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Anthony Scemama 2015-11-08 21:37:50 +01:00
parent 696dcafed8
commit 60a13efccd
13 changed files with 226 additions and 221 deletions
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40
plugins/CAS_SD/README.rst
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@ -118,101 +118,101 @@ Documentation
Undocumented Undocumented
`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L537>`_ h_apply_cas_sd
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cas_sd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L3>`_ h_apply_cas_sd_diexc
Undocumented Undocumented
`h_apply_cas_sd_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L119>`_ h_apply_cas_sd_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cas_sd_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L96>`_ h_apply_cas_sd_diexcp
Undocumented Undocumented
`h_apply_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L387>`_ h_apply_cas_sd_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L3175>`_ h_apply_cas_sd_pt2
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2540>`_ h_apply_cas_sd_pt2_diexc
Undocumented Undocumented
`h_apply_cas_sd_pt2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2678>`_ h_apply_cas_sd_pt2_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cas_sd_pt2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2644>`_ h_apply_cas_sd_pt2_diexcp
Undocumented Undocumented
`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2987>`_ h_apply_cas_sd_pt2_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2291>`_ h_apply_cas_sd_selected
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cas_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1620>`_ h_apply_cas_sd_selected_diexc
Undocumented Undocumented
`h_apply_cas_sd_selected_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1760>`_ h_apply_cas_sd_selected_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cas_sd_selected_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1725>`_ h_apply_cas_sd_selected_diexcp
Undocumented Undocumented
`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2089>`_ h_apply_cas_sd_selected_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cas_sd_selected_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1399>`_ h_apply_cas_sd_selected_no_skip
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cas_sd_selected_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L728>`_ h_apply_cas_sd_selected_no_skip_diexc
Undocumented Undocumented
`h_apply_cas_sd_selected_no_skip_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L868>`_ h_apply_cas_sd_selected_no_skip_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cas_sd_selected_no_skip_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L833>`_ h_apply_cas_sd_selected_no_skip_diexcp
Undocumented Undocumented
`h_apply_cas_sd_selected_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1197>`_ h_apply_cas_sd_selected_no_skip_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.

10
plugins/CID/README.rst
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@ -224,26 +224,26 @@ Documentation
Undocumented Undocumented
`h_apply_cid <http://github.com/LCPQ/quantum_package/tree/master/plugins/CID/H_apply.irp.f_shell_8#L537>`_ h_apply_cid
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cid_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CID/H_apply.irp.f_shell_8#L3>`_ h_apply_cid_diexc
Undocumented Undocumented
`h_apply_cid_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CID/H_apply.irp.f_shell_8#L119>`_ h_apply_cid_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cid_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CID/H_apply.irp.f_shell_8#L96>`_ h_apply_cid_diexcp
Undocumented Undocumented
`h_apply_cid_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CID/H_apply.irp.f_shell_8#L387>`_ h_apply_cid_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.

10
plugins/CISD/README.rst
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@ -59,26 +59,26 @@ Documentation
.. by the `update_README.py` script. .. by the `update_README.py` script.
`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L537>`_ h_apply_cisd
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L3>`_ h_apply_cisd_diexc
Undocumented Undocumented
`h_apply_cisd_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L119>`_ h_apply_cisd_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cisd_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L96>`_ h_apply_cisd_diexcp
Undocumented Undocumented
`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L387>`_ h_apply_cisd_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.

40
plugins/CISD_SC2_selected/README.rst
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@ -92,101 +92,101 @@ Documentation
Undocumented Undocumented
`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_8#L537>`_ h_apply_cisd
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_8#L3>`_ h_apply_cisd_diexc
Undocumented Undocumented
`h_apply_cisd_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_8#L119>`_ h_apply_cisd_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cisd_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_8#L96>`_ h_apply_cisd_diexcp
Undocumented Undocumented
`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_8#L387>`_ h_apply_cisd_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L1562>`_ h_apply_pt2
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L925>`_ h_apply_pt2_diexc
Undocumented Undocumented
`h_apply_pt2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L1063>`_ h_apply_pt2_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_pt2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L1029>`_ h_apply_pt2_diexcp
Undocumented Undocumented
`h_apply_pt2_en_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L2409>`_ h_apply_pt2_en_sc2
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_pt2_en_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L1772>`_ h_apply_pt2_en_sc2_diexc
Undocumented Undocumented
`h_apply_pt2_en_sc2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L1910>`_ h_apply_pt2_en_sc2_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_pt2_en_sc2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L1876>`_ h_apply_pt2_en_sc2_diexcp
Undocumented Undocumented
`h_apply_pt2_en_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L2221>`_ h_apply_pt2_en_sc2_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L1374>`_ h_apply_pt2_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L676>`_ h_apply_sc2_selected
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_sc2_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L3>`_ h_apply_sc2_selected_diexc
Undocumented Undocumented
`h_apply_sc2_selected_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L143>`_ h_apply_sc2_selected_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_sc2_selected_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L108>`_ h_apply_sc2_selected_diexcp
Undocumented Undocumented
`h_apply_sc2_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L474>`_ h_apply_sc2_selected_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.

100
plugins/CISD_selected/README.rst
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@ -196,26 +196,26 @@ Documentation
.. by the `update_README.py` script. .. by the `update_README.py` script.
`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L537>`_ h_apply_cisd
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L3>`_ h_apply_cisd_diexc
Undocumented Undocumented
`h_apply_cisd_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L119>`_ h_apply_cisd_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cisd_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L96>`_ h_apply_cisd_diexcp
Undocumented Undocumented
`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L387>`_ h_apply_cisd_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
@ -225,226 +225,226 @@ Documentation
Undocumented Undocumented
`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1594>`_ h_apply_cisd_selection_delta_rho_one_point
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L923>`_ h_apply_cisd_selection_delta_rho_one_point_diexc
Undocumented Undocumented
`h_apply_cisd_selection_delta_rho_one_point_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1063>`_ h_apply_cisd_selection_delta_rho_one_point_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cisd_selection_delta_rho_one_point_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1028>`_ h_apply_cisd_selection_delta_rho_one_point_diexcp
Undocumented Undocumented
`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1392>`_ h_apply_cisd_selection_delta_rho_one_point_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L674>`_ h_apply_cisd_selection_dipole_moment_z
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3>`_ h_apply_cisd_selection_dipole_moment_z_diexc
Undocumented Undocumented
`h_apply_cisd_selection_dipole_moment_z_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L143>`_ h_apply_cisd_selection_dipole_moment_z_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cisd_selection_dipole_moment_z_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L108>`_ h_apply_cisd_selection_dipole_moment_z_diexcp
Undocumented Undocumented
`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L472>`_ h_apply_cisd_selection_dipole_moment_z_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2514>`_ h_apply_cisd_selection_epstein_nesbet
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3434>`_ h_apply_cisd_selection_epstein_nesbet_2x2
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2763>`_ h_apply_cisd_selection_epstein_nesbet_2x2_diexc
Undocumented Undocumented
`h_apply_cisd_selection_epstein_nesbet_2x2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2903>`_ h_apply_cisd_selection_epstein_nesbet_2x2_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_2x2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2868>`_ h_apply_cisd_selection_epstein_nesbet_2x2_diexcp
Undocumented Undocumented
`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3232>`_ h_apply_cisd_selection_epstein_nesbet_2x2_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1843>`_ h_apply_cisd_selection_epstein_nesbet_diexc
Undocumented Undocumented
`h_apply_cisd_selection_epstein_nesbet_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1983>`_ h_apply_cisd_selection_epstein_nesbet_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1948>`_ h_apply_cisd_selection_epstein_nesbet_diexcp
Undocumented Undocumented
`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2312>`_ h_apply_cisd_selection_epstein_nesbet_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L8034>`_ h_apply_cisd_selection_epstein_nesbet_sc2
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L7363>`_ h_apply_cisd_selection_epstein_nesbet_sc2_diexc
Undocumented Undocumented
`h_apply_cisd_selection_epstein_nesbet_sc2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L7503>`_ h_apply_cisd_selection_epstein_nesbet_sc2_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_sc2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L7468>`_ h_apply_cisd_selection_epstein_nesbet_sc2_diexcp
Undocumented Undocumented
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L7832>`_ h_apply_cisd_selection_epstein_nesbet_sc2_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L7114>`_ h_apply_cisd_selection_epstein_nesbet_sc2_no_projected
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6443>`_ h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc
Undocumented Undocumented
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6583>`_ h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6548>`_ h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexcp
Undocumented Undocumented
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6912>`_ h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6194>`_ h_apply_cisd_selection_epstein_nesbet_sc2_projected
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5523>`_ h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc
Undocumented Undocumented
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5663>`_ h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5628>`_ h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexcp
Undocumented Undocumented
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5992>`_ h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4354>`_ h_apply_cisd_selection_h_core
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3683>`_ h_apply_cisd_selection_h_core_diexc
Undocumented Undocumented
`h_apply_cisd_selection_h_core_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3823>`_ h_apply_cisd_selection_h_core_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cisd_selection_h_core_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3788>`_ h_apply_cisd_selection_h_core_diexcp
Undocumented Undocumented
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4152>`_ h_apply_cisd_selection_h_core_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5274>`_ h_apply_cisd_selection_moller_plesset
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4603>`_ h_apply_cisd_selection_moller_plesset_diexc
Undocumented Undocumented
`h_apply_cisd_selection_moller_plesset_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4743>`_ h_apply_cisd_selection_moller_plesset_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_cisd_selection_moller_plesset_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4708>`_ h_apply_cisd_selection_moller_plesset_diexcp
Undocumented Undocumented
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5072>`_ h_apply_cisd_selection_moller_plesset_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.

20
plugins/DDCI_selected/README.rst
View File

@ -79,51 +79,51 @@ Documentation
Undocumented Undocumented
`h_apply_ddci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/H_apply.irp.f_shell_15#L1576>`_ h_apply_ddci_pt2
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_ddci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/H_apply.irp.f_shell_15#L932>`_ h_apply_ddci_pt2_diexc
Undocumented Undocumented
`h_apply_ddci_pt2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/H_apply.irp.f_shell_15#L1070>`_ h_apply_ddci_pt2_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_ddci_pt2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/H_apply.irp.f_shell_15#L1036>`_ h_apply_ddci_pt2_diexcp
Undocumented Undocumented
`h_apply_ddci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/H_apply.irp.f_shell_15#L1385>`_ h_apply_ddci_pt2_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_ddci_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/H_apply.irp.f_shell_15#L683>`_ h_apply_ddci_selection
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_ddci_selection_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/H_apply.irp.f_shell_15#L3>`_ h_apply_ddci_selection_diexc
Undocumented Undocumented
`h_apply_ddci_selection_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/H_apply.irp.f_shell_15#L143>`_ h_apply_ddci_selection_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_ddci_selection_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/H_apply.irp.f_shell_15#L108>`_ h_apply_ddci_selection_diexcp
Undocumented Undocumented
`h_apply_ddci_selection_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/H_apply.irp.f_shell_15#L478>`_ h_apply_ddci_selection_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.

80
plugins/Full_CI/README.rst
View File

@ -27,201 +27,201 @@ Documentation
Undocumented Undocumented
`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L674>`_ h_apply_fci
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_fci_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3>`_ h_apply_fci_diexc
Undocumented Undocumented
`h_apply_fci_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L143>`_ h_apply_fci_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_fci_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L108>`_ h_apply_fci_diexcp
Undocumented Undocumented
`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3333>`_ h_apply_fci_mono
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2660>`_ h_apply_fci_mono_diexc
Undocumented Undocumented
`h_apply_fci_mono_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2800>`_ h_apply_fci_mono_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_fci_mono_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2765>`_ h_apply_fci_mono_diexcp
Undocumented Undocumented
`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3129>`_ h_apply_fci_mono_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L472>`_ h_apply_fci_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2439>`_ h_apply_fci_no_skip
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1768>`_ h_apply_fci_no_skip_diexc
Undocumented Undocumented
`h_apply_fci_no_skip_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1908>`_ h_apply_fci_no_skip_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_fci_no_skip_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1873>`_ h_apply_fci_no_skip_diexcp
Undocumented Undocumented
`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2237>`_ h_apply_fci_no_skip_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1558>`_ h_apply_fci_pt2
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L923>`_ h_apply_fci_pt2_diexc
Undocumented Undocumented
`h_apply_fci_pt2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1061>`_ h_apply_fci_pt2_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_fci_pt2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1027>`_ h_apply_fci_pt2_diexcp
Undocumented Undocumented
`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1370>`_ h_apply_fci_pt2_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5141>`_ h_apply_pt2_mono_delta_rho
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4504>`_ h_apply_pt2_mono_delta_rho_diexc
Undocumented Undocumented
`h_apply_pt2_mono_delta_rho_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4642>`_ h_apply_pt2_mono_delta_rho_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_pt2_mono_delta_rho_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4608>`_ h_apply_pt2_mono_delta_rho_diexcp
Undocumented Undocumented
`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4951>`_ h_apply_pt2_mono_delta_rho_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6906>`_ h_apply_pt2_mono_di_delta_rho
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6271>`_ h_apply_pt2_mono_di_delta_rho_diexc
Undocumented Undocumented
`h_apply_pt2_mono_di_delta_rho_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6409>`_ h_apply_pt2_mono_di_delta_rho_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_pt2_mono_di_delta_rho_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6375>`_ h_apply_pt2_mono_di_delta_rho_diexcp
Undocumented Undocumented
`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6718>`_ h_apply_pt2_mono_di_delta_rho_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4255>`_ h_apply_select_mono_delta_rho
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3582>`_ h_apply_select_mono_delta_rho_diexc
Undocumented Undocumented
`h_apply_select_mono_delta_rho_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3722>`_ h_apply_select_mono_delta_rho_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_select_mono_delta_rho_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3687>`_ h_apply_select_mono_delta_rho_diexcp
Undocumented Undocumented
`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4051>`_ h_apply_select_mono_delta_rho_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6022>`_ h_apply_select_mono_di_delta_rho
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5351>`_ h_apply_select_mono_di_delta_rho_diexc
Undocumented Undocumented
`h_apply_select_mono_di_delta_rho_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5491>`_ h_apply_select_mono_di_delta_rho_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_select_mono_di_delta_rho_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5456>`_ h_apply_select_mono_di_delta_rho_diexcp
Undocumented Undocumented
`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5820>`_ h_apply_select_mono_di_delta_rho_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.

10
plugins/MP2/README.rst
View File

@ -58,26 +58,26 @@ Documentation
.. by the `update_README.py` script. .. by the `update_README.py` script.
`h_apply_mp2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/H_apply.irp.f_shell_9#L638>`_ h_apply_mp2
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_mp2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/H_apply.irp.f_shell_9#L3>`_ h_apply_mp2_diexc
Undocumented Undocumented
`h_apply_mp2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/H_apply.irp.f_shell_9#L141>`_ h_apply_mp2_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_mp2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/H_apply.irp.f_shell_9#L107>`_ h_apply_mp2_diexcp
Undocumented Undocumented
`h_apply_mp2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/H_apply.irp.f_shell_9#L450>`_ h_apply_mp2_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.

10
plugins/MRCC_Utils/README.rst
View File

@ -283,26 +283,26 @@ Documentation
Undocumented Undocumented
`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L553>`_ h_apply_mrcc
Calls H_apply on the HF determinant and selects all connected single and double 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. excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
`h_apply_mrcc_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L3>`_ h_apply_mrcc_diexc
Undocumented Undocumented
`h_apply_mrcc_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L127>`_ h_apply_mrcc_diexcorg
Generate all double excitations of key_in using the bit masks of holes and Generate all double excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.
`h_apply_mrcc_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L100>`_ h_apply_mrcc_diexcp
Undocumented Undocumented
`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L399>`_ h_apply_mrcc_monoexc
Generate all single excitations of key_in using the bit masks of holes and Generate all single excitations of key_in using the bit masks of holes and
particles. particles.
Assume N_int is already provided. Assume N_int is already provided.

36
plugins/Perturbation/README.rst
View File

@ -107,92 +107,92 @@ Documentation
Undocumented Undocumented
`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L161>`_ perturb_buffer_by_mono_delta_rho_one_point
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
routine. routine.
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_ perturb_buffer_by_mono_dipole_moment_z
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
routine. routine.
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_ perturb_buffer_by_mono_epstein_nesbet
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
routine. routine.
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_ perturb_buffer_by_mono_epstein_nesbet_2x2
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
routine. routine.
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_ perturb_buffer_by_mono_epstein_nesbet_sc2
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
routine. routine.
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L791>`_ 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 Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
routine. routine.
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_ perturb_buffer_by_mono_epstein_nesbet_sc2_projected
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
routine. routine.
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_ perturb_buffer_by_mono_h_core
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
routine. routine.
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_ perturb_buffer_by_mono_moller_plesset
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
routine. routine.
`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L110>`_ perturb_buffer_delta_rho_one_point
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
routine. routine.
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_ perturb_buffer_dipole_moment_z
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
routine. routine.
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_ perturb_buffer_epstein_nesbet
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
routine. routine.
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_ perturb_buffer_epstein_nesbet_2x2
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
routine. routine.
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_ perturb_buffer_epstein_nesbet_sc2
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
routine. routine.
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L740>`_ perturb_buffer_epstein_nesbet_sc2_no_projected
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
routine. routine.
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_ perturb_buffer_epstein_nesbet_sc2_projected
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
routine. routine.
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_ perturb_buffer_h_core
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
routine. routine.
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_ perturb_buffer_moller_plesset
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
routine. routine.

2
plugins/loc_cele/loc_cele.irp.f
View File

@ -280,7 +280,7 @@
enddo !big loop over symmetry enddo !big loop over symmetry
10 format (4E18.12) 10 format (4E20.12)
! Now we copyt the newcmo into the mo_coef ! Now we copyt the newcmo into the mo_coef

19
scripts/module/qp_update_readme.py
View File

@ -44,7 +44,7 @@ def get_url(path_module_rel):
elif is_module(path_module_rel): elif is_module(path_module_rel):
url = "http://github.com/LCPQ/quantum_package/tree/master/src" url = "http://github.com/LCPQ/quantum_package/tree/master/src"
else: 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) sys.exit(1)
return os.path.join(url, path_module_rel) return os.path.join(url, path_module_rel)
@ -155,13 +155,18 @@ def update_documentation(d_readmen, root_module):
l_doc = [] l_doc = []
for irp in d_info[path]: for irp in d_info[path]:
url = os.path.join(get_url(os.path.basename(path)), irp.file) url = os.path.join(get_url(os.path.basename(path)), irp.file)
doc = extract_doc(root_module, irp.provider) doc = extract_doc(root_module, irp.provider)
l_doc += ["`{0} <{1}#L{2}>`_".format(irp.provider, url, irp.line), if ".irp.f_shell_" in irp.file:
doc, 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"], '', l_doc_section = [D_KEY["documentation"], '',
"\n".join(l_doc)] "\n".join(l_doc)]
@ -196,8 +201,8 @@ if __name__ == '__main__':
fetch_splitted_data(d_readme, l_module_readme) fetch_splitted_data(d_readme, l_module_readme)
except IOError: except IOError:
print l_module_readme, "is not a module and/or", print l_module_readme, "is not a module and/or",
print "have not a `README.rst` file inside" print "has not a `README.rst` file inside"
print "Abort..." print "Aborting..."
sys.exit(1) sys.exit(1)
update_needed(d_readme) update_needed(d_readme)

70
src/Ezfio_files/README.rst
View File

@ -195,31 +195,31 @@ Documentation
.br .br
`output_ao_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L1>`_ output_ao_basis
Output file for AO_Basis Output file for AO_Basis
`output_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L21>`_ output_bitmask
Output file for Bitmask Output file for Bitmask
`output_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_ output_cas_sd
Output file for CAS_SD Output file for CAS_SD
`output_cid <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_ output_cid
Output file for CID Output file for CID
`output_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_ output_cisd
Output file for CISD Output file for CISD
`output_cisd_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_ output_cisd_sc2_selected
Output file for CISD_SC2_selected Output file for CISD_SC2_selected
`output_cisd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_ output_cisd_selected
Output file for CISD_selected Output file for CISD_selected
@ -227,115 +227,115 @@ Documentation
Initial CPU and wall times when printing in the output files Initial CPU and wall times when printing in the output files
`output_ddci_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_ output_ddci_selected
Output file for DDCI_selected Output file for DDCI_selected
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_ output_determinants
Output file for Determinants Output file for Determinants
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_ output_electrons
Output file for Electrons Output file for Electrons
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_ output_ezfio_files
Output file for Ezfio_files Output file for Ezfio_files
`output_fcidump <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_ output_fcidump
Output file for FCIdump Output file for FCIdump
`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_ output_full_ci
Output file for Full_CI Output file for Full_CI
`output_generators_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_ output_generators_cas
Output file for Generators_CAS Output file for Generators_CAS
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_ output_generators_full
Output file for Generators_full Output file for Generators_full
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_ output_hartree_fock
Output file for Hartree_Fock Output file for Hartree_Fock
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_ output_integrals_bielec
Output file for Integrals_Bielec Output file for Integrals_Bielec
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_ output_integrals_monoelec
Output file for Integrals_Monoelec Output file for Integrals_Monoelec
`output_loc_cele <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_ output_loc_cele
Output file for loc_cele Output file for loc_cele
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_ output_mo_basis
Output file for MO_Basis Output file for MO_Basis
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_ output_moguess
Output file for MOGuess Output file for MOGuess
`output_molden <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_ output_molden
Output file for Molden Output file for Molden
`output_mp2 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_ output_mp2
Output file for MP2 Output file for MP2
`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_ output_mrcc_cassd
Output file for MRCC_CASSD Output file for MRCC_CASSD
`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L481>`_ output_mrcc_utils
Output file for MRCC_Utils Output file for MRCC_Utils
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L501>`_ output_nuclei
Output file for Nuclei Output file for Nuclei
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L521>`_ output_perturbation
Output file for Perturbation Output file for Perturbation
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L541>`_ output_properties
Output file for Properties Output file for Properties
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L561>`_ output_pseudo
Output file for Pseudo Output file for Pseudo
`output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L581>`_ output_psiref_cas
Output file for Psiref_CAS Output file for Psiref_CAS
`output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L601>`_ output_psiref_utils
Output file for Psiref_Utils Output file for Psiref_Utils
`output_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L621>`_ output_qmcchem
Output file for QmcChem Output file for QmcChem
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L641>`_ output_selectors_full
Output file for Selectors_full Output file for Selectors_full
`output_singlerefmethod <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L661>`_ output_singlerefmethod
Output file for SingleRefMethod Output file for SingleRefMethod
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L681>`_ output_utils
Output file for Utils Output file for Utils