -! do ni = 1, N_int -! ! deg(1) = deg(1) - popcnt(iand(key_mask(ni, 1), psi_non_ref(ni, 1, i))) -! ! deg(2) = deg(2) - popcnt(iand(key_mask(ni, 2), psi_non_ref(ni, 2, i))) -! end do -! -! -! if(deg(1) + deg(2) <= 2) then -! ! ndet_out = ndet_out + 1 -! ! idx(ndet_out) = i -! end if -! end do ->>>>>>> 9107aee5ac0e251a0c91d82ef9c686fcef599fb5 - call $subroutine_diexcOrg(key_in, key_mask, p1_mask, particl_1, p2_mask, particl_2, i_generator, iproc_in $parameters ) end subroutine diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index 62b035fc..d12d8426 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -54,7 +54,7 @@ Documentation .. by the `update_README.py` script. -`a_operator `_ +`a_operator `_ Needed for diag_H_mat_elem @@ -66,7 +66,7 @@ Documentation Max and min values of the coefficients -`ac_operator `_ +`ac_operator `_ Needed for diag_H_mat_elem @@ -157,11 +157,11 @@ Documentation of alpha and beta determinants -`davidson_converged `_ +`davidson_converged `_ True if the Davidson algorithm is converged -`davidson_criterion `_ +`davidson_criterion `_ Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] @@ -184,7 +184,7 @@ Documentation Initial guess vectors are not necessarily orthonormal -`davidson_diag_hjj `_ +`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 @@ -213,7 +213,7 @@ Documentation Max number of Davidson sizes -`davidson_threshold `_ +`davidson_threshold `_ Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] @@ -229,10 +229,14 @@ Documentation det_coef -`det_connections `_ +`det_connections `_ Build connection proxy between determinants +`det_inf `_ + Undocumented + + `det_num `_ det_num @@ -253,7 +257,7 @@ Documentation Diagonalization algorithm (Davidson or Lapack) -`diag_h_mat_elem `_ +`diag_h_mat_elem `_ Computes @@ -313,7 +317,7 @@ Documentation idx(0) is the number of determinants that interact with key1 -`filter_connected_davidson `_ +`filter_connected_davidson `_ Filters out the determinants that are not connected by H returns the array idx which contains the index of the determinants in the array key1 that interact @@ -323,7 +327,27 @@ Documentation key1 should come from psi_det_sorted_ab. -`filter_connected_i_h_psi0 `_ +`filter_connected_davidson_shortcut `_ + Filters out the determinants that are not connected by H + returns the array idx which contains the index of the + determinants in the array key1 that interact + via the H operator with key2. + .br + idx(0) is the number of determinants that interact with key1 + key1 should come from psi_det_sorted_ab. + + +`filter_connected_davidson_warp `_ + Filters out the determinants that are not connected by H + returns the array idx which contains the index of the + determinants in the array key1 that interact + via the H operator with key2. + .br + idx(0) is the number of determinants that interact with key1 + key1 should come from psi_det_sorted_ab. + + +`filter_connected_i_h_psi0 `_ returns the array idx which contains the index of the .br determinants in the array key1 that interact @@ -333,7 +357,7 @@ Documentation idx(0) is the number of determinants that interact with key1 -`filter_connected_i_h_psi0_sc2 `_ +`filter_connected_i_h_psi0_sc2 `_ standard filter_connected_i_H_psi but returns in addition .br the array of the index of the non connected determinants to key1 @@ -359,7 +383,7 @@ Documentation Create a wave function from all possible alpha x beta determinants -`get_double_excitation `_ +`get_double_excitation `_ Returns the two excitation operators between two doubly excited determinants and the phase @@ -371,7 +395,7 @@ Documentation Returns the excitation degree between two determinants -`get_excitation_degree_vector `_ +`get_excitation_degree_vector `_ Applies get_excitation_degree to an array of determinants @@ -387,11 +411,11 @@ Documentation Returns the index of the determinant in the ``psi_det_sorted_bit`` array -`get_mono_excitation `_ +`get_mono_excitation `_ Returns the excitation operator between two singly excited determinants and the phase -`get_occ_from_key `_ +`get_occ_from_key `_ Returns a list of occupation numbers from a bitstring @@ -425,7 +449,7 @@ Documentation Undocumented -`h_u_0 `_ +`h_u_0 `_ Computes v_0 = H|u_0> .br n : number of determinants @@ -433,23 +457,31 @@ Documentation H_jj : array of -`i_h_j `_ +`h_u_0_org `_ + Computes v_0 = H|u_0> + .br + n : number of determinants + .br + H_jj : array of + + +`i_h_j `_ Returns where i and j are determinants -`i_h_j_phase_out `_ +`i_h_j_phase_out `_ Returns where i and j are determinants -`i_h_j_verbose `_ +`i_h_j_verbose `_ Returns where i and j are determinants -`i_h_psi `_ +`i_h_psi `_ for the various Nstates -`i_h_psi_sc2 `_ +`i_h_psi_sc2 `_ for the various Nstate .br returns in addition @@ -463,7 +495,7 @@ Documentation to repeat the excitations -`i_h_psi_sc2_verbose `_ +`i_h_psi_sc2_verbose `_ for the various Nstate .br returns in addition @@ -477,7 +509,7 @@ Documentation to repeat the excitations -`i_h_psi_sec_ord `_ +`i_h_psi_sec_ord `_ for the various Nstates @@ -524,7 +556,7 @@ Documentation Energy of the reference bitmask used in Slater rules -`n_con_int `_ +`n_con_int `_ Number of integers to represent the connections between determinants @@ -889,6 +921,10 @@ Documentation for a given couple of hole/particle excitations i. +`sort_dets_ab `_ + Undocumented + + `sort_dets_by_3_highest_electrons `_ Determinants on which we apply . They are sorted by the 3 highest electrons in the alpha part, @@ -910,6 +946,10 @@ Documentation Weights in the state-average calculation of the density matrix +`tamiser `_ + Undocumented + + `threshold_convergence_sc2 `_ convergence of the correlation energy of SC2 iterations diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index f361c168..986d7216 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -203,99 +203,83 @@ Documentation Output file for Bitmask -`output_cisd `_ - Output file for CISD - - `output_cpu_time_0 `_ Initial CPU and wall times when printing in the output files -`output_determinants `_ +`output_determinants `_ Output file for Determinants -`output_electrons `_ +`output_electrons `_ Output file for Electrons -`output_ezfio_files `_ +`output_ezfio_files `_ Output file for Ezfio_files -`output_full_ci `_ - Output file for Full_CI - - -`output_generators_full `_ +`output_generators_full `_ Output file for Generators_full -`output_hartree_fock `_ +`output_hartree_fock `_ Output file for Hartree_Fock -`output_integrals_bielec `_ +`output_integrals_bielec `_ Output file for Integrals_Bielec -`output_integrals_monoelec `_ +`output_integrals_monoelec `_ Output file for Integrals_Monoelec -`output_mo_basis `_ +`output_mo_basis `_ Output file for MO_Basis -`output_moguess `_ +`output_moguess `_ Output file for MOGuess -`output_mrcc_cassd `_ +`output_mrcc_cassd `_ Output file for MRCC_CASSD -`output_mrcc_utils `_ +`output_mrcc_utils `_ Output file for MRCC_Utils -`output_myhartreefock `_ - Output file for MyHartreeFock - - -`output_nuclei `_ +`output_nuclei `_ Output file for Nuclei -`output_perturbation `_ +`output_perturbation `_ Output file for Perturbation -`output_properties `_ +`output_properties `_ Output file for Properties -`output_pseudo `_ +`output_pseudo `_ Output file for Pseudo -`output_psiref_cas `_ +`output_psiref_cas `_ Output file for Psiref_CAS -`output_psiref_utils `_ +`output_psiref_utils `_ Output file for Psiref_Utils -`output_selectors_full `_ +`output_selectors_full `_ Output file for Selectors_full -`output_singlerefmethod `_ - Output file for SingleRefMethod - - -`output_utils `_ +`output_utils `_ Output file for Utils