Shells in README
This commit is contained in:
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@ -118,101 +118,101 @@ Documentation
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Undocumented
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`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L537>`_
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h_apply_cas_sd
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_cas_sd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L3>`_
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h_apply_cas_sd_diexc
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Undocumented
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`h_apply_cas_sd_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L119>`_
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h_apply_cas_sd_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_cas_sd_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L96>`_
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h_apply_cas_sd_diexcp
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Undocumented
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`h_apply_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L387>`_
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h_apply_cas_sd_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L3175>`_
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h_apply_cas_sd_pt2
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2540>`_
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h_apply_cas_sd_pt2_diexc
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Undocumented
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`h_apply_cas_sd_pt2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2678>`_
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h_apply_cas_sd_pt2_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_cas_sd_pt2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2644>`_
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h_apply_cas_sd_pt2_diexcp
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Undocumented
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`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2987>`_
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h_apply_cas_sd_pt2_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2291>`_
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h_apply_cas_sd_selected
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_cas_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1620>`_
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h_apply_cas_sd_selected_diexc
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Undocumented
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`h_apply_cas_sd_selected_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1760>`_
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h_apply_cas_sd_selected_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_cas_sd_selected_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1725>`_
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h_apply_cas_sd_selected_diexcp
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Undocumented
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`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2089>`_
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h_apply_cas_sd_selected_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`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>`_
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h_apply_cas_sd_selected_no_skip
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`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>`_
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h_apply_cas_sd_selected_no_skip_diexc
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Undocumented
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`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>`_
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h_apply_cas_sd_selected_no_skip_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`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>`_
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h_apply_cas_sd_selected_no_skip_diexcp
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Undocumented
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`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>`_
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h_apply_cas_sd_selected_no_skip_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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@ -224,26 +224,26 @@ Documentation
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Undocumented
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`h_apply_cid <http://github.com/LCPQ/quantum_package/tree/master/plugins/CID/H_apply.irp.f_shell_8#L537>`_
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h_apply_cid
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_cid_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CID/H_apply.irp.f_shell_8#L3>`_
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h_apply_cid_diexc
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Undocumented
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`h_apply_cid_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CID/H_apply.irp.f_shell_8#L119>`_
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h_apply_cid_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_cid_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CID/H_apply.irp.f_shell_8#L96>`_
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h_apply_cid_diexcp
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Undocumented
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`h_apply_cid_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CID/H_apply.irp.f_shell_8#L387>`_
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h_apply_cid_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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@ -59,26 +59,26 @@ Documentation
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.. by the `update_README.py` script.
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`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L537>`_
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h_apply_cisd
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_cisd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L3>`_
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h_apply_cisd_diexc
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Undocumented
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`h_apply_cisd_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L119>`_
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h_apply_cisd_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_cisd_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L96>`_
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h_apply_cisd_diexcp
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Undocumented
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`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L387>`_
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h_apply_cisd_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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@ -92,101 +92,101 @@ Documentation
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Undocumented
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`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_8#L537>`_
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h_apply_cisd
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_cisd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_8#L3>`_
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h_apply_cisd_diexc
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Undocumented
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`h_apply_cisd_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_8#L119>`_
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h_apply_cisd_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_cisd_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_8#L96>`_
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h_apply_cisd_diexcp
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Undocumented
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`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_8#L387>`_
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h_apply_cisd_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L1562>`_
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h_apply_pt2
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L925>`_
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h_apply_pt2_diexc
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Undocumented
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`h_apply_pt2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L1063>`_
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h_apply_pt2_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_pt2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L1029>`_
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h_apply_pt2_diexcp
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Undocumented
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`h_apply_pt2_en_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L2409>`_
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h_apply_pt2_en_sc2
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`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>`_
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h_apply_pt2_en_sc2_diexc
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Undocumented
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`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>`_
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h_apply_pt2_en_sc2_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`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>`_
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h_apply_pt2_en_sc2_diexcp
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Undocumented
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`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>`_
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h_apply_pt2_en_sc2_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L1374>`_
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h_apply_pt2_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L676>`_
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h_apply_sc2_selected
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_sc2_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L3>`_
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h_apply_sc2_selected_diexc
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Undocumented
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`h_apply_sc2_selected_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L143>`_
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h_apply_sc2_selected_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_sc2_selected_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L108>`_
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h_apply_sc2_selected_diexcp
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Undocumented
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`h_apply_sc2_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L474>`_
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h_apply_sc2_selected_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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@ -196,26 +196,26 @@ Documentation
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.. by the `update_README.py` script.
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`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L537>`_
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h_apply_cisd
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_cisd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L3>`_
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h_apply_cisd_diexc
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Undocumented
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`h_apply_cisd_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L119>`_
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h_apply_cisd_diexcorg
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_cisd_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L96>`_
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h_apply_cisd_diexcp
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Undocumented
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`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L387>`_
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h_apply_cisd_monoexc
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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@ -225,226 +225,226 @@ Documentation
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Undocumented
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`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>`_
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h_apply_cisd_selection_delta_rho_one_point
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`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>`_
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h_apply_cisd_selection_delta_rho_one_point_diexc
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Undocumented
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|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
|
|
|||
|
|
@ -79,51 +79,51 @@ Documentation
|
|||
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
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
|
|
|||
|
|
@ -27,201 +27,201 @@ Documentation
|
|||
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
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
|
|
|||
|
|
@ -58,26 +58,26 @@ Documentation
|
|||
.. 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
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
|
|
|||
|
|
@ -283,26 +283,26 @@ Documentation
|
|||
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
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
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
|
||||
|
||||
|
||||
`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
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
|
|
|||
|
|
@ -107,92 +107,92 @@ Documentation
|
|||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
routine.
|
||||
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -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)
|
||||
|
|
|
|||
|
|
@ -195,31 +195,31 @@ Documentation
|
|||
.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_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_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_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_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_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_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
|
||||
|
||||
|
||||
|
|
@ -227,115 +227,115 @@ Documentation
|
|||
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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_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_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L681>`_
|
||||
output_utils
|
||||
Output file for Utils
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue