diff --git a/plugins/CAS_SD/README.rst b/plugins/CAS_SD/README.rst index c6707c3e..f2d76615 100644 --- a/plugins/CAS_SD/README.rst +++ b/plugins/CAS_SD/README.rst @@ -118,101 +118,101 @@ Documentation 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. -`h_apply_cas_sd_diexc `_ +h_apply_cas_sd_diexc Undocumented -`h_apply_cas_sd_diexcorg `_ +h_apply_cas_sd_diexcorg 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_diexcp `_ +h_apply_cas_sd_diexcp Undocumented -`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 Undocumented -`h_apply_cas_sd_pt2_diexcorg `_ +h_apply_cas_sd_pt2_diexcorg 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_diexcp `_ +h_apply_cas_sd_pt2_diexcp Undocumented -`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 Undocumented -`h_apply_cas_sd_selected_diexcorg `_ +h_apply_cas_sd_selected_diexcorg 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_diexcp `_ +h_apply_cas_sd_selected_diexcp Undocumented -`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 Undocumented -`h_apply_cas_sd_selected_no_skip_diexcorg `_ +h_apply_cas_sd_selected_no_skip_diexcorg 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_diexcp `_ +h_apply_cas_sd_selected_no_skip_diexcp Undocumented -`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/CID/README.rst b/plugins/CID/README.rst index 385ef092..3dd5ae24 100644 --- a/plugins/CID/README.rst +++ b/plugins/CID/README.rst @@ -203,3 +203,48 @@ Documentation particles. Assume N_int is already provided. +Needed Modules +============== +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +.. image:: tree_dependency.png + +* `Selectors_full `_ +* `SingleRefMethod `_ + +Documentation +============= +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +`cid `_ + Undocumented + + +h_apply_cid + 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_cid_diexc + Undocumented + + +h_apply_cid_diexcorg + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_cid_diexcp + Undocumented + + +h_apply_cid_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/README.rst b/plugins/CISD/README.rst index a17ce64e..af772201 100644 --- a/plugins/CISD/README.rst +++ b/plugins/CISD/README.rst @@ -59,18 +59,26 @@ Documentation .. 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. -`h_apply_cisd_diexc `_ +h_apply_cisd_diexc + Undocumented + + +h_apply_cisd_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_monoexc `_ +h_apply_cisd_diexcp + Undocumented + + +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. diff --git a/plugins/CISD_SC2_selected/README.rst b/plugins/CISD_SC2_selected/README.rst index a4ddd1bd..6b7aba83 100644 --- a/plugins/CISD_SC2_selected/README.rst +++ b/plugins/CISD_SC2_selected/README.rst @@ -72,3 +72,122 @@ Needed Modules * `CISD_selected `_ +Needed Modules +============== +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +.. image:: tree_dependency.png + +* `CISD_selected `_ + +Documentation +============= +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +`cisd_sc2_selected `_ + 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. + + +h_apply_cisd_diexc + Undocumented + + +h_apply_cisd_diexcorg + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_cisd_diexcp + Undocumented + + +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. + + +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 + Undocumented + + +h_apply_pt2_diexcorg + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_pt2_diexcp + Undocumented + + +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 + Undocumented + + +h_apply_pt2_en_sc2_diexcorg + 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_diexcp + Undocumented + + +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 + 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 + 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_sc2_selected_diexc + Undocumented + + +h_apply_sc2_selected_diexcorg + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_sc2_selected_diexcp + Undocumented + + +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/README.rst b/plugins/CISD_selected/README.rst index 12ee6318..dfc4c406 100644 --- a/plugins/CISD_selected/README.rst +++ b/plugins/CISD_selected/README.rst @@ -196,22 +196,26 @@ Documentation .. by the `update_README.py` script. -`cisd `_ - Undocumented - - -`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. -`h_apply_cisd_diexc `_ +h_apply_cisd_diexc + Undocumented + + +h_apply_cisd_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_monoexc `_ +h_apply_cisd_diexcp + Undocumented + + +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. @@ -221,154 +225,226 @@ 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 + Undocumented + + +h_apply_cisd_selection_delta_rho_one_point_diexcorg 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_diexcp + Undocumented + + +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 + Undocumented + + +h_apply_cisd_selection_dipole_moment_z_diexcorg 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_diexcp + Undocumented + + +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 + Undocumented + + +h_apply_cisd_selection_epstein_nesbet_2x2_diexcorg 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_diexcp + Undocumented + + +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 + Undocumented + + +h_apply_cisd_selection_epstein_nesbet_diexcorg 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_diexcp + Undocumented + + +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 + Undocumented + + +h_apply_cisd_selection_epstein_nesbet_sc2_diexcorg 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_diexcp + Undocumented + + +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 + Undocumented + + +h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexcorg 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_diexcp + Undocumented + + +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 + Undocumented + + +h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexcorg 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_diexcp + Undocumented + + +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. -`h_apply_cisd_selection_h_core_diexc `_ +h_apply_cisd_selection_h_core_diexc + Undocumented + + +h_apply_cisd_selection_h_core_diexcorg 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_h_core_monoexc `_ +h_apply_cisd_selection_h_core_diexcp + Undocumented + + +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 + Undocumented + + +h_apply_cisd_selection_moller_plesset_diexcorg 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_diexcp + Undocumented + + +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/README.rst b/plugins/DDCI_selected/README.rst index 59489e86..91e55b32 100644 --- a/plugins/DDCI_selected/README.rst +++ b/plugins/DDCI_selected/README.rst @@ -57,3 +57,74 @@ Needed Modules * `Selectors_full `_ * `Generators_CAS `_ +Needed Modules +============== +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +.. image:: tree_dependency.png + +* `Perturbation `_ +* `Selectors_full `_ +* `Generators_CAS `_ + +Documentation +============= +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +`ddci `_ + Undocumented + + +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 + Undocumented + + +h_apply_ddci_pt2_diexcorg + 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_diexcp + Undocumented + + +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 + 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_selection_diexc + Undocumented + + +h_apply_ddci_selection_diexcorg + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_ddci_selection_diexcp + Undocumented + + +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/.gitignore b/plugins/Full_CI/.gitignore new file mode 100644 index 00000000..a806bcbc --- /dev/null +++ b/plugins/Full_CI/.gitignore @@ -0,0 +1,32 @@ +# Automatically created by $QP_ROOT/scripts/module/module_handler.py +.ninja_deps +.ninja_log +AO_Basis +Bitmask +Determinants +Electrons +Ezfio_files +Generators_full +Hartree_Fock +IRPF90_man +IRPF90_temp +Integrals_Bielec +Integrals_Monoelec +MOGuess +MO_Basis +Makefile +Makefile.depend +Nuclei +Perturbation +Properties +Pseudo +Selectors_full +Utils +ezfio_interface.irp.f +full_ci +full_ci_no_skip +irpf90.make +irpf90_entities +tags +target_pt2 +var_pt2_ratio \ No newline at end of file diff --git a/plugins/Full_CI/README.rst b/plugins/Full_CI/README.rst index ccc1e9b6..08a0d1ea 100644 --- a/plugins/Full_CI/README.rst +++ b/plugins/Full_CI/README.rst @@ -23,209 +23,205 @@ Documentation .. by the `update_README.py` script. -`e_curve `_ - Undocumented - - `full_ci `_ 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. -`h_apply_fci_diexc `_ +h_apply_fci_diexc Undocumented -`h_apply_fci_diexcorg `_ +h_apply_fci_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_fci_diexcp `_ +h_apply_fci_diexcp Undocumented -`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 Undocumented -`h_apply_fci_mono_diexcorg `_ +h_apply_fci_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_fci_mono_diexcp `_ +h_apply_fci_mono_diexcp Undocumented -`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 Undocumented -`h_apply_fci_no_skip_diexcorg `_ +h_apply_fci_no_skip_diexcorg 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_diexcp `_ +h_apply_fci_no_skip_diexcp Undocumented -`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 Undocumented -`h_apply_fci_pt2_diexcorg `_ +h_apply_fci_pt2_diexcorg 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_diexcp `_ +h_apply_fci_pt2_diexcp Undocumented -`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 Undocumented -`h_apply_pt2_mono_delta_rho_diexcorg `_ +h_apply_pt2_mono_delta_rho_diexcorg 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_diexcp `_ +h_apply_pt2_mono_delta_rho_diexcp Undocumented -`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 Undocumented -`h_apply_pt2_mono_di_delta_rho_diexcorg `_ +h_apply_pt2_mono_di_delta_rho_diexcorg 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_diexcp `_ +h_apply_pt2_mono_di_delta_rho_diexcp Undocumented -`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 Undocumented -`h_apply_select_mono_delta_rho_diexcorg `_ +h_apply_select_mono_delta_rho_diexcorg 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_diexcp `_ +h_apply_select_mono_delta_rho_diexcp Undocumented -`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 Undocumented -`h_apply_select_mono_di_delta_rho_diexcorg `_ +h_apply_select_mono_di_delta_rho_diexcorg 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_diexcp `_ +h_apply_select_mono_di_delta_rho_diexcp Undocumented -`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/Hartree_Fock/.gitignore b/plugins/Hartree_Fock/.gitignore index 062e54f9..c44ada99 100644 --- a/plugins/Hartree_Fock/.gitignore +++ b/plugins/Hartree_Fock/.gitignore @@ -21,5 +21,4 @@ Utils ezfio_interface.irp.f irpf90.make irpf90_entities -simple_SCF tags \ No newline at end of file diff --git a/plugins/Hartree_Fock/README.rst b/plugins/Hartree_Fock/README.rst index 5ebd9bf7..ffe80c75 100644 --- a/plugins/Hartree_Fock/README.rst +++ b/plugins/Hartree_Fock/README.rst @@ -161,10 +161,6 @@ Documentation optional: mo_basis.mo_coef -`simple_scf `_ - Undocumented - - `thresh_scf `_ Threshold on the convergence of the Hartree Fock energy diff --git a/plugins/MP2/README.rst b/plugins/MP2/README.rst index 98d84eeb..062b48c9 100644 --- a/plugins/MP2/README.rst +++ b/plugins/MP2/README.rst @@ -40,3 +40,49 @@ Needed Modules * `Selectors_full `_ * `SingleRefMethod `_ +Needed Modules +============== +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +.. image:: tree_dependency.png + +* `Perturbation `_ +* `Selectors_full `_ +* `SingleRefMethod `_ + +Documentation +============= +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +h_apply_mp2 + 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_mp2_diexc + Undocumented + + +h_apply_mp2_diexcorg + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_mp2_diexcp + Undocumented + + +h_apply_mp2_monoexc + Generate all single excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +`mp2 `_ + Undocumented + diff --git a/plugins/MRCC_CASSD/tree_dependency.png b/plugins/MRCC_CASSD/tree_dependency.png new file mode 100644 index 00000000..480c38a8 Binary files /dev/null and b/plugins/MRCC_CASSD/tree_dependency.png differ diff --git a/plugins/MRCC_Utils/README.rst b/plugins/MRCC_Utils/README.rst index 3e14ba52..7db472a6 100644 --- a/plugins/MRCC_Utils/README.rst +++ b/plugins/MRCC_Utils/README.rst @@ -283,26 +283,26 @@ Documentation Undocumented -`h_apply_mrcc `_ +h_apply_mrcc Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_mrcc_diexc `_ +h_apply_mrcc_diexc Undocumented -`h_apply_mrcc_diexcorg `_ +h_apply_mrcc_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_mrcc_diexcp `_ +h_apply_mrcc_diexcp Undocumented -`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/Molden/README.rst b/plugins/Molden/README.rst index 71639cad..05a8d23a 100644 --- a/plugins/Molden/README.rst +++ b/plugins/Molden/README.rst @@ -38,3 +38,39 @@ Needed Modules * `MO_Basis `_ * `Utils `_ +Needed Modules +============== +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +.. image:: tree_dependency.png + +* `MO_Basis `_ +* `Utils `_ + +Documentation +============= +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +`print_mos `_ + Undocumented + + +`write_ao_basis `_ + Undocumented + + +`write_geometry `_ + Undocumented + + +`write_intro_gamess `_ + Undocumented + + +`write_mo_basis `_ + Undocumented + diff --git a/plugins/Perturbation/README.rst b/plugins/Perturbation/README.rst index 10456eaa..55f2077e 100644 --- a/plugins/Perturbation/README.rst +++ b/plugins/Perturbation/README.rst @@ -107,156 +107,92 @@ 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. -<<<<<<< HEAD -`perturb_buffer_by_mono_dipole_moment_z `_ -======= -`perturb_buffer_by_mono_dipole_moment_z `_ ->>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc +perturb_buffer_by_mono_dipole_moment_z Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply routine. -<<<<<<< HEAD -`perturb_buffer_by_mono_epstein_nesbet `_ -======= -`perturb_buffer_by_mono_epstein_nesbet `_ ->>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc +perturb_buffer_by_mono_epstein_nesbet Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine. -<<<<<<< HEAD -`perturb_buffer_by_mono_epstein_nesbet_2x2 `_ -======= -`perturb_buffer_by_mono_epstein_nesbet_2x2 `_ ->>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc +perturb_buffer_by_mono_epstein_nesbet_2x2 Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine. -<<<<<<< HEAD -`perturb_buffer_by_mono_epstein_nesbet_sc2 `_ -======= -`perturb_buffer_by_mono_epstein_nesbet_sc2 `_ ->>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc +perturb_buffer_by_mono_epstein_nesbet_sc2 Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply routine. -<<<<<<< HEAD -`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected `_ -======= -`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected `_ ->>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc +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. -<<<<<<< HEAD -`perturb_buffer_by_mono_epstein_nesbet_sc2_projected `_ -======= -`perturb_buffer_by_mono_epstein_nesbet_sc2_projected `_ ->>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc +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. -<<<<<<< HEAD -`perturb_buffer_by_mono_h_core `_ -======= -`perturb_buffer_by_mono_h_core `_ ->>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc +perturb_buffer_by_mono_h_core Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. -<<<<<<< HEAD -`perturb_buffer_by_mono_moller_plesset `_ -======= -`perturb_buffer_by_mono_moller_plesset `_ ->>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc +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. -<<<<<<< HEAD -`perturb_buffer_dipole_moment_z `_ -======= -`perturb_buffer_dipole_moment_z `_ ->>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc +perturb_buffer_dipole_moment_z Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply routine. -<<<<<<< HEAD -`perturb_buffer_epstein_nesbet `_ -======= -`perturb_buffer_epstein_nesbet `_ ->>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc +perturb_buffer_epstein_nesbet Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine. -<<<<<<< HEAD -`perturb_buffer_epstein_nesbet_2x2 `_ -======= -`perturb_buffer_epstein_nesbet_2x2 `_ ->>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc +perturb_buffer_epstein_nesbet_2x2 Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine. -<<<<<<< HEAD -`perturb_buffer_epstein_nesbet_sc2 `_ -======= -`perturb_buffer_epstein_nesbet_sc2 `_ ->>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc +perturb_buffer_epstein_nesbet_sc2 Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply routine. -<<<<<<< HEAD -`perturb_buffer_epstein_nesbet_sc2_no_projected `_ -======= -`perturb_buffer_epstein_nesbet_sc2_no_projected `_ ->>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc +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. -<<<<<<< HEAD -`perturb_buffer_epstein_nesbet_sc2_projected `_ -======= -`perturb_buffer_epstein_nesbet_sc2_projected `_ ->>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc +perturb_buffer_epstein_nesbet_sc2_projected Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply routine. -<<<<<<< HEAD -`perturb_buffer_h_core `_ -======= -`perturb_buffer_h_core `_ ->>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc +perturb_buffer_h_core Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. -<<<<<<< HEAD -`perturb_buffer_moller_plesset `_ -======= -`perturb_buffer_moller_plesset `_ ->>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc +perturb_buffer_moller_plesset Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine. diff --git a/plugins/QmcChem/.gitignore b/plugins/QmcChem/.gitignore index f2ee8201..608403d4 100644 --- a/plugins/QmcChem/.gitignore +++ b/plugins/QmcChem/.gitignore @@ -16,11 +16,9 @@ Makefile.depend Nuclei Pseudo Utils -e_curve_qmc ezfio_interface.irp.f irpf90.make irpf90_entities save_for_qmcchem tags -target_pt2_qmc -test \ No newline at end of file +target_pt2_qmc \ No newline at end of file diff --git a/plugins/QmcChem/README.rst b/plugins/QmcChem/README.rst index 916018d1..7e942878 100644 --- a/plugins/QmcChem/README.rst +++ b/plugins/QmcChem/README.rst @@ -70,7 +70,7 @@ Documentation Compute an energy when a threshold is applied -`e_curve `_ +`e_curve `_ Undocumented diff --git a/plugins/loc_cele/README.rst b/plugins/loc_cele/README.rst index c2bd983d..f6c6a7d7 100644 --- a/plugins/loc_cele/README.rst +++ b/plugins/loc_cele/README.rst @@ -20,3 +20,25 @@ Needed Modules * `MO_Basis `_ +Needed Modules +============== +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +.. image:: tree_dependency.png + +* `MO_Basis `_ + +Documentation +============= +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. + + +`loc_rasorb `_ + This program performs a localization of the active orbitals + of a CASSCF wavefunction, reading the orbitals from a RASORB + file of molcas. + id1=max is the number of MO in a given symmetry. + diff --git a/plugins/loc_cele/loc_cele.irp.f b/plugins/loc_cele/loc_cele.irp.f index 30624c1d..12f90b64 100644 --- a/plugins/loc_cele/loc_cele.irp.f +++ b/plugins/loc_cele/loc_cele.irp.f @@ -280,7 +280,7 @@ enddo !big loop over symmetry - 10 format (4E18.12) + 10 format (4E20.12) ! Now we copyt the newcmo into the mo_coef diff --git a/scripts/module/qp_update_readme.py b/scripts/module/qp_update_readme.py index d8768971..c131fc0f 100755 --- a/scripts/module/qp_update_readme.py +++ b/scripts/module/qp_update_readme.py @@ -44,7 +44,7 @@ def get_url(path_module_rel): elif is_module(path_module_rel): url = "http://github.com/LCPQ/quantum_package/tree/master/src" else: - print "{0} Is not a valide module nor plugin".format(path_module_rel) + print "{0} Is not a valid module nor plugin".format(path_module_rel) sys.exit(1) return os.path.join(url, path_module_rel) @@ -155,13 +155,18 @@ def update_documentation(d_readmen, root_module): l_doc = [] for irp in d_info[path]: - url = os.path.join(get_url(os.path.basename(path)), irp.file) doc = extract_doc(root_module, irp.provider) - l_doc += ["`{0} <{1}#L{2}>`_".format(irp.provider, url, irp.line), - doc, - ""] + if ".irp.f_shell_" in irp.file: + print irp.file + l_doc += ["{0}".format(irp.provider), + doc, + ""] + else: + l_doc += ["`{0} <{1}#L{2}>`_".format(irp.provider, url, irp.line), + doc, + ""] l_doc_section = [D_KEY["documentation"], '', "\n".join(l_doc)] @@ -196,8 +201,8 @@ if __name__ == '__main__': fetch_splitted_data(d_readme, l_module_readme) except IOError: print l_module_readme, "is not a module and/or", - print "have not a `README.rst` file inside" - print "Abort..." + print "has not a `README.rst` file inside" + print "Aborting..." sys.exit(1) update_needed(d_readme) diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index 2077c025..735a8d63 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -314,21 +314,7 @@ Documentation to repeat the excitations -<<<<<<< HEAD -`filter_connected_sorted_ab `_ - Filters out the determinants that are not connected by H - returns the array idx which contains the index of the - determinants in the array key1 that interact - via the H operator with key2. - idx(0) is the number of determinants that interact with key1 - .br - Determinants are taken from the psi_det_sorted_ab array - - `generate_all_alpha_beta_det_products `_ -======= -`generate_all_alpha_beta_det_products `_ ->>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc Create a wave function from all possible alpha x beta determinants @@ -891,13 +877,12 @@ Documentation Weights in the state-average calculation of the density matrix -<<<<<<< HEAD -`target_energy `_ - Energy that should be obtained when truncating the wave function (optional) -======= `tamiser `_ Undocumented ->>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc + + +`target_energy `_ + Energy that should be obtained when truncating the wave function (optional) `threshold_convergence_sc2 `_ diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index c2d6281e..e5726d91 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -195,95 +195,147 @@ Documentation .br -`output_ao_basis `_ +output_ao_basis Output file for AO_Basis -`output_bitmask `_ +output_bitmask Output file for Bitmask +output_cas_sd + Output file for CAS_SD + + +output_cid + Output file for CID + + +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_fcidump + Output file for FCIdump + + +output_full_ci Output file for Full_CI -`output_generators_full `_ +output_generators_cas + Output file for Generators_CAS + + +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_cassd `_ +output_molden + Output file for Molden + + +output_mp2 + Output file for MP2 + + +output_mrcc_cassd Output file for MRCC_CASSD -`output_mrcc_utils `_ +output_mrcc_utils Output file for MRCC_Utils -`output_nuclei `_ +output_nuclei Output file for Nuclei -`output_perturbation `_ +output_perturbation Output file for Perturbation -`output_properties `_ +output_properties Output file for Properties -`output_pseudo `_ +output_pseudo Output file for Pseudo -`output_psiref_cas `_ +output_psiref_cas Output file for Psiref_CAS -`output_psiref_utils `_ +output_psiref_utils Output file for Psiref_Utils -`output_selectors_full `_ +output_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