diff --git a/plugins/CAS_SD/README.rst b/plugins/CAS_SD/README.rst index 92a4572b..f0fbbd17 100644 --- a/plugins/CAS_SD/README.rst +++ b/plugins/CAS_SD/README.rst @@ -34,24 +34,24 @@ Documentation 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. @@ -62,7 +62,7 @@ Documentation 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. diff --git a/plugins/Full_CI/README.rst b/plugins/Full_CI/README.rst index 64e44609..396fbcd6 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/MRCC/README.rst b/plugins/MRCC/README.rst index 608b8f86..52d7a316 100644 --- a/plugins/MRCC/README.rst +++ b/plugins/MRCC/README.rst @@ -20,19 +20,19 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`ci_eigenvectors_dressed `_ +`ci_eigenvectors_dressed `_ Eigenvectors/values of the CI matrix -`ci_eigenvectors_s2_dressed `_ +`ci_eigenvectors_s2_dressed `_ Eigenvectors/values of the CI matrix -`ci_electronic_energy_dressed `_ +`ci_electronic_energy_dressed `_ Eigenvectors/values of the CI matrix -`ci_energy_dressed `_ +`ci_energy_dressed `_ N_states lowest eigenvalues of the dressed CI matrix @@ -76,20 +76,20 @@ Documentation Initial guess vectors are not necessarily orthonormal -`delta_ij `_ +`delta_ij `_ Dressing matrix in N_det basis -`delta_ij_non_cas `_ +`delta_ij_non_cas `_ Dressing matrix in SD basis -`diagonalize_ci_dressed `_ +`diagonalize_ci_dressed `_ Replace the coefficients of the CI states by the coefficients of the eigenstates of the CI matrix -`dressing_type `_ +`dressing_type `_ [ Simple | MRCC ] @@ -131,7 +131,7 @@ Documentation Assume N_int is already provided. -`h_matrix_dressed `_ +`h_matrix_dressed `_ Dressed H with Delta_ij @@ -147,6 +147,10 @@ Documentation cm/ +`lambda_pert `_ + cm/ + + `mrcc `_ Undocumented diff --git a/plugins/Molden/.gitignore b/plugins/Molden/.gitignore index 71247b95..0bc5ada9 100644 --- a/plugins/Molden/.gitignore +++ b/plugins/Molden/.gitignore @@ -1,20 +1,18 @@ -# -# Do not modify this file. Add your ignored files to the gitignore -# (without the dot at the beginning) file. -# +# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py IRPF90_temp IRPF90_man -irpf90.make -tags -Makefile.depend irpf90_entities -build.ninja +tags +irpf90.make +Makefile +Makefile.depend .ninja_log .ninja_deps -AOs -MOs -Electrons -Utils -Nuclei +ezfio_interface.irp.f Ezfio_files -print_mo +MO_Basis +Utils +AO_Basis +Electrons +Nuclei +print_mo \ No newline at end of file diff --git a/plugins/Molden/tree_dependency.png b/plugins/Molden/tree_dependency.png index d34387e5..2b9ffd86 100644 Binary files a/plugins/Molden/tree_dependency.png and b/plugins/Molden/tree_dependency.png differ diff --git a/plugins/Perturbation/README.rst b/plugins/Perturbation/README.rst index aad453e8..9162e94b 100644 --- a/plugins/Perturbation/README.rst +++ b/plugins/Perturbation/README.rst @@ -85,7 +85,7 @@ Documentation Undocumented -`perturb_buffer_by_mono_delta_rho_one_point `_ +`perturb_buffer_by_mono_delta_rho_one_point `_ Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply routine. @@ -95,12 +95,12 @@ Documentation 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. @@ -120,17 +120,17 @@ Documentation 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. -`perturb_buffer_delta_rho_one_point `_ +`perturb_buffer_delta_rho_one_point `_ Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply routine. @@ -140,12 +140,12 @@ Documentation 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. @@ -165,12 +165,12 @@ Documentation 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/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py index d9707dfb..21d84b39 100755 --- a/scripts/compilation/qp_create_ninja.py +++ b/scripts/compilation/qp_create_ninja.py @@ -737,7 +737,7 @@ def create_build_ninja_module(path_module): l_string += ["build dummy_target: update_build_ninja_root", "", "build all: make_all_binaries dummy_target", "", - "build local: make_local_binaries dummy_target", + "build local: make_local_binaries dummy_target", "", "default local", "", "build clean: make_clean dummy_target", ""] @@ -767,7 +767,7 @@ def create_build_ninja_global(l_module): "build all: make_all_binaries dummy_target", "default all", "", - "build clean: make_clean", + "build clean: make_clean dummy_target", "", ] path_ninja_cur = join(QP_ROOT, "build.ninja") diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py index 8301e0b1..9e9f9e54 100755 --- a/scripts/module/module_handler.py +++ b/scripts/module/module_handler.py @@ -219,7 +219,7 @@ if __name__ == '__main__': for module in l_module: if not is_module(module): - print "{0} is not a volide module. Abort".format(module) + print "{0} is not a valide module. Abort".format(module) print "No NEEDED_CHILDREN_MODULES in it" sys.exit(1) @@ -237,8 +237,7 @@ if __name__ == '__main__': l_dir = ['IRPF90_temp', 'IRPF90_man'] l_file = ["irpf90_entities", "tags", "irpf90.make", - "Makefile", "Makefile.depend", - "build.ninja", ".ninja_log", ".ninja_deps", + "Makefile", "Makefile.depend", ".ninja_log", ".ninja_deps", "ezfio_interface.irp.f"] for module in l_module: diff --git a/src/Determinants/.gitignore b/src/Determinants/.gitignore index 06120dcd..15afac51 100644 --- a/src/Determinants/.gitignore +++ b/src/Determinants/.gitignore @@ -6,7 +6,6 @@ tags irpf90.make Makefile Makefile.depend -build.ninja .ninja_log .ninja_deps ezfio_interface.irp.f diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index 5af5e170..e44c6fcf 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -241,7 +241,7 @@ Documentation Computes -`diagonalize_ci `_ +`diagonalize_ci `_ Replace the coefficients of the CI states by the coefficients of the eigenstates of the CI matrix diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index 65ccb7e8..737f6d79 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -38,95 +38,51 @@ Documentation Output file for Bitmask -`output_cas_sd `_ - Output file for CAS_SD - - -`output_cid `_ - Output file for CID - - -`output_cid_sc2_selected `_ - Output file for CID_SC2_selected - - -`output_cid_selected `_ - Output file for CID_selected - - `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_generators_cas `_ - Output file for Generators_CAS - - -`output_generators_full `_ - Output file for Generators_full - - -`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 `_ - Output file for MRCC +`output_molden `_ + Output file for Molden -`output_nuclei `_ +`output_nuclei `_ Output file for Nuclei -`output_perturbation `_ - Output file for Perturbation - - -`output_properties `_ - Output file for Properties - - -`output_pseudo `_ +`output_pseudo `_ Output file for Pseudo -`output_selectors_full `_ - Output file for Selectors_full - - -`output_singlerefmethod `_ - Output file for SingleRefMethod - - -`output_utils `_ +`output_utils `_ Output file for Utils diff --git a/src/Integrals_Monoelec/.gitignore b/src/Integrals_Monoelec/.gitignore index 6a1ebe1f..c30e4619 100644 --- a/src/Integrals_Monoelec/.gitignore +++ b/src/Integrals_Monoelec/.gitignore @@ -6,7 +6,6 @@ tags irpf90.make Makefile Makefile.depend -build.ninja .ninja_log .ninja_deps ezfio_interface.irp.f diff --git a/src/MOGuess/.gitignore b/src/MOGuess/.gitignore index e57e3bac..105b5526 100644 --- a/src/MOGuess/.gitignore +++ b/src/MOGuess/.gitignore @@ -6,7 +6,6 @@ tags irpf90.make Makefile Makefile.depend -build.ninja .ninja_log .ninja_deps ezfio_interface.irp.f