From ef85dcd5b15bcf52f7c496e7106392b251ace09d Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Thu, 27 Jun 2019 23:38:05 +0200 Subject: [PATCH] FOBOCI compiles --- plugins/CISD/README.rst | 5 + plugins/FOBOCI/H_apply.irp.f | 16 +- plugins/FOBOCI/H_apply_dressed_autonom.irp.f | 4 +- plugins/FOBOCI/README.rst | 898 +++++++++++++++++++ plugins/FOBOCI/dress_simple.irp.f | 2 +- plugins/FOBOCI/generators_restart_save.irp.f | 2 +- plugins/FOBOCI/routines_foboci.irp.f | 7 +- plugins/Properties/README.rst | 4 + plugins/Selectors_full/README.rst | 12 - plugins/SingleRefMethod/README.rst | 22 - 10 files changed, 923 insertions(+), 49 deletions(-) diff --git a/plugins/CISD/README.rst b/plugins/CISD/README.rst index af772201..261656c6 100644 --- a/plugins/CISD/README.rst +++ b/plugins/CISD/README.rst @@ -52,6 +52,7 @@ Needed Modules * `Selectors_full `_ * `SingleRefMethod `_ +* `Davidson `_ Documentation ============= @@ -59,6 +60,10 @@ Documentation .. by the `update_README.py` script. +`cisd `_ + Undocumented + + h_apply_cisd 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. diff --git a/plugins/FOBOCI/H_apply.irp.f b/plugins/FOBOCI/H_apply.irp.f index d8ab02f1..3f53bac0 100644 --- a/plugins/FOBOCI/H_apply.irp.f +++ b/plugins/FOBOCI/H_apply.irp.f @@ -4,14 +4,14 @@ from generate_h_apply import * s = H_apply("just_1h_1p") s.set_selection_pt2("epstein_nesbet_2x2") -s.unset_skip() +#s.unset_skip() s.filter_only_1h1p() print s s = H_apply("all_but_1h_and_1p") s.set_selection_pt2("epstein_nesbet_2x2") -s.unset_skip() +#s.unset_skip() s.filter_1h() s.filter_1p() print s @@ -21,39 +21,39 @@ print s s = H_apply("only_1h2p") s.set_selection_pt2("epstein_nesbet") s.filter_only_1h2p() -s.unset_skip() +#s.unset_skip() print s s = H_apply("only_2h2p") s.set_selection_pt2("epstein_nesbet") s.filter_only_2h2p() -s.unset_skip() +#s.unset_skip() print s s = H_apply("only_2p") s.set_selection_pt2("epstein_nesbet") s.filter_only_2p() -s.unset_skip() +#s.unset_skip() print s s = H_apply("just_mono",do_double_exc=False) s.set_selection_pt2("epstein_nesbet_2x2") -s.unset_skip() +#s.unset_skip() print s s = H_apply("just_mono_no_1h_no_1p",do_double_exc=False) s.set_selection_pt2("epstein_nesbet_2x2") -s.unset_skip() +#s.unset_skip() s.filter_1h() s.filter_1p() print s s = H_apply("just_mono_no_1h_no_1p_no_2p",do_double_exc=False) s.set_selection_pt2("epstein_nesbet_2x2") -s.unset_skip() +#s.unset_skip() s.filter_1h() s.filter_1p() s.filter_2p() diff --git a/plugins/FOBOCI/H_apply_dressed_autonom.irp.f b/plugins/FOBOCI/H_apply_dressed_autonom.irp.f index abe6ef2e..58d63b8e 100644 --- a/plugins/FOBOCI/H_apply_dressed_autonom.irp.f +++ b/plugins/FOBOCI/H_apply_dressed_autonom.irp.f @@ -500,7 +500,7 @@ subroutine H_apply_dressed_pert(delta_ij_generators_, Ndet_generators,psi_det_g call wall_time(wall_1) if (wall_1 - wall_0 > 2.d0) then - write(output_determinants,*) & + write(*,*) & 100.*float(i_generator)/float(Ndet_generators), '% in ', wall_1-wall_0, 's' wall_0 = wall_1 endif @@ -555,7 +555,7 @@ subroutine H_apply_dressed_pert(delta_ij_generators_, Ndet_generators,psi_det_g call wall_time(wall_1) if (wall_1 - wall_0 > 2.d0) then - write(output_determinants,*) & + write(*,*) & 100.*float(i_generator)/float(Ndet_generators), '% in ', wall_1-wall_0, 's' wall_0 = wall_1 endif diff --git a/plugins/FOBOCI/README.rst b/plugins/FOBOCI/README.rst index 95a09211..1e3932fc 100644 --- a/plugins/FOBOCI/README.rst +++ b/plugins/FOBOCI/README.rst @@ -6,7 +6,905 @@ Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. + + +.. image:: tree_dependency.png + +* `Perturbation `_ +* `Selectors_no_sorted `_ +* `Hartree_Fock `_ +* `Davidson `_ +* `CISD `_ + Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. + + +`all_1h2p `_ + Undocumented + + +`all_1h_1p_routine `_ + Undocumented + + +`all_2h2p `_ + Undocumented + + +`all_2p `_ + Undocumented + + +`all_but_1h_1p_routine `_ + Undocumented + + +`all_single `_ + Undocumented + + +`all_single_for_1h `_ + Undocumented + + +`all_single_for_1p `_ + Undocumented + + +`all_single_no_1h_or_1p `_ + Undocumented + + +`all_single_no_1h_or_1p_or_2p `_ + Undocumented + + +`all_single_split `_ + Undocumented + + +`all_single_split_for_1h `_ + Undocumented + + +`all_single_split_for_1p `_ + Undocumented + + +`check_symetry `_ + Undocumented + + +`check_symetry_1h1p `_ + Undocumented + + +`collect_1h1p `_ + Collect all the couple holes/particles of the important LMCT + hole_particle(i,1) = ith hole + hole_particle(i,2) = ith particle + n_couples is the number of important excitations + + +`collect_lmct `_ + Collect all the couple holes/particles of the important LMCT + hole_particle(i,1) = ith hole + hole_particle(i,2) = ith particle + n_couples is the number of important excitations + + +`collect_lmct_mlct `_ + Collect all the couple holes/particles of the important LMCT + hole_particle(i,1) = ith hole + hole_particle(i,2) = ith particle + n_couples is the number of important excitations + + +`collect_mlct `_ + Collect all the couple holes/particles of the important LMCT + hole_particle(i,1) = ith hole + hole_particle(i,2) = ith particle + n_couples is the number of important excitations + + +`corr_energy_1h1p_spin_flip_per_orb `_ + Undocumented + + +`corr_energy_1h2p_per_orb_aa `_ + Undocumented + + +`corr_energy_1h2p_per_orb_ab `_ + Undocumented + + +`corr_energy_1h2p_per_orb_bb `_ + Undocumented + + +`corr_energy_1h2p_two_orb `_ + Undocumented + + +`corr_energy_2h1p_ab_bb_per_2_orb `_ + Undocumented + + +`corr_energy_2h1p_for_1h1p_a `_ + Undocumented + + +`corr_energy_2h1p_for_1h1p_b `_ + Undocumented + + +`corr_energy_2h1p_for_1h1p_double `_ + Undocumented + + +`corr_energy_2h1p_per_orb_aa `_ + Undocumented + + +`corr_energy_2h1p_per_orb_ab `_ + Undocumented + + +`corr_energy_2h1p_per_orb_bb `_ + Undocumented + + +`corr_energy_2h2p_ab_2_orb `_ + Undocumented + + +`corr_energy_2h2p_bb_2_orb `_ + Undocumented + + +`corr_energy_2h2p_for_1h1p_a `_ + Undocumented + + +`corr_energy_2h2p_for_1h1p_b `_ + Undocumented + + +`corr_energy_2h2p_for_1h1p_double `_ + Undocumented + + +`corr_energy_2h2p_per_orb_aa `_ + Undocumented + + +`corr_energy_2h2p_per_orb_ab `_ + Undocumented + + +`corr_energy_2h2p_per_orb_bb `_ + Undocumented + + +`create_restart_1h_1p `_ + Undocumented + + +`create_restart_and_1h `_ + Undocumented + + +`create_restart_and_1p `_ + Undocumented + + +`density_matrix_1h1p `_ + CISD+SC2 method :: take off all the disconnected terms of a ROHF+1h1p (selected or not) + .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 + Initial guess vectors are not necessarily orthonormal + + +`diag_dressed_2h2p_hamiltonian_and_update_psi_det `_ + Undocumented + + +`diag_dressed_matrix_and_set_to_psi_det `_ + Undocumented + + +`diag_inactive_virt_and_update_mos `_ + Undocumented + + +`diag_inactive_virt_new_and_update_mos `_ + Undocumented + + +`do_all_2p `_ + if true, you do all 2p type excitation on the LMCT + + +`do_it_perturbative `_ + if true, when a given 1h or 1p determinant is not selected because of its perturbation estimate, then if its coefficient is lower than threshold_perturbative, it is acounted in the FOBOCI differential density matrices + + +`dress_diag_elem_1h2p `_ + Undocumented + + +`dress_diag_elem_2h1p `_ + Undocumented + + +`dress_diag_elem_2h2p `_ + Undocumented + + +`dress_h_matrix_from_psi_det_input `_ + Undocumented + + +`dressing_1h1p `_ + CISD+SC2 method :: take off all the disconnected terms of a ROHF+1h1p (selected or not) + .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 + Initial guess vectors are not necessarily orthonormal + + +`dressing_1h1p_by_2h2p `_ + CISD+SC2 method :: take off all the disconnected terms of a ROHF+1h1p (selected or not) + .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 + Initial guess vectors are not necessarily orthonormal + + +`dressing_1h1p_full `_ + CISD+SC2 method :: take off all the disconnected terms of a ROHF+1h1p (selected or not) + .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 + Initial guess vectors are not necessarily orthonormal + + +`dressing_2h2p `_ + if true, you do dress with 2h2p excitations each FOBOCI matrix + + +`fill_h_apply_buffer_no_selection_first_order_coef `_ + Fill the H_apply buffer with determiants for CISD + + +`foboci_lmct_mlct_old_thr `_ + Undocumented + + +`foboci_lmct_mlct_old_thr_restart `_ + Undocumented + + +`foboci_lmct_old `_ + Undocumented + + +`foboci_mlct_old `_ + Undocumented + + +`foboscf `_ + Undocumented + + +`give_n_1h1p_and_n_1h2p_in_psi_det `_ + Undocumented + + +`give_n_1h1p_and_n_2h1p_in_psi_det `_ + Undocumented + + +`give_n_ref_1h_1p_and_n_1h2p_1h1p_in_psi_det `_ + Undocumented + + +`give_n_ref_1h_1p_and_n_2h1p_1h1p_in_psi_det `_ + Undocumented + + +`give_wf_n_ref_1h_1p_and_n_1h2p_1h1p_in_psi_det `_ + Undocumented + + +`give_wf_n_ref_1h_1p_and_n_2h1p_1h1p_in_psi_det `_ + Undocumented + + +h_apply_all_but_1h_and_1p + 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_all_but_1h_and_1p_diexc + Undocumented + + +h_apply_all_but_1h_and_1p_diexcorg + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_all_but_1h_and_1p_diexcp + Undocumented + + +h_apply_all_but_1h_and_1p_monoexc + Generate all single excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +`h_apply_dressed_pert `_ + 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_dressed_pert_diexc `_ + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +`h_apply_dressed_pert_monoexc `_ + Generate all single excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_just_1h_1p + 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_just_1h_1p_diexc + Undocumented + + +h_apply_just_1h_1p_diexcorg + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_just_1h_1p_diexcp + Undocumented + + +h_apply_just_1h_1p_monoexc + Generate all single excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_just_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_just_mono_diexc + Undocumented + + +h_apply_just_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_just_mono_diexcp + Undocumented + + +h_apply_just_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_just_mono_no_1h_no_1p + 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_just_mono_no_1h_no_1p_diexc + Undocumented + + +h_apply_just_mono_no_1h_no_1p_diexcorg + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_just_mono_no_1h_no_1p_diexcp + Undocumented + + +h_apply_just_mono_no_1h_no_1p_monoexc + Generate all single excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_just_mono_no_1h_no_1p_no_2p + 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_just_mono_no_1h_no_1p_no_2p_diexc + Undocumented + + +h_apply_just_mono_no_1h_no_1p_no_2p_diexcorg + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_just_mono_no_1h_no_1p_no_2p_diexcp + Undocumented + + +h_apply_just_mono_no_1h_no_1p_no_2p_monoexc + Generate all single excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_only_1h2p + 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_only_1h2p_diexc + Undocumented + + +h_apply_only_1h2p_diexcorg + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_only_1h2p_diexcp + Undocumented + + +h_apply_only_1h2p_monoexc + Generate all single excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_only_2h2p + 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_only_2h2p_diexc + Undocumented + + +h_apply_only_2h2p_diexcorg + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_only_2h2p_diexcp + Undocumented + + +h_apply_only_2h2p_monoexc + Generate all single excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_only_2p + 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_only_2p_diexc + Undocumented + + +h_apply_only_2p_diexcorg + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_only_2p_diexcp + Undocumented + + +h_apply_only_2p_monoexc + Generate all single excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +`initialize_density_matrix_osoci `_ + Undocumented + + +`is_a_good_candidate `_ + Undocumented + + +`make_s2_eigenfunction_first_order `_ + Undocumented + + +`n_det_generators `_ + Undocumented + + +`n_det_generators_restart `_ + Read the wave function + + +`new_approach `_ + Undocumented + + +`norm_generators_restart `_ + Alpha and beta one-body density matrix for the generators restart + + +`one_body_dm_mo_alpha_1h1p `_ + Alpha and beta one-body density matrix that will be used for the 1h1p approach + + +`one_body_dm_mo_alpha_generators_restart `_ + Alpha and beta one-body density matrix for the generators restart + + +`one_body_dm_mo_alpha_osoci `_ + Alpha and beta one-body density matrix that will be used for the OSOCI approach + + +`one_body_dm_mo_beta_1h1p `_ + Alpha and beta one-body density matrix that will be used for the 1h1p approach + + +`one_body_dm_mo_beta_generators_restart `_ + Alpha and beta one-body density matrix for the generators restart + + +`one_body_dm_mo_beta_osoci `_ + Alpha and beta one-body density matrix that will be used for the OSOCI approach + + +`one_body_dm_mo_generators_restart `_ + One-body density matrix for the generators_restart + + +`one_body_spin_density_mo_generators_restart `_ + rho(alpha) - rho(beta) + + +`osoci_program `_ + Undocumented + + +`provide_all_the_rest `_ + Undocumented + + +`provide_matrix_dressing `_ + Undocumented + + +`provide_matrix_dressing_for_extra_1h_or_1p `_ + Undocumented + + +`provide_matrix_dressing_general `_ + Undocumented + + +`provide_properties `_ + Undocumented + + +`psi_coef_generators `_ + Undocumented + + +`psi_coef_generators_restart `_ + read wf + .br + + +`psi_det_generators `_ + Undocumented + + +`psi_det_generators_restart `_ + read wf + .br + + +`read_dm_from_lmct `_ + Undocumented + + +`read_dm_from_mlct `_ + Undocumented + + +`ref_generators_restart `_ + read wf + .br + + +`rescale_density_matrix_osoci `_ + Undocumented + + +`routine_fobo_scf `_ + Undocumented + + +`run_prepare `_ + Undocumented + + +`save_fock_inactiv_virt_mos `_ + Undocumented + + +`save_osoci_natural_mos `_ + Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis + + +`sc2_1h1p `_ + CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not) + .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 + Initial guess vectors are not necessarily orthonormal + + +`sc2_1h1p_full `_ + CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not) + .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 + Initial guess vectors are not necessarily orthonormal + + +`second_order_h `_ + if true, you do the FOBOCI calculation using second order intermediate Hamiltonian + + +`select_max `_ + Memo to skip useless selectors + + +`selected_fobo_ci `_ + if true, for each CI step you will run a CIPSI calculation that stops at pt2_max + + +`set_1h1p_to_psi_det `_ + Undocumented + + +`set_generators_as_input_psi `_ + subroutines that sets psi_det_generators to + the current psi_det + + +`set_generators_to_generators_restart `_ + subroutines that sets psi_det_generators to + the current psi_det + + +`set_generators_to_psi_det `_ + subroutines that sets psi_det_generators to + the current psi_det + + +`set_intermediate_normalization_lmct_old `_ + Undocumented + + +`set_intermediate_normalization_mlct_old `_ + Undocumented + + +`set_lmct_mlct_to_generators_restart `_ + Undocumented + + +`set_lmct_mlct_to_psi_det `_ + Undocumented + + +`set_lmct_to_generators_restart `_ + Undocumented + + +`set_mlct_to_generators_restart `_ + Undocumented + + +`set_osoci_natural_mos `_ + Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis + + +`set_psi_det_as_input_psi `_ + subroutines that sets psi_det_generators to + the current psi_det + + +`set_psi_det_to_generators `_ + subroutines that sets psi_det_generators to + the current psi_det + + +`set_psi_det_to_generators_restart `_ + subroutines that sets psi_det_generators to + the current psi_det + + +`size_select_max `_ + Size of the select_max array + + +`speed_up_convergence_foboscf `_ + if true, the threshold of the FOBO-SCF algorithms are increased with the iterations + + +`split_wf_generators_and_1h1p_and_1h2p `_ + Undocumented + + +`split_wf_generators_and_1h1p_and_2h1p `_ + Undocumented + + +`standard_dress `_ + Undocumented + + +`test `_ + Undocumented + + +`test_new_new `_ + Undocumented + + +`threshold_fobo_dm `_ + threshold to eliminate small density matrix elements in the fobo procedure + + +`threshold_lmct `_ + threshold to select the pertinent LMCT excitations at second order + + +`threshold_mlct `_ + threshold to select the pertinent MLCT excitations at second order + + +`threshold_perturbative `_ + when do_it_perturbative is True, threshold_perturbative select if a given determinant ia selected or not for beign taken into account in the FOBO-SCF treatment. In practive, if the coefficient is larger then threshold_perturbative it means that it not selected as the perturbation should not be too importan. A value of 0.01 is in general OK. + + +`total_corr_e_1h1p_spin_flip `_ + Undocumented + + +`total_corr_e_1h2p `_ + Undocumented + + +`total_corr_e_2h1p `_ + Undocumented + + +`total_corr_e_2h2p `_ + Undocumented + + +`update_density_matrix_alpha_osoci_read `_ + one_body_dm_mo_alpha_osoci =! one_body_dm_mo_alpha_osoci +( Delta rho alpha) + one_body_dm_mo_beta_osoci =! one_body_dm_mo_beta_osoci +( Delta rho beta) + + +`update_density_matrix_beta_osoci_read `_ + one_body_dm_mo_alpha_osoci =! one_body_dm_mo_alpha_osoci +( Delta rho alpha) + one_body_dm_mo_beta_osoci =! one_body_dm_mo_beta_osoci +( Delta rho beta) + + +`update_density_matrix_osoci `_ + one_body_dm_mo_alpha_osoci =! one_body_dm_mo_alpha_osoci +( Delta rho alpha) + one_body_dm_mo_beta_osoci =! one_body_dm_mo_beta_osoci +( Delta rho beta) + + +`update_dressing_matrix `_ + Undocumented + + +`update_matrix_dressing_sc2 `_ + Undocumented + + +`update_one_body_dm_mo `_ + Undocumented + diff --git a/plugins/FOBOCI/dress_simple.irp.f b/plugins/FOBOCI/dress_simple.irp.f index dd1ed221..a75c96af 100644 --- a/plugins/FOBOCI/dress_simple.irp.f +++ b/plugins/FOBOCI/dress_simple.irp.f @@ -445,7 +445,7 @@ subroutine make_s2_eigenfunction_first_order deallocate(d,det_buffer) - call write_int(output_determinants,N_det_new, 'Added deteminants for S^2') +! call write_int(output_determinants,N_det_new, 'Added deteminants for S^2') end diff --git a/plugins/FOBOCI/generators_restart_save.irp.f b/plugins/FOBOCI/generators_restart_save.irp.f index eba9f0ad..5f84eace 100644 --- a/plugins/FOBOCI/generators_restart_save.irp.f +++ b/plugins/FOBOCI/generators_restart_save.irp.f @@ -16,7 +16,7 @@ BEGIN_PROVIDER [ integer, N_det_generators_restart ] else print*,'PB in generators_restart restart !!!' endif - call write_int(output_determinants,N_det_generators_restart,'Number of generators_restart') +!call write_int(output_determinants,N_det_generators_restart,'Number of generators_restart') END_PROVIDER diff --git a/plugins/FOBOCI/routines_foboci.irp.f b/plugins/FOBOCI/routines_foboci.irp.f index 05f07b22..bcaf3b23 100644 --- a/plugins/FOBOCI/routines_foboci.irp.f +++ b/plugins/FOBOCI/routines_foboci.irp.f @@ -823,14 +823,14 @@ end subroutine diag_dressed_2h2p_hamiltonian_and_update_psi_det(i_hole,lmct) implicit none - double precision, allocatable :: dressing_H_mat_elem(:),energies(:) + double precision, allocatable :: dressing_H_mat_elem(:),energies(:),S2_out(:) integer, intent(in) :: i_hole logical, intent(in) :: lmct ! if lmct = .True. ===> LMCT ! else ===> MLCT integer :: i double precision :: hij - allocate(dressing_H_mat_elem(N_det),energies(N_states_diag)) + allocate(dressing_H_mat_elem(N_det),energies(N_states_diag),S2_out(N_states_diag)) print*,'' print*,'dressing with the 2h2p in a CC logic' print*,'' @@ -841,7 +841,8 @@ end call dress_diag_elem_2h2p(dressing_H_mat_elem,N_det) call dress_diag_elem_2h1p(dressing_H_mat_elem,N_det,lmct,i_hole) call dress_diag_elem_1h2p(dressing_H_mat_elem,N_det,lmct,i_hole) - call davidson_diag_hjj(psi_det,psi_coef,dressing_H_mat_elem,energies,size(psi_coef,1),N_det,N_states,N_states_diag,N_int,output_determinants) +! call davidson_diag_hjj(psi_det,psi_coef,dressing_H_mat_elem,energies,size(psi_coef,1),N_det,N_states,N_states_diag,N_int) + call davidson_diag_hjj_sjj(psi_det,psi_coef,dressing_H_mat_elem,S2_out,energies,size(psi_coef,1),N_det,N_states,N_states_diag,N_int,6) do i = 1, 2 print*,'psi_coef = ',psi_coef(i,1) enddo diff --git a/plugins/Properties/README.rst b/plugins/Properties/README.rst index 088fcedc..b5c27917 100644 --- a/plugins/Properties/README.rst +++ b/plugins/Properties/README.rst @@ -246,6 +246,10 @@ Documentation Undocumented +`routine `_ + Undocumented + + `spin_dens_coord `_ oordinate on which you are going to plot the spin density nd integrate over the ohters diff --git a/plugins/Selectors_full/README.rst b/plugins/Selectors_full/README.rst index 56be4638..150ba49d 100644 --- a/plugins/Selectors_full/README.rst +++ b/plugins/Selectors_full/README.rst @@ -31,15 +31,3 @@ Documentation .. by the `update_README.py` script. -`n_det_selectors `_ - For Single reference wave functions, the number of selectors is 1 : the - Hartree-Fock determinant - - -`psi_selectors `_ - Determinants on which we apply for perturbation. - - -`psi_selectors_coef `_ - Determinants on which we apply for perturbation. - diff --git a/plugins/SingleRefMethod/README.rst b/plugins/SingleRefMethod/README.rst index 19e47d71..7d26f3d0 100644 --- a/plugins/SingleRefMethod/README.rst +++ b/plugins/SingleRefMethod/README.rst @@ -59,25 +59,3 @@ Documentation .. by the `update_README.py` script. -`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 select_max -