mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-31 08:33:40 +02:00
commit
4ff6f14c9f
@ -118,101 +118,101 @@ Documentation
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Undocumented
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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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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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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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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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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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particles.
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Assume N_int is already provided.
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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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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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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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particles.
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Assume N_int is already provided.
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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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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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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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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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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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particles.
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Assume N_int is already provided.
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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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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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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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particles.
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Assume N_int is already provided.
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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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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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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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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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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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particles.
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Assume N_int is already provided.
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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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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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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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particles.
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Assume N_int is already provided.
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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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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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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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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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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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particles.
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Assume N_int is already provided.
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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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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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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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particles.
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Assume N_int is already provided.
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Assume N_int is already provided.
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@ -203,3 +203,48 @@ Documentation
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particles.
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particles.
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Assume N_int is already provided.
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Assume N_int is already provided.
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
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* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod>`_
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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`cid <http://github.com/LCPQ/quantum_package/tree/master/plugins/CID/cid_lapack.irp.f#L1>`_
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Undocumented
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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
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Undocumented
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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
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Undocumented
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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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@ -59,18 +59,26 @@ Documentation
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.. by the `update_README.py` script.
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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#L414>`_
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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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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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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#L1>`_
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h_apply_cisd_diexc
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Undocumented
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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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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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particles.
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Assume N_int is already provided.
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Assume N_int is already provided.
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`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L269>`_
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h_apply_cisd_diexcp
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Undocumented
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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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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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particles.
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Assume N_int is already provided.
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Assume N_int is already provided.
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@ -72,3 +72,122 @@ Needed Modules
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|||||||
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* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_
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* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_
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||||||
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||||||
|
Needed Modules
|
||||||
|
==============
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||||||
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.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
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||||||
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.. image:: tree_dependency.png
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||||||
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* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected>`_
|
||||||
|
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
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|
||||||
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||||||
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`cisd_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/cisd_sc2_selection.irp.f#L1>`_
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Undocumented
|
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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
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Undocumented
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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
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Undocumented
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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
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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
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Undocumented
|
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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
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||||||
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Undocumented
|
||||||
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||||||
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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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||||||
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
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|
||||||
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|
||||||
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h_apply_pt2_en_sc2_diexc
|
||||||
|
Undocumented
|
||||||
|
|
||||||
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||||||
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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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||||||
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||||||
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|
h_apply_pt2_en_sc2_diexcp
|
||||||
|
Undocumented
|
||||||
|
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||||||
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h_apply_pt2_en_sc2_monoexc
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
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particles.
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||||||
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Assume N_int is already provided.
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||||||
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||||||
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h_apply_pt2_monoexc
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||||||
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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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||||||
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||||||
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h_apply_sc2_selected
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||||||
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Calls H_apply on the HF determinant and selects all connected single and double
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||||||
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
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|
||||||
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|
||||||
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h_apply_sc2_selected_diexc
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Undocumented
|
||||||
|
|
||||||
|
|
||||||
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h_apply_sc2_selected_diexcorg
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
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particles.
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||||||
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Assume N_int is already provided.
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||||||
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||||||
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h_apply_sc2_selected_diexcp
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Undocumented
|
||||||
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||||||
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||||||
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h_apply_sc2_selected_monoexc
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||||||
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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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||||||
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Assume N_int is already provided.
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||||||
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||||||
|
@ -196,22 +196,26 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
`cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/cisd_selection.irp.f#L1>`_
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h_apply_cisd
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Undocumented
|
|
||||||
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|
||||||
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|
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`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L414>`_
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|
||||||
Calls H_apply on the HF determinant and selects all connected single and double
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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.
|
||||||
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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#L1>`_
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h_apply_cisd_diexc
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Undocumented
|
||||||
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|
||||||
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|
||||||
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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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L269>`_
|
h_apply_cisd_diexcp
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
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.
|
||||||
@ -221,154 +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#L5931>`_
|
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#L5405>`_
|
h_apply_cisd_selection_delta_rho_one_point_diexc
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_cisd_selection_delta_rho_one_point_diexcorg
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5734>`_
|
h_apply_cisd_selection_delta_rho_one_point_diexcp
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_cisd_selection_delta_rho_one_point_monoexc
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
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#L5159>`_
|
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#L4633>`_
|
h_apply_cisd_selection_dipole_moment_z_diexc
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_cisd_selection_dipole_moment_z_diexcorg
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4962>`_
|
h_apply_cisd_selection_dipole_moment_z_diexcp
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_cisd_selection_dipole_moment_z_monoexc
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
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#L3615>`_
|
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#L4387>`_
|
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#L3861>`_
|
h_apply_cisd_selection_epstein_nesbet_2x2_diexc
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_cisd_selection_epstein_nesbet_2x2_diexcorg
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4190>`_
|
h_apply_cisd_selection_epstein_nesbet_2x2_diexcp
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_cisd_selection_epstein_nesbet_2x2_monoexc
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
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#L3089>`_
|
h_apply_cisd_selection_epstein_nesbet_diexc
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_cisd_selection_epstein_nesbet_diexcorg
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3418>`_
|
h_apply_cisd_selection_epstein_nesbet_diexcp
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_cisd_selection_epstein_nesbet_monoexc
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
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#L2843>`_
|
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#L2317>`_
|
h_apply_cisd_selection_epstein_nesbet_sc2_diexc
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_cisd_selection_epstein_nesbet_sc2_diexcorg
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2646>`_
|
h_apply_cisd_selection_epstein_nesbet_sc2_diexcp
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_cisd_selection_epstein_nesbet_sc2_monoexc
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
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#L2071>`_
|
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#L1545>`_
|
h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexcorg
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1874>`_
|
h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexcp
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
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#L1299>`_
|
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#L773>`_
|
h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexcorg
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1102>`_
|
h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexcp
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
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#L527>`_
|
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#L1>`_
|
h_apply_cisd_selection_h_core_diexc
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_cisd_selection_h_core_diexcorg
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L330>`_
|
h_apply_cisd_selection_h_core_diexcp
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_cisd_selection_h_core_monoexc
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
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#L6703>`_
|
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#L6177>`_
|
h_apply_cisd_selection_moller_plesset_diexc
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_cisd_selection_moller_plesset_diexcorg
|
||||||
Generate all double excitations of key_in using the bit masks of holes and
|
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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6506>`_
|
h_apply_cisd_selection_moller_plesset_diexcp
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_cisd_selection_moller_plesset_monoexc
|
||||||
Generate all single excitations of key_in using the bit masks of holes and
|
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.
|
||||||
|
@ -57,3 +57,74 @@ Needed Modules
|
|||||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||||
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_
|
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
|
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
|
||||||
|
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
|
||||||
|
* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS>`_
|
||||||
|
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
`ddci <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/ddci.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_ddci_pt2
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_ddci_pt2_diexc
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_ddci_pt2_diexcorg
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_ddci_pt2_diexcp
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_ddci_pt2_monoexc
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_ddci_selection
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_ddci_selection_diexc
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_ddci_selection_diexcorg
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_ddci_selection_diexcp
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_ddci_selection_monoexc
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
32
plugins/Full_CI/.gitignore
vendored
Normal file
32
plugins/Full_CI/.gitignore
vendored
Normal file
@ -0,0 +1,32 @@
|
|||||||
|
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
||||||
|
.ninja_deps
|
||||||
|
.ninja_log
|
||||||
|
AO_Basis
|
||||||
|
Bitmask
|
||||||
|
Determinants
|
||||||
|
Electrons
|
||||||
|
Ezfio_files
|
||||||
|
Generators_full
|
||||||
|
Hartree_Fock
|
||||||
|
IRPF90_man
|
||||||
|
IRPF90_temp
|
||||||
|
Integrals_Bielec
|
||||||
|
Integrals_Monoelec
|
||||||
|
MOGuess
|
||||||
|
MO_Basis
|
||||||
|
Makefile
|
||||||
|
Makefile.depend
|
||||||
|
Nuclei
|
||||||
|
Perturbation
|
||||||
|
Properties
|
||||||
|
Pseudo
|
||||||
|
Selectors_full
|
||||||
|
Utils
|
||||||
|
ezfio_interface.irp.f
|
||||||
|
full_ci
|
||||||
|
full_ci_no_skip
|
||||||
|
irpf90.make
|
||||||
|
irpf90_entities
|
||||||
|
tags
|
||||||
|
target_pt2
|
||||||
|
var_pt2_ratio
|
@ -23,209 +23,205 @@ Documentation
|
|||||||
.. by the `update_README.py` script.
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
`e_curve <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/e_curve.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/full_ci_no_skip.irp.f#L1>`_
|
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/full_ci_no_skip.irp.f#L1>`_
|
||||||
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.
|
||||||
|
1
plugins/Hartree_Fock/.gitignore
vendored
1
plugins/Hartree_Fock/.gitignore
vendored
@ -21,5 +21,4 @@ Utils
|
|||||||
ezfio_interface.irp.f
|
ezfio_interface.irp.f
|
||||||
irpf90.make
|
irpf90.make
|
||||||
irpf90_entities
|
irpf90_entities
|
||||||
simple_SCF
|
|
||||||
tags
|
tags
|
@ -161,10 +161,6 @@ Documentation
|
|||||||
optional: mo_basis.mo_coef
|
optional: mo_basis.mo_coef
|
||||||
|
|
||||||
|
|
||||||
`simple_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/simple_SCF.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L46>`_
|
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L46>`_
|
||||||
Threshold on the convergence of the Hartree Fock energy
|
Threshold on the convergence of the Hartree Fock energy
|
||||||
|
|
||||||
|
@ -40,3 +40,49 @@ Needed Modules
|
|||||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||||
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
|
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
|
||||||
|
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
|
||||||
|
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/plugins/SingleRefMethod>`_
|
||||||
|
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_mp2
|
||||||
|
Calls H_apply on the HF determinant and selects all connected single and double
|
||||||
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_mp2_diexc
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_mp2_diexcorg
|
||||||
|
Generate all double excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_mp2_diexcp
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
h_apply_mp2_monoexc
|
||||||
|
Generate all single excitations of key_in using the bit masks of holes and
|
||||||
|
particles.
|
||||||
|
Assume N_int is already provided.
|
||||||
|
|
||||||
|
|
||||||
|
`mp2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/mp2.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
BIN
plugins/MRCC_CASSD/tree_dependency.png
Normal file
BIN
plugins/MRCC_CASSD/tree_dependency.png
Normal file
Binary file not shown.
After Width: | Height: | Size: 127 KiB |
@ -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.
|
||||||
|
@ -38,3 +38,39 @@ Needed Modules
|
|||||||
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
|
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
|
||||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
|
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
|
||||||
|
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||||
|
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
`print_mos <http://github.com/LCPQ/quantum_package/tree/master/plugins/Molden/print_mo.irp.f#L1>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`write_ao_basis <http://github.com/LCPQ/quantum_package/tree/master/plugins/Molden/print_mo.irp.f#L63>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`write_geometry <http://github.com/LCPQ/quantum_package/tree/master/plugins/Molden/print_mo.irp.f#L45>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`write_intro_gamess <http://github.com/LCPQ/quantum_package/tree/master/plugins/Molden/print_mo.irp.f#L26>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
`write_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/plugins/Molden/print_mo.irp.f#L112>`_
|
||||||
|
Undocumented
|
||||||
|
|
||||||
|
@ -107,156 +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#L791>`_
|
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.
|
||||||
|
|
||||||
|
|
||||||
<<<<<<< HEAD
|
perturb_buffer_by_mono_dipole_moment_z
|
||||||
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
|
||||||
=======
|
|
||||||
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
|
||||||
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
|
||||||
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.
|
||||||
|
|
||||||
|
|
||||||
<<<<<<< HEAD
|
perturb_buffer_by_mono_epstein_nesbet
|
||||||
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
|
||||||
=======
|
|
||||||
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
|
||||||
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
|
||||||
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.
|
||||||
|
|
||||||
|
|
||||||
<<<<<<< HEAD
|
perturb_buffer_by_mono_epstein_nesbet_2x2
|
||||||
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
|
|
||||||
=======
|
|
||||||
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
|
||||||
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
|
||||||
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.
|
||||||
|
|
||||||
|
|
||||||
<<<<<<< HEAD
|
perturb_buffer_by_mono_epstein_nesbet_sc2
|
||||||
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
|
||||||
=======
|
|
||||||
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L791>`_
|
|
||||||
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
|
||||||
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.
|
||||||
|
|
||||||
|
|
||||||
<<<<<<< HEAD
|
perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected
|
||||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
|
||||||
=======
|
|
||||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
|
||||||
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
|
||||||
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.
|
||||||
|
|
||||||
|
|
||||||
<<<<<<< HEAD
|
perturb_buffer_by_mono_epstein_nesbet_sc2_projected
|
||||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L161>`_
|
|
||||||
=======
|
|
||||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
|
|
||||||
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
|
||||||
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.
|
||||||
|
|
||||||
|
|
||||||
<<<<<<< HEAD
|
perturb_buffer_by_mono_h_core
|
||||||
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
|
||||||
=======
|
|
||||||
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
|
||||||
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
|
||||||
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.
|
||||||
|
|
||||||
|
|
||||||
<<<<<<< HEAD
|
perturb_buffer_by_mono_moller_plesset
|
||||||
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
|
||||||
=======
|
|
||||||
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
|
||||||
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
|
||||||
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#L740>`_
|
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.
|
||||||
|
|
||||||
|
|
||||||
<<<<<<< HEAD
|
perturb_buffer_dipole_moment_z
|
||||||
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
|
||||||
=======
|
|
||||||
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
|
||||||
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
|
||||||
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.
|
||||||
|
|
||||||
|
|
||||||
<<<<<<< HEAD
|
perturb_buffer_epstein_nesbet
|
||||||
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
|
||||||
=======
|
|
||||||
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
|
||||||
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
|
||||||
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.
|
||||||
|
|
||||||
|
|
||||||
<<<<<<< HEAD
|
perturb_buffer_epstein_nesbet_2x2
|
||||||
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
|
|
||||||
=======
|
|
||||||
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
|
||||||
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
|
||||||
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.
|
||||||
|
|
||||||
|
|
||||||
<<<<<<< HEAD
|
perturb_buffer_epstein_nesbet_sc2
|
||||||
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
|
||||||
=======
|
|
||||||
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L740>`_
|
|
||||||
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
|
||||||
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.
|
||||||
|
|
||||||
|
|
||||||
<<<<<<< HEAD
|
perturb_buffer_epstein_nesbet_sc2_no_projected
|
||||||
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
|
||||||
=======
|
|
||||||
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
|
||||||
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
|
||||||
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.
|
||||||
|
|
||||||
|
|
||||||
<<<<<<< HEAD
|
perturb_buffer_epstein_nesbet_sc2_projected
|
||||||
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L110>`_
|
|
||||||
=======
|
|
||||||
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
|
|
||||||
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
|
||||||
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.
|
||||||
|
|
||||||
|
|
||||||
<<<<<<< HEAD
|
perturb_buffer_h_core
|
||||||
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
|
||||||
=======
|
|
||||||
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
|
||||||
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
|
||||||
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.
|
||||||
|
|
||||||
|
|
||||||
<<<<<<< HEAD
|
perturb_buffer_moller_plesset
|
||||||
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
|
||||||
=======
|
|
||||||
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
|
||||||
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
|
||||||
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.
|
||||||
|
|
||||||
|
4
plugins/QmcChem/.gitignore
vendored
4
plugins/QmcChem/.gitignore
vendored
@ -16,11 +16,9 @@ Makefile.depend
|
|||||||
Nuclei
|
Nuclei
|
||||||
Pseudo
|
Pseudo
|
||||||
Utils
|
Utils
|
||||||
e_curve_qmc
|
|
||||||
ezfio_interface.irp.f
|
ezfio_interface.irp.f
|
||||||
irpf90.make
|
irpf90.make
|
||||||
irpf90_entities
|
irpf90_entities
|
||||||
save_for_qmcchem
|
save_for_qmcchem
|
||||||
tags
|
tags
|
||||||
target_pt2_qmc
|
target_pt2_qmc
|
||||||
test
|
|
@ -70,7 +70,7 @@ Documentation
|
|||||||
Compute an energy when a threshold is applied
|
Compute an energy when a threshold is applied
|
||||||
|
|
||||||
|
|
||||||
`e_curve <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/test.irp.f#L1>`_
|
`e_curve <http://github.com/LCPQ/quantum_package/tree/master/plugins/QmcChem/target_pt2_qmc.irp.f#L1>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
|
|
||||||
|
@ -20,3 +20,25 @@ Needed Modules
|
|||||||
|
|
||||||
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
|
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
.. image:: tree_dependency.png
|
||||||
|
|
||||||
|
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
|
||||||
|
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
.. Do not edit this section It was auto-generated
|
||||||
|
.. by the `update_README.py` script.
|
||||||
|
|
||||||
|
|
||||||
|
`loc_rasorb <http://github.com/LCPQ/quantum_package/tree/master/plugins/loc_cele/loc_cele.irp.f#L1>`_
|
||||||
|
This program performs a localization of the active orbitals
|
||||||
|
of a CASSCF wavefunction, reading the orbitals from a RASORB
|
||||||
|
file of molcas.
|
||||||
|
id1=max is the number of MO in a given symmetry.
|
||||||
|
|
||||||
|
@ -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
|
||||||
|
@ -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)
|
||||||
|
@ -314,21 +314,7 @@ Documentation
|
|||||||
to repeat the excitations
|
to repeat the excitations
|
||||||
|
|
||||||
|
|
||||||
<<<<<<< HEAD
|
|
||||||
`filter_connected_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L101>`_
|
|
||||||
Filters out the determinants that are not connected by H
|
|
||||||
returns the array idx which contains the index of the
|
|
||||||
determinants in the array key1 that interact
|
|
||||||
via the H operator with key2.
|
|
||||||
idx(0) is the number of determinants that interact with key1
|
|
||||||
.br
|
|
||||||
Determinants are taken from the psi_det_sorted_ab array
|
|
||||||
|
|
||||||
|
|
||||||
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L500>`_
|
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L500>`_
|
||||||
=======
|
|
||||||
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L472>`_
|
|
||||||
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
|
||||||
Create a wave function from all possible alpha x beta determinants
|
Create a wave function from all possible alpha x beta determinants
|
||||||
|
|
||||||
|
|
||||||
@ -891,13 +877,12 @@ Documentation
|
|||||||
Weights in the state-average calculation of the density matrix
|
Weights in the state-average calculation of the density matrix
|
||||||
|
|
||||||
|
|
||||||
<<<<<<< HEAD
|
|
||||||
`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L160>`_
|
|
||||||
Energy that should be obtained when truncating the wave function (optional)
|
|
||||||
=======
|
|
||||||
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L91>`_
|
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L91>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
|
||||||
|
|
||||||
|
`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L160>`_
|
||||||
|
Energy that should be obtained when truncating the wave function (optional)
|
||||||
|
|
||||||
|
|
||||||
`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L18>`_
|
`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L18>`_
|
||||||
|
@ -195,95 +195,147 @@ 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
|
||||||
|
Output file for CAS_SD
|
||||||
|
|
||||||
|
|
||||||
|
output_cid
|
||||||
|
Output file for CID
|
||||||
|
|
||||||
|
|
||||||
|
output_cisd
|
||||||
|
Output file for CISD
|
||||||
|
|
||||||
|
|
||||||
|
output_cisd_sc2_selected
|
||||||
|
Output file for CISD_SC2_selected
|
||||||
|
|
||||||
|
|
||||||
|
output_cisd_selected
|
||||||
|
Output file for CISD_selected
|
||||||
|
|
||||||
|
|
||||||
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
|
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
|
||||||
Initial CPU and wall times when printing in the output files
|
Initial CPU and wall times when printing in the output files
|
||||||
|
|
||||||
|
|
||||||
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
|
output_ddci_selected
|
||||||
|
Output file for DDCI_selected
|
||||||
|
|
||||||
|
|
||||||
|
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#L61>`_
|
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#L81>`_
|
output_ezfio_files
|
||||||
Output file for Ezfio_files
|
Output file for Ezfio_files
|
||||||
|
|
||||||
|
|
||||||
`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
|
output_fcidump
|
||||||
|
Output file for FCIdump
|
||||||
|
|
||||||
|
|
||||||
|
output_full_ci
|
||||||
Output file for Full_CI
|
Output file for Full_CI
|
||||||
|
|
||||||
|
|
||||||
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
|
output_generators_cas
|
||||||
|
Output file for Generators_CAS
|
||||||
|
|
||||||
|
|
||||||
|
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#L141>`_
|
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#L161>`_
|
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#L181>`_
|
output_integrals_monoelec
|
||||||
Output file for Integrals_Monoelec
|
Output file for Integrals_Monoelec
|
||||||
|
|
||||||
|
|
||||||
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
output_loc_cele
|
||||||
|
Output file for loc_cele
|
||||||
|
|
||||||
|
|
||||||
|
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#L221>`_
|
output_moguess
|
||||||
Output file for MOGuess
|
Output file for MOGuess
|
||||||
|
|
||||||
|
|
||||||
`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
output_molden
|
||||||
|
Output file for Molden
|
||||||
|
|
||||||
|
|
||||||
|
output_mp2
|
||||||
|
Output file for MP2
|
||||||
|
|
||||||
|
|
||||||
|
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#L261>`_
|
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#L281>`_
|
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#L301>`_
|
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#L321>`_
|
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#L341>`_
|
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#L361>`_
|
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#L381>`_
|
output_psiref_utils
|
||||||
Output file for Psiref_Utils
|
Output file for Psiref_Utils
|
||||||
|
|
||||||
|
|
||||||
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
output_qmcchem
|
||||||
|
Output file for QmcChem
|
||||||
|
|
||||||
|
|
||||||
|
output_selectors_full
|
||||||
Output file for Selectors_full
|
Output file for Selectors_full
|
||||||
|
|
||||||
|
|
||||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
|
output_singlerefmethod
|
||||||
|
Output file for SingleRefMethod
|
||||||
|
|
||||||
|
|
||||||
|
output_utils
|
||||||
Output file for Utils
|
Output file for Utils
|
||||||
|
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user