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 ea45387a..3dd5ae24 100644 --- a/plugins/CID/README.rst +++ b/plugins/CID/README.rst @@ -224,26 +224,26 @@ Documentation Undocumented -`h_apply_cid `_ +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 `_ +h_apply_cid_diexc Undocumented -`h_apply_cid_diexcorg `_ +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 `_ +h_apply_cid_diexcp Undocumented -`h_apply_cid_monoexc `_ +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 ea17b331..af772201 100644 --- a/plugins/CISD/README.rst +++ b/plugins/CISD/README.rst @@ -59,26 +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 `_ +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 `_ +h_apply_cisd_diexcp Undocumented -`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. diff --git a/plugins/CISD_SC2_selected/README.rst b/plugins/CISD_SC2_selected/README.rst index 0a9138bc..6b7aba83 100644 --- a/plugins/CISD_SC2_selected/README.rst +++ b/plugins/CISD_SC2_selected/README.rst @@ -92,101 +92,101 @@ Documentation 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 `_ +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 `_ +h_apply_cisd_diexcp Undocumented -`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. -`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 Undocumented -`h_apply_pt2_diexcorg `_ +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 `_ +h_apply_pt2_diexcp Undocumented -`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 Undocumented -`h_apply_pt2_en_sc2_diexcorg `_ +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 `_ +h_apply_pt2_en_sc2_diexcp Undocumented -`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. -`h_apply_sc2_selected_diexc `_ +h_apply_sc2_selected_diexc Undocumented -`h_apply_sc2_selected_diexcorg `_ +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 `_ +h_apply_sc2_selected_diexcp Undocumented -`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/README.rst b/plugins/CISD_selected/README.rst index b07411df..dfc4c406 100644 --- a/plugins/CISD_selected/README.rst +++ b/plugins/CISD_selected/README.rst @@ -196,26 +196,26 @@ 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 `_ +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 `_ +h_apply_cisd_diexcp Undocumented -`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. @@ -225,226 +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 `_ +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_diexcp `_ +h_apply_cisd_selection_delta_rho_one_point_diexcp Undocumented -`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 Undocumented -`h_apply_cisd_selection_dipole_moment_z_diexcorg `_ +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_diexcp `_ +h_apply_cisd_selection_dipole_moment_z_diexcp Undocumented -`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 Undocumented -`h_apply_cisd_selection_epstein_nesbet_2x2_diexcorg `_ +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_diexcp `_ +h_apply_cisd_selection_epstein_nesbet_2x2_diexcp Undocumented -`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 Undocumented -`h_apply_cisd_selection_epstein_nesbet_diexcorg `_ +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_diexcp `_ +h_apply_cisd_selection_epstein_nesbet_diexcp Undocumented -`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 Undocumented -`h_apply_cisd_selection_epstein_nesbet_sc2_diexcorg `_ +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_diexcp `_ +h_apply_cisd_selection_epstein_nesbet_sc2_diexcp Undocumented -`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 Undocumented -`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexcorg `_ +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_diexcp `_ +h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexcp Undocumented -`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 Undocumented -`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexcorg `_ +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_diexcp `_ +h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexcp Undocumented -`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. -`h_apply_cisd_selection_h_core_diexc `_ +h_apply_cisd_selection_h_core_diexc Undocumented -`h_apply_cisd_selection_h_core_diexcorg `_ +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_diexcp `_ +h_apply_cisd_selection_h_core_diexcp Undocumented -`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 Undocumented -`h_apply_cisd_selection_moller_plesset_diexcorg `_ +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_diexcp `_ +h_apply_cisd_selection_moller_plesset_diexcp Undocumented -`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/README.rst b/plugins/DDCI_selected/README.rst index 3b827108..91e55b32 100644 --- a/plugins/DDCI_selected/README.rst +++ b/plugins/DDCI_selected/README.rst @@ -79,51 +79,51 @@ Documentation 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 Undocumented -`h_apply_ddci_pt2_diexcorg `_ +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 `_ +h_apply_ddci_pt2_diexcp Undocumented -`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. -`h_apply_ddci_selection_diexc `_ +h_apply_ddci_selection_diexc Undocumented -`h_apply_ddci_selection_diexcorg `_ +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 `_ +h_apply_ddci_selection_diexcp Undocumented -`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 949f97c5..08a0d1ea 100644 --- a/plugins/Full_CI/README.rst +++ b/plugins/Full_CI/README.rst @@ -27,201 +27,201 @@ 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. -`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/MP2/README.rst b/plugins/MP2/README.rst index cddb64ae..062b48c9 100644 --- a/plugins/MP2/README.rst +++ b/plugins/MP2/README.rst @@ -58,26 +58,26 @@ Documentation .. by the `update_README.py` script. -`h_apply_mp2 `_ +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 `_ +h_apply_mp2_diexc Undocumented -`h_apply_mp2_diexcorg `_ +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 `_ +h_apply_mp2_diexcp Undocumented -`h_apply_mp2_monoexc `_ +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. 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/Perturbation/README.rst b/plugins/Perturbation/README.rst index 507e843c..55f2077e 100644 --- a/plugins/Perturbation/README.rst +++ b/plugins/Perturbation/README.rst @@ -107,92 +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. -`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. -`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. -`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. -`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/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/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index c5213c70..e5726d91 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -195,31 +195,31 @@ 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_cas_sd Output file for CAS_SD -`output_cid `_ +output_cid Output file for CID -`output_cisd `_ +output_cisd Output file for CISD -`output_cisd_sc2_selected `_ +output_cisd_sc2_selected Output file for CISD_SC2_selected -`output_cisd_selected `_ +output_cisd_selected Output file for CISD_selected @@ -227,115 +227,115 @@ Documentation Initial CPU and wall times when printing in the output files -`output_ddci_selected `_ +output_ddci_selected Output file for DDCI_selected -`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_fcidump `_ +output_fcidump Output file for FCIdump -`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_loc_cele `_ +output_loc_cele Output file for loc_cele -`output_mo_basis `_ +output_mo_basis Output file for MO_Basis -`output_moguess `_ +output_moguess Output file for MOGuess -`output_molden `_ +output_molden Output file for Molden -`output_mp2 `_ +output_mp2 Output file for MP2 -`output_mrcc_cassd `_ +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_qmcchem `_ +output_qmcchem Output file for QmcChem -`output_selectors_full `_ +output_selectors_full Output file for Selectors_full -`output_singlerefmethod `_ +output_singlerefmethod Output file for SingleRefMethod -`output_utils `_ +output_utils Output file for Utils