diff --git a/ocaml/.gitignore b/ocaml/.gitignore index cbd77939..0319c135 100644 --- a/ocaml/.gitignore +++ b/ocaml/.gitignore @@ -38,12 +38,12 @@ qp_print qp_run qp_set_ddci qp_set_mo_class -Input_determinants.ml -Input_hartree_fock.ml Input_integrals_bielec.ml +Input_pseudo.ml Input_perturbation.ml Input_properties.ml -Input_pseudo.ml +Input_determinants.ml +Input_hartree_fock.ml qp_edit.ml qp_edit qp_edit.native diff --git a/plugins/CAS_SD/.gitignore b/plugins/CAS_SD/.gitignore index b8827b3b..9b54df80 100644 --- a/plugins/CAS_SD/.gitignore +++ b/plugins/CAS_SD/.gitignore @@ -24,6 +24,7 @@ Selectors_full Utils cas_sd cas_sd_selected +cas_sd_selected_no_skip ezfio_interface.irp.f irpf90.make irpf90_entities diff --git a/plugins/CAS_SD/README.rst b/plugins/CAS_SD/README.rst index 82bc3032..058ec971 100644 --- a/plugins/CAS_SD/README.rst +++ b/plugins/CAS_SD/README.rst @@ -13,11 +13,11 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`full_ci `_ +`full_ci `_ Undocumented -`h_apply_cas_sd `_ +`h_apply_cas_sd `_ 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. @@ -28,58 +28,58 @@ Documentation Assume N_int is already provided. -`h_apply_cas_sd_monoexc `_ +`h_apply_cas_sd_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_pt2 `_ +`h_apply_cas_sd_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_cas_sd_pt2_diexc `_ +`h_apply_cas_sd_pt2_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_pt2_monoexc `_ +`h_apply_cas_sd_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_cas_sd_selected `_ +`h_apply_cas_sd_selected `_ 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_cas_sd_selected_diexc `_ +`h_apply_cas_sd_selected_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_selected_monoexc `_ +`h_apply_cas_sd_selected_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_selected_no_skip `_ +`h_apply_cas_sd_selected_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_cas_sd_selected_no_skip_diexc `_ +`h_apply_cas_sd_selected_no_skip_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_selected_no_skip_monoexc `_ +`h_apply_cas_sd_selected_no_skip_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. diff --git a/plugins/CAS_SD/tree_dependency.png b/plugins/CAS_SD/tree_dependency.png index 185c2b27..d3d98e3c 100644 Binary files a/plugins/CAS_SD/tree_dependency.png and b/plugins/CAS_SD/tree_dependency.png differ diff --git a/plugins/CISD/.gitignore b/plugins/CISD/.gitignore index 0fd73f2c..5c7aee18 100644 --- a/plugins/CISD/.gitignore +++ b/plugins/CISD/.gitignore @@ -1,29 +1,28 @@ -# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -build.ninja -.ninja_log +# Automatically created by $QP_ROOT/scripts/module/module_handler.py .ninja_deps -ezfio_interface.irp.f -Ezfio_files -Determinants -Integrals_Monoelec -MO_Basis -Selectors_full -Utils -Pseudo +.ninja_log AO_Basis Bitmask -SingleRefMethod +Determinants Electrons -MOGuess -Nuclei +Ezfio_files Hartree_Fock +IRPF90_man +IRPF90_temp Integrals_Bielec +Integrals_Monoelec +MOGuess +MO_Basis +Makefile +Makefile.depend +Nuclei +Pseudo +Selectors_full +SingleRefMethod +Utils +cisd cisd_lapack -cisd \ No newline at end of file +ezfio_interface.irp.f +irpf90.make +irpf90_entities +tags \ No newline at end of file diff --git a/plugins/CISD/README.rst b/plugins/CISD/README.rst index fa49ba62..795db815 100644 --- a/plugins/CISD/README.rst +++ b/plugins/CISD/README.rst @@ -26,7 +26,7 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`h_apply_cisd `_ +`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. @@ -37,7 +37,7 @@ Documentation Assume N_int is already provided. -`h_apply_cisd_monoexc `_ +`h_apply_cisd_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. @@ -47,126 +47,126 @@ Documentation Undocumented -`h_apply_cisd_selection_delta_rho_one_point `_ +`h_apply_cisd_selection_delta_rho_one_point `_ 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_cisd_selection_delta_rho_one_point_diexc `_ +`h_apply_cisd_selection_delta_rho_one_point_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_delta_rho_one_point_monoexc `_ +`h_apply_cisd_selection_delta_rho_one_point_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_dipole_moment_z `_ +`h_apply_cisd_selection_dipole_moment_z `_ 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_cisd_selection_dipole_moment_z_diexc `_ +`h_apply_cisd_selection_dipole_moment_z_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_dipole_moment_z_monoexc `_ +`h_apply_cisd_selection_dipole_moment_z_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet `_ +`h_apply_cisd_selection_epstein_nesbet `_ 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_cisd_selection_epstein_nesbet_2x2 `_ +`h_apply_cisd_selection_epstein_nesbet_2x2 `_ 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_cisd_selection_epstein_nesbet_2x2_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_2x2_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2 `_ +`h_apply_cisd_selection_epstein_nesbet_sc2 `_ 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_cisd_selection_epstein_nesbet_sc2_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected `_ 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_cisd_selection_epstein_nesbet_sc2_no_projected_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_projected `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_projected `_ 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_cisd_selection_epstein_nesbet_sc2_projected_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_h_core `_ +`h_apply_cisd_selection_h_core `_ 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. @@ -177,24 +177,24 @@ Documentation Assume N_int is already provided. -`h_apply_cisd_selection_h_core_monoexc `_ +`h_apply_cisd_selection_h_core_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_moller_plesset `_ +`h_apply_cisd_selection_moller_plesset `_ 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_cisd_selection_moller_plesset_diexc `_ +`h_apply_cisd_selection_moller_plesset_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_moller_plesset_monoexc `_ +`h_apply_cisd_selection_moller_plesset_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. diff --git a/plugins/CISD_SC2_selected/.gitignore b/plugins/CISD_SC2_selected/.gitignore index 096f5726..2f0e8bdd 100644 --- a/plugins/CISD_SC2_selected/.gitignore +++ b/plugins/CISD_SC2_selected/.gitignore @@ -1,32 +1,31 @@ -# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py -IRPF90_temp +# 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_entities -tags -irpf90.make +IRPF90_temp +Integrals_Bielec +Integrals_Monoelec +MOGuess +MO_Basis Makefile Makefile.depend -build.ninja -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Ezfio_files +Nuclei Perturbation -Determinants -Integrals_Monoelec -MO_Basis +Properties +Pseudo Selectors_full SingleRefMethod Utils -Pseudo -Properties -Bitmask -AO_Basis -Electrons -CISD_selected -MOGuess -CISD -Nuclei -Hartree_Fock -Integrals_Bielec -cisd_sc2_selection \ No newline at end of file +cisd_sc2_selection +ezfio_interface.irp.f +irpf90.make +irpf90_entities +tags \ No newline at end of file diff --git a/plugins/CISD_SC2_selected/README.rst b/plugins/CISD_SC2_selected/README.rst index 307063a6..6edd5d37 100644 --- a/plugins/CISD_SC2_selected/README.rst +++ b/plugins/CISD_SC2_selected/README.rst @@ -12,41 +12,41 @@ Documentation Undocumented -`h_apply_pt2 `_ +`h_apply_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_pt2_diexc `_ +`h_apply_pt2_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_pt2_en_sc2 `_ +`h_apply_pt2_en_sc2 `_ 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_pt2_en_sc2_diexc `_ +`h_apply_pt2_en_sc2_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_pt2_en_sc2_monoexc `_ +`h_apply_pt2_en_sc2_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_pt2_monoexc `_ +`h_apply_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_sc2_selected `_ +`h_apply_sc2_selected `_ 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. @@ -57,7 +57,7 @@ Documentation Assume N_int is already provided. -`h_apply_sc2_selected_monoexc `_ +`h_apply_sc2_selected_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. diff --git a/plugins/CISD_selected/.gitignore b/plugins/CISD_selected/.gitignore index 8fead155..e9803984 100644 --- a/plugins/CISD_selected/.gitignore +++ b/plugins/CISD_selected/.gitignore @@ -1,31 +1,30 @@ -# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -build.ninja -.ninja_log +# Automatically created by $QP_ROOT/scripts/module/module_handler.py .ninja_deps -ezfio_interface.irp.f -Ezfio_files -Perturbation -Determinants -Utils -Integrals_Monoelec -MO_Basis -Selectors_full -Integrals_Bielec -Pseudo +.ninja_log AO_Basis Bitmask -SingleRefMethod -Electrons -MOGuess CISD -Nuclei +Determinants +Electrons +Ezfio_files Hartree_Fock +IRPF90_man +IRPF90_temp +Integrals_Bielec +Integrals_Monoelec +MOGuess +MO_Basis +Makefile +Makefile.depend +Nuclei +Perturbation Properties -cisd_selection \ No newline at end of file +Pseudo +Selectors_full +SingleRefMethod +Utils +cisd_selection +ezfio_interface.irp.f +irpf90.make +irpf90_entities +tags \ No newline at end of file diff --git a/plugins/CISD_selected/README.rst b/plugins/CISD_selected/README.rst index 18bfe855..0db8ad4b 100644 --- a/plugins/CISD_selected/README.rst +++ b/plugins/CISD_selected/README.rst @@ -12,126 +12,126 @@ Documentation Undocumented -`h_apply_cisd_selection_delta_rho_one_point `_ +`h_apply_cisd_selection_delta_rho_one_point `_ 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_cisd_selection_delta_rho_one_point_diexc `_ +`h_apply_cisd_selection_delta_rho_one_point_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_delta_rho_one_point_monoexc `_ +`h_apply_cisd_selection_delta_rho_one_point_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_dipole_moment_z `_ +`h_apply_cisd_selection_dipole_moment_z `_ 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_cisd_selection_dipole_moment_z_diexc `_ +`h_apply_cisd_selection_dipole_moment_z_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_dipole_moment_z_monoexc `_ +`h_apply_cisd_selection_dipole_moment_z_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet `_ +`h_apply_cisd_selection_epstein_nesbet `_ 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_cisd_selection_epstein_nesbet_2x2 `_ +`h_apply_cisd_selection_epstein_nesbet_2x2 `_ 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_cisd_selection_epstein_nesbet_2x2_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_2x2_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2 `_ +`h_apply_cisd_selection_epstein_nesbet_sc2 `_ 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_cisd_selection_epstein_nesbet_sc2_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected `_ 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_cisd_selection_epstein_nesbet_sc2_no_projected_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_projected `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_projected `_ 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_cisd_selection_epstein_nesbet_sc2_projected_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_h_core `_ +`h_apply_cisd_selection_h_core `_ 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. @@ -142,24 +142,24 @@ Documentation Assume N_int is already provided. -`h_apply_cisd_selection_h_core_monoexc `_ +`h_apply_cisd_selection_h_core_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_moller_plesset `_ +`h_apply_cisd_selection_moller_plesset `_ 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_cisd_selection_moller_plesset_diexc `_ +`h_apply_cisd_selection_moller_plesset_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_moller_plesset_monoexc `_ +`h_apply_cisd_selection_moller_plesset_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. diff --git a/plugins/DDCI_selected/.gitignore b/plugins/DDCI_selected/.gitignore index 1a9fad06..d114cb7b 100644 --- a/plugins/DDCI_selected/.gitignore +++ b/plugins/DDCI_selected/.gitignore @@ -1,30 +1,29 @@ -# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py -IRPF90_temp +# 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_entities -tags -irpf90.make +IRPF90_temp +Integrals_Bielec +Integrals_Monoelec +MOGuess +MO_Basis Makefile Makefile.depend -build.ninja -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Ezfio_files -Perturbation -Determinants -Utils -Integrals_Monoelec -MO_Basis -Selectors_full -Integrals_Bielec -Pseudo -Bitmask -Generators_CAS -AO_Basis -Electrons -MOGuess Nuclei -Hartree_Fock +Perturbation Properties -ddci \ No newline at end of file +Pseudo +Selectors_full +Utils +ddci +ezfio_interface.irp.f +irpf90.make +irpf90_entities +tags \ No newline at end of file diff --git a/plugins/DDCI_selected/README.rst b/plugins/DDCI_selected/README.rst index 471ebd21..62124454 100644 --- a/plugins/DDCI_selected/README.rst +++ b/plugins/DDCI_selected/README.rst @@ -8,28 +8,28 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`full_ci `_ +`ddci `_ Undocumented -`h_apply_ddci_pt2 `_ +`h_apply_ddci_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_ddci_pt2_diexc `_ +`h_apply_ddci_pt2_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_ddci_pt2_monoexc `_ +`h_apply_ddci_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_ddci_selection `_ +`h_apply_ddci_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. @@ -40,7 +40,7 @@ Documentation Assume N_int is already provided. -`h_apply_ddci_selection_monoexc `_ +`h_apply_ddci_selection_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. diff --git a/plugins/Full_CI/README.rst b/plugins/Full_CI/README.rst index d94675eb..7465089f 100644 --- a/plugins/Full_CI/README.rst +++ b/plugins/Full_CI/README.rst @@ -14,7 +14,7 @@ Documentation Undocumented -`h_apply_fci `_ +`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. @@ -25,126 +25,126 @@ Documentation Assume N_int is already provided. -`h_apply_fci_mono `_ +`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 `_ +`h_apply_fci_mono_diexc `_ 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_monoexc `_ +`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 `_ +`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_skip `_ +`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 `_ +`h_apply_fci_no_skip_diexc `_ 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_monoexc `_ +`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 `_ +`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_diexc `_ +`h_apply_fci_pt2_diexc `_ 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_monoexc `_ +`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_pt2_mono_delta_rho `_ +`h_apply_pt2_mono_delta_rho `_ 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_pt2_mono_delta_rho_diexc `_ +`h_apply_pt2_mono_delta_rho_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_pt2_mono_delta_rho_monoexc `_ +`h_apply_pt2_mono_delta_rho_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_pt2_mono_di_delta_rho `_ +`h_apply_pt2_mono_di_delta_rho `_ 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_pt2_mono_di_delta_rho_diexc `_ +`h_apply_pt2_mono_di_delta_rho_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_pt2_mono_di_delta_rho_monoexc `_ +`h_apply_pt2_mono_di_delta_rho_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_select_mono_delta_rho `_ +`h_apply_select_mono_delta_rho `_ 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_select_mono_delta_rho_diexc `_ +`h_apply_select_mono_delta_rho_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_select_mono_delta_rho_monoexc `_ +`h_apply_select_mono_delta_rho_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_select_mono_di_delta_rho `_ +`h_apply_select_mono_di_delta_rho `_ 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_select_mono_di_delta_rho_diexc `_ +`h_apply_select_mono_di_delta_rho_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_select_mono_di_delta_rho_monoexc `_ +`h_apply_select_mono_di_delta_rho_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. diff --git a/plugins/Full_CI/tree_dependency.png b/plugins/Full_CI/tree_dependency.png index caedb2e0..ad7dcd84 100644 Binary files a/plugins/Full_CI/tree_dependency.png and b/plugins/Full_CI/tree_dependency.png differ diff --git a/plugins/Generators_CAS/tree_dependency.png b/plugins/Generators_CAS/tree_dependency.png index 5bbc55d0..7f32349e 100644 Binary files a/plugins/Generators_CAS/tree_dependency.png and b/plugins/Generators_CAS/tree_dependency.png differ diff --git a/plugins/Generators_full/tree_dependency.png b/plugins/Generators_full/tree_dependency.png index 94ad6358..c2656d20 100644 Binary files a/plugins/Generators_full/tree_dependency.png and b/plugins/Generators_full/tree_dependency.png differ diff --git a/plugins/Hartree_Fock/tree_dependency.png b/plugins/Hartree_Fock/tree_dependency.png index cb1d9738..8a43fb0d 100644 Binary files a/plugins/Hartree_Fock/tree_dependency.png and b/plugins/Hartree_Fock/tree_dependency.png differ diff --git a/plugins/MRCC_CASSD/.gitignore b/plugins/MRCC_CASSD/.gitignore index 7f33cb9d..792ee899 100644 --- a/plugins/MRCC_CASSD/.gitignore +++ b/plugins/MRCC_CASSD/.gitignore @@ -28,5 +28,4 @@ Utils ezfio_interface.irp.f irpf90.make irpf90_entities -mrcc tags \ No newline at end of file diff --git a/plugins/MRCC_CASSD/README.rst b/plugins/MRCC_CASSD/README.rst index a0367d40..5ef5db62 100644 --- a/plugins/MRCC_CASSD/README.rst +++ b/plugins/MRCC_CASSD/README.rst @@ -24,10 +24,10 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`mrcc `_ +`mrcc `_ Undocumented -`print_cas_coefs `_ +`print_cas_coefs `_ Undocumented diff --git a/plugins/MRCC_Utils/README.rst b/plugins/MRCC_Utils/README.rst index 71392798..7c26f9f7 100644 --- a/plugins/MRCC_Utils/README.rst +++ b/plugins/MRCC_Utils/README.rst @@ -94,7 +94,7 @@ 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. @@ -105,7 +105,7 @@ Documentation Assume N_int is already provided. -`h_apply_mrcc_monoexc `_ +`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. diff --git a/plugins/MRCC_Utils/mrcc_general.irp.f b/plugins/MRCC_Utils/mrcc_general.irp.f index 53650164..3d9482b0 100644 --- a/plugins/MRCC_Utils/mrcc_general.irp.f +++ b/plugins/MRCC_Utils/mrcc_general.irp.f @@ -1,5 +1,12 @@ subroutine run_mrcc implicit none + call set_generators_bitmasks_as_holes_and_particles + call mrcc_iterations +end + +subroutine mrcc_iterations + implicit none + integer :: i,j double precision :: E_new, E_old, delta_e @@ -23,7 +30,37 @@ subroutine run_mrcc endif enddo call write_double(6,ci_energy_dressed(1),"Final MRCC energy") - call ezfio_set_mrcc_energy(ci_energy_dressed(1)) + call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1)) call save_wavefunction end + +subroutine set_generators_bitmasks_as_holes_and_particles + implicit none + integer :: i,k + do k = 1, N_generators_bitmask + do i = 1, N_int + ! Pure single part + generators_bitmask(i,1,1,k) = holes_operators(i,1) ! holes for pure single exc alpha + generators_bitmask(i,1,2,k) = particles_operators(i,1) ! particles for pure single exc alpha + generators_bitmask(i,2,1,k) = holes_operators(i,2) ! holes for pure single exc beta + generators_bitmask(i,2,2,k) = particles_operators(i,2) ! particles for pure single exc beta + + ! Double excitation + generators_bitmask(i,1,3,k) = holes_operators(i,1) ! holes for first single exc alpha + generators_bitmask(i,1,4,k) = particles_operators(i,1) ! particles for first single exc alpha + generators_bitmask(i,2,3,k) = holes_operators(i,2) ! holes for first single exc beta + generators_bitmask(i,2,4,k) = particles_operators(i,2) ! particles for first single exc beta + + generators_bitmask(i,1,5,k) = holes_operators(i,1) ! holes for second single exc alpha + generators_bitmask(i,1,6,k) = particles_operators(i,1) ! particles for second single exc alpha + generators_bitmask(i,2,5,k) = holes_operators(i,2) ! holes for second single exc beta + generators_bitmask(i,2,6,k) = particles_operators(i,2) ! particles for second single exc beta + + enddo + enddo + touch generators_bitmask + + + +end diff --git a/plugins/Molden/.gitignore b/plugins/Molden/.gitignore index 95cab459..dad27c9b 100644 --- a/plugins/Molden/.gitignore +++ b/plugins/Molden/.gitignore @@ -1,18 +1,18 @@ -# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -.ninja_log +# Automatically created by $QP_ROOT/scripts/module/module_handler.py .ninja_deps -ezfio_interface.irp.f -Ezfio_files -MO_Basis -Utils +.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/README.rst b/plugins/Perturbation/README.rst index 7be62489..aad453e8 100644 --- a/plugins/Perturbation/README.rst +++ b/plugins/Perturbation/README.rst @@ -90,32 +90,32 @@ 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. @@ -125,7 +125,7 @@ Documentation 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. @@ -135,32 +135,32 @@ 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. @@ -170,7 +170,7 @@ Documentation 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/plugins/Psiref_Utils/README.rst b/plugins/Psiref_Utils/README.rst index 75269412..167725a3 100644 --- a/plugins/Psiref_Utils/README.rst +++ b/plugins/Psiref_Utils/README.rst @@ -13,3 +13,82 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. +`h_matrix_ref `_ + Undocumented + + +`idx_non_ref `_ + Set of determinants which are not part of the reference, defined from the application + of the reference bitmask on the determinants. + idx_non_ref gives the indice of the determinant in psi_det. + + +`idx_ref `_ + Reference wave function, defined as determinants with coefficients > 0.05 + idx_ref gives the indice of the ref determinant in psi_det. + + +`n_det_non_ref `_ + Set of determinants which are not part of the reference, defined from the application + of the reference bitmask on the determinants. + idx_non_ref gives the indice of the determinant in psi_det. + + +`n_det_ref `_ + Reference wave function, defined as determinants with coefficients > 0.05 + idx_ref gives the indice of the ref determinant in psi_det. + + +`psi_coef_ref_diagonalized `_ + Undocumented + + +`psi_non_ref `_ + Set of determinants which are not part of the reference, defined from the application + of the reference bitmask on the determinants. + idx_non_ref gives the indice of the determinant in psi_det. + + +`psi_non_ref_coef `_ + Set of determinants which are not part of the reference, defined from the application + of the reference bitmask on the determinants. + idx_non_ref gives the indice of the determinant in psi_det. + + +`psi_non_ref_coef_sorted_bit `_ + Reference determinants sorted to accelerate the search of a random determinant in the wave + function. + + +`psi_non_ref_sorted_bit `_ + Reference determinants sorted to accelerate the search of a random determinant in the wave + function. + + +`psi_ref `_ + Reference wave function, defined as determinants with coefficients > 0.05 + idx_ref gives the indice of the ref determinant in psi_det. + + +`psi_ref_coef `_ + Reference wave function, defined as determinants with coefficients > 0.05 + idx_ref gives the indice of the ref determinant in psi_det. + + +`psi_ref_coef_sorted_bit `_ + Reference determinants sorted to accelerate the search of a random determinant in the wave + function. + + +`psi_ref_energy `_ + Undocumented + + +`psi_ref_energy_diagonalized `_ + Undocumented + + +`psi_ref_sorted_bit `_ + Reference determinants sorted to accelerate the search of a random determinant in the wave + function. + diff --git a/plugins/Psiref_Utils/psi_ref_excitations_operators.irp.f b/plugins/Psiref_Utils/psi_ref_excitations_operators.irp.f new file mode 100644 index 00000000..d1fe493e --- /dev/null +++ b/plugins/Psiref_Utils/psi_ref_excitations_operators.irp.f @@ -0,0 +1,45 @@ +use bitmasks + + BEGIN_PROVIDER [integer(bit_kind), holes_operators, (N_int,2)] +&BEGIN_PROVIDER [integer(bit_kind), particles_operators, (N_int,2)] + + BEGIN_DOC + ! holes_operators represents an array of integers where all the holes have + ! been done going from psi_ref to psi_non_ref + ! particles_operators represents an array of integers where all the particles have + ! been done going from psi_ref to psi_non_ref + END_DOC + holes_operators = 0_bit_kind + particles_operators = 0_bit_kind + implicit none + integer(bit_kind), allocatable :: key_test(:,:) + integer(bit_kind), allocatable :: holes(:,:),particles(:,:) + allocate(key_test(N_int,2)) + allocate(holes(N_int,2),particles(N_int,2)) + integer :: i,j,k + print*,'providing holes_operators and particles_operators' + do i = 1, N_det_ref + do j = 1, N_det_non_ref + do k = 1, N_int + key_test(k,1) = xor(psi_ref(k,1,i),psi_non_ref(k,1,j)) + key_test(k,2) = xor(psi_ref(k,2,i),psi_non_ref(k,2,j)) + enddo + do k = 1,N_int + holes(k,1) = iand(psi_ref(k,1,i),key_test(k,1)) + holes(k,2) = iand(psi_ref(k,2,i),key_test(k,2)) + particles(k,1) = iand(psi_non_ref(k,1,j),key_test(k,1)) + particles(k,2) = iand(psi_non_ref(k,2,j),key_test(k,2)) + enddo + do k = 1, N_int + holes_operators(k,1) = ior(holes_operators(k,1),holes(k,1)) + holes_operators(k,2) = ior(holes_operators(k,2),holes(k,2)) + particles_operators(k,1) = ior(particles_operators(k,1),particles(k,1)) + particles_operators(k,2) = ior(particles_operators(k,2),particles(k,2)) + enddo + enddo + enddo + + deallocate(key_test) + deallocate(holes,particles) + +END_PROVIDER diff --git a/plugins/loc_cele/README.rst b/plugins/loc_cele/README.rst index 2db141ee..c2bd983d 100644 --- a/plugins/loc_cele/README.rst +++ b/plugins/loc_cele/README.rst @@ -8,7 +8,7 @@ Documentation This program performs a localization of the active orbitals of a CASSCF wavefunction, reading the orbitals from a RASORB file of molcas. - id1=max number of MO in a given symmetry. + id1=max is the number of MO in a given symmetry. Needed Modules ============== diff --git a/src/Bitmask/README.rst b/src/Bitmask/README.rst index f8d44248..258419e8 100644 --- a/src/Bitmask/README.rst +++ b/src/Bitmask/README.rst @@ -62,7 +62,7 @@ Documentation Transform a bit string to a string for printing -`cas_bitmask `_ +`cas_bitmask `_ Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference) @@ -70,6 +70,10 @@ Documentation Bitmask to include all possible single excitations from Hartree-Fock +`core_bitmask `_ + Reunion of the inactive, active and virtual bitmasks + + `debug_det `_ Subroutine to print the content of a determinant in '+-' notation and hexadecimal representation. @@ -84,7 +88,27 @@ Documentation Bitmask to include all possible MOs -`generators_bitmask `_ +`generators_bitmask `_ + Bitmasks for generator determinants. + (N_int, alpha/beta, hole/particle, generator). + .br + 3rd index is : + .br + * 1 : hole for single exc + .br + * 2 : particle for single exc + .br + * 3 : hole for 1st exc of double + .br + * 4 : particle for 1st exc of double + .br + * 5 : hole for 2nd exc of double + .br + * 6 : particle for 2nd exc of double + .br + + +`generators_bitmask_restart `_ Bitmasks for generator determinants. (N_int, alpha/beta, hole/particle, generator). .br @@ -108,24 +132,36 @@ Documentation Hartree Fock bit mask -`i_bitmask_gen `_ +`i_bitmask_gen `_ Current bitmask for the generators -`inact_bitmask `_ +`inact_bitmask `_ Bitmasks for the inactive orbitals that are excited in post CAS method +`inact_virt_bitmask `_ + Reunion of the inactive and virtual bitmasks + + `is_a_two_holes_two_particles `_ Undocumented +`list_inact `_ + Undocumented + + `list_to_bitstring `_ Returns the physical string "string(N_int,2)" from the array of occupations "list(N_int*bit_kind_size,2) -`n_cas_bitmask `_ +`list_virt `_ + Undocumented + + +`n_cas_bitmask `_ Number of bitmasks for CAS @@ -133,10 +169,18 @@ Documentation Number of bitmasks for generators +`n_inact_orb `_ + Bitmasks for the inactive orbitals that are excited in post CAS method + + `n_int `_ Number of 64-bit integers needed to represent determinants as binary strings +`n_virt_orb `_ + Bitmasks for the inactive orbitals that are excited in post CAS method + + `number_of_holes `_ Undocumented @@ -165,6 +209,14 @@ Documentation Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask -`virt_bitmask `_ +`reunion_of_bitmask `_ + Reunion of the inactive, active and virtual bitmasks + + +`unpaired_alpha_electrons `_ + Bitmask reprenting the unpaired alpha electrons in the HF_bitmask + + +`virt_bitmask `_ Bitmasks for the inactive orbitals that are excited in post CAS method diff --git a/src/Bitmask/bitmasks.irp.f b/src/Bitmask/bitmasks.irp.f index c1b16f91..044fa18b 100644 --- a/src/Bitmask/bitmasks.irp.f +++ b/src/Bitmask/bitmasks.irp.f @@ -228,7 +228,10 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ] call ezfio_has_bitmasks_cas(exists) if (exists) then + print*,'---------------------' + print*,'CAS BITMASK RESTART' call ezfio_get_bitmasks_cas(cas_bitmask) + print*,'---------------------' else if(N_generators_bitmask == 1)then do i=1,N_cas_bitmask @@ -239,8 +242,8 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ] i_gen = 1 do j = 1, N_cas_bitmask do i = 1, N_int - cas_bitmask(i,1,j) = generators_bitmask(i,1,i_part,i_gen) - cas_bitmask(i,2,j) = generators_bitmask(i,2,i_part,i_gen) + cas_bitmask(i,1,j) = generators_bitmask_restart(i,1,i_part,i_gen) + cas_bitmask(i,2,j) = generators_bitmask_restart(i,2,i_part,i_gen) enddo enddo endif diff --git a/src/Determinants/.gitignore b/src/Determinants/.gitignore index a33be4a4..6190b425 100644 --- a/src/Determinants/.gitignore +++ b/src/Determinants/.gitignore @@ -16,13 +16,17 @@ Nuclei Pseudo Utils det_svd +diag_and_save ezfio_interface.irp.f guess_doublet guess_singlet guess_triplet irpf90.make irpf90_entities +print_cas_energy +print_s2 program_initial_determinants save_natorb +save_wf_only_monos tags -truncate_wf +truncate_wf \ No newline at end of file diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index 165ebff5..4206503d 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -221,7 +221,7 @@ Documentation Build connection proxy between determinants -`det_num `_ +`det_num `_ det_num @@ -617,6 +617,10 @@ Documentation Undocumented +`print_psi_cas `_ + Undocumented + + `psi_average_norm_contrib `_ Contribution of determinants to the state-averaged density @@ -827,15 +831,11 @@ Documentation Undocumented -<<<<<<< HEAD `routine_count_mono_save_mono `_ Undocumented `s2_eig `_ -======= -`s2_eig `_ ->>>>>>> d9ebed61db18d0c8d39f47425cc1cdffb22d6703 Force the wave function to be an eigenfunction of S^2 @@ -867,6 +867,10 @@ Documentation Save the wave function into the EZFIO file +`save_wavefunction_specified `_ + Save the wave function into the EZFIO file + + `save_wavefunction_unsorted `_ Save the wave function into the EZFIO file @@ -875,6 +879,10 @@ Documentation Undocumented +`set_bite_to_integer `_ + Undocumented + + `set_natural_mos `_ Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index ca558850..e0d85d4e 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -42,99 +42,103 @@ Documentation Output file for CAS_SD +`output_cisd `_ + Output file for CISD + + +`output_cisd_sc2_selected `_ + Output file for CISD_SC2_selected + + +`output_cisd_selected `_ + Output file for CISD_selected + + `output_cpu_time_0 `_ Initial CPU and wall times when printing in the output files -`output_determinants `_ +`output_ddci_selected `_ + Output file for DDCI_selected + + +`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_full_ci `_ Output file for Full_CI -`output_generators_cas `_ +`output_generators_cas `_ Output file for Generators_CAS -`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_loc_cele `_ + Output file for loc_cele + + +`output_mo_basis `_ Output file for MO_Basis -`output_moguess `_ +`output_moguess `_ Output file for MOGuess -`output_mrcc `_ - Output file for MRCC +`output_molden `_ + Output file for Molden -`output_mrcc_general `_ - Output file for MRCC_general - - -`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 file for Psiref_CAS - - -`output_psiref_threshold `_ - Output file for Psiref_threshold - - -`output_psiref_utils `_ - Output file for Psiref_Utils - - -`output_qmcchem `_ - Output file for QmcChem - - `output_selectors_full `_ Output file for Selectors_full -`output_utils `_ +`output_singlerefmethod `_ + Output file for SingleRefMethod + + +`output_utils `_ Output file for Utils diff --git a/src/Nuclei/README.rst b/src/Nuclei/README.rst index 9f0b15d9..63e6c6ae 100644 --- a/src/Nuclei/README.rst +++ b/src/Nuclei/README.rst @@ -27,7 +27,7 @@ Documentation Array of the name of element, sorted by nuclear charge (integer) -`nucl_charge `_ +`nucl_charge `_ Nuclear charges @@ -69,11 +69,11 @@ Documentation nucl_dist_vec : Nucleus-nucleus distances vectors -`nucl_label `_ +`nucl_label `_ Nuclear labels -`nucl_num `_ +`nucl_num `_ Number of nuclei diff --git a/src/Pseudo/README.rst b/src/Pseudo/README.rst index 84a555da..5aa338ea 100644 --- a/src/Pseudo/README.rst +++ b/src/Pseudo/README.rst @@ -26,7 +26,7 @@ Documentation test -`pseudo_dz_kl `_ +`pseudo_dz_kl `_ test @@ -42,7 +42,7 @@ Documentation test -`pseudo_kmax `_ +`pseudo_kmax `_ test @@ -50,7 +50,7 @@ Documentation test -`pseudo_n_k `_ +`pseudo_n_k `_ test