diff --git a/plugins/CID/README.rst b/plugins/CID/README.rst index 385ef092..ea45387a 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..ea17b331 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..0a9138bc 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..b07411df 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..3b827108 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..949f97c5 100644 --- a/plugins/Full_CI/README.rst +++ b/plugins/Full_CI/README.rst @@ -23,10 +23,6 @@ Documentation .. by the `update_README.py` script. -`e_curve `_ - Undocumented - - `full_ci `_ Undocumented 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..cddb64ae 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/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..507e843c 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/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..c5213c70 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -203,87 +203,139 @@ Documentation 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