Update readme
This commit is contained in:
parent
66165ac2b1
commit
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@ -203,3 +203,48 @@ Documentation
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particles.
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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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CID/H_apply.irp.f_shell_8#L537>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_cid_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CID/H_apply.irp.f_shell_8#L3>`_
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Undocumented
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`h_apply_cid_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CID/H_apply.irp.f_shell_8#L119>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_cid_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CID/H_apply.irp.f_shell_8#L96>`_
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Undocumented
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`h_apply_cid_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CID/H_apply.irp.f_shell_8#L387>`_
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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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`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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L537>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_cisd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L1>`_
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`h_apply_cisd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L3>`_
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Undocumented
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`h_apply_cisd_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L119>`_
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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_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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L96>`_
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Undocumented
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`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD/H_apply.irp.f_shell_8#L387>`_
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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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@ -72,3 +72,122 @@ Needed Modules
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* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected>`_
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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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* `CISD_selected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected>`_
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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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`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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_8#L537>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_cisd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_8#L3>`_
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Undocumented
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`h_apply_cisd_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_8#L119>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_cisd_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_8#L96>`_
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Undocumented
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`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_8#L387>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L1562>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L925>`_
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Undocumented
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`h_apply_pt2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L1063>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_pt2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L1029>`_
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Undocumented
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`h_apply_pt2_en_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L2409>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_pt2_en_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L1772>`_
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Undocumented
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`h_apply_pt2_en_sc2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L1910>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_pt2_en_sc2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L1876>`_
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Undocumented
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`h_apply_pt2_en_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L2221>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L1374>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L676>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_sc2_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L3>`_
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Undocumented
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`h_apply_sc2_selected_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L143>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_sc2_selected_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L108>`_
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Undocumented
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`h_apply_sc2_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_SC2_selected/H_apply.irp.f_shell_17#L474>`_
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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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@ -196,22 +196,26 @@ Documentation
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|||
.. by the `update_README.py` script.
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||||
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||||
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`cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/cisd_selection.irp.f#L1>`_
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Undocumented
|
||||
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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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`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L537>`_
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||||
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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||||
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||||
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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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L3>`_
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||||
Undocumented
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||||
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||||
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||||
`h_apply_cisd_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L119>`_
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||||
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_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L269>`_
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`h_apply_cisd_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L96>`_
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Undocumented
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`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_8#L387>`_
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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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@ -221,154 +225,226 @@ Documentation
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|||
Undocumented
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`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5931>`_
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`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1594>`_
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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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||||
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`h_apply_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5405>`_
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||||
`h_apply_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L923>`_
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Undocumented
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||||
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`h_apply_cisd_selection_delta_rho_one_point_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1063>`_
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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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`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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1028>`_
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||||
Undocumented
|
||||
|
||||
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||||
`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1392>`_
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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_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5159>`_
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||||
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L674>`_
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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.
|
||||
|
||||
|
||||
`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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd_selection_dipole_moment_z_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L143>`_
|
||||
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.
|
||||
|
||||
|
||||
`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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L108>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L472>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
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||||
Assume N_int is already provided.
|
||||
|
||||
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||||
`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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2514>`_
|
||||
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.
|
||||
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||||
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||||
`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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3434>`_
|
||||
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.
|
||||
|
||||
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||||
`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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2763>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_2x2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2903>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2868>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3232>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3089>`_
|
||||
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1843>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1983>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_monoexc <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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1948>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2312>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2843>`_
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L8034>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2317>`_
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L7363>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L7503>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L7468>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L7832>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L2071>`_
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L7114>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1545>`_
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6443>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6583>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6548>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6912>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1299>`_
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6194>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L773>`_
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5523>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5663>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5628>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5992>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L527>`_
|
||||
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4354>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L1>`_
|
||||
`h_apply_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3683>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd_selection_h_core_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3823>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_h_core_monoexc <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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L3788>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4152>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6703>`_
|
||||
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5274>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L6177>`_
|
||||
`h_apply_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4603>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd_selection_moller_plesset_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4743>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_moller_plesset_monoexc <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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L4708>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CISD_selected/H_apply.irp.f_shell_10#L5072>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
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>`_
|
||||
* `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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/H_apply.irp.f_shell_15#L1576>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_ddci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/H_apply.irp.f_shell_15#L932>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_ddci_pt2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/H_apply.irp.f_shell_15#L1070>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_ddci_pt2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/H_apply.irp.f_shell_15#L1036>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_ddci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/H_apply.irp.f_shell_15#L1385>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_ddci_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/H_apply.irp.f_shell_15#L683>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_ddci_selection_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/H_apply.irp.f_shell_15#L3>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_ddci_selection_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/H_apply.irp.f_shell_15#L143>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_ddci_selection_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/H_apply.irp.f_shell_15#L108>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_ddci_selection_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/DDCI_selected/H_apply.irp.f_shell_15#L478>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
@ -23,10 +23,6 @@ Documentation
|
|||
.. 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>`_
|
||||
Undocumented
|
||||
|
||||
|
|
|
|||
|
|
@ -21,5 +21,4 @@ Utils
|
|||
ezfio_interface.irp.f
|
||||
irpf90.make
|
||||
irpf90_entities
|
||||
simple_SCF
|
||||
tags
|
||||
|
|
@ -161,10 +161,6 @@ Documentation
|
|||
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>`_
|
||||
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>`_
|
||||
* `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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/H_apply.irp.f_shell_9#L638>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_mp2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/H_apply.irp.f_shell_9#L3>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_mp2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/H_apply.irp.f_shell_9#L141>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_mp2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/H_apply.irp.f_shell_9#L107>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_mp2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/H_apply.irp.f_shell_9#L450>`_
|
||||
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
|
||||
|
||||
|
|
|
|||
Binary file not shown.
|
After Width: | Height: | Size: 127 KiB |
|
|
@ -38,3 +38,39 @@ Needed Modules
|
|||
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
|
||||
* `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
|
||||
|
||||
|
||||
`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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L161>`_
|
||||
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
<<<<<<< HEAD
|
||||
`perturb_buffer_by_mono_dipole_moment_z <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
|
||||
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
<<<<<<< HEAD
|
||||
`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
|
||||
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
||||
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
<<<<<<< HEAD
|
||||
`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
|
||||
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
<<<<<<< HEAD
|
||||
`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
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
<<<<<<< HEAD
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <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
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L791>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
<<<<<<< HEAD
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <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
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
<<<<<<< HEAD
|
||||
`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
|
||||
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
<<<<<<< HEAD
|
||||
`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
|
||||
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
|
||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L740>`_
|
||||
`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L110>`_
|
||||
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
<<<<<<< HEAD
|
||||
`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
|
||||
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
<<<<<<< HEAD
|
||||
`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
|
||||
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
||||
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
<<<<<<< HEAD
|
||||
`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
|
||||
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
<<<<<<< HEAD
|
||||
`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
|
||||
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
<<<<<<< HEAD
|
||||
`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
|
||||
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L740>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
<<<<<<< HEAD
|
||||
`perturb_buffer_epstein_nesbet_sc2_projected <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
|
||||
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
<<<<<<< HEAD
|
||||
`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
|
||||
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
<<<<<<< HEAD
|
||||
`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
|
||||
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
|
||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
|
|
|||
|
|
@ -16,11 +16,9 @@ Makefile.depend
|
|||
Nuclei
|
||||
Pseudo
|
||||
Utils
|
||||
e_curve_qmc
|
||||
ezfio_interface.irp.f
|
||||
irpf90.make
|
||||
irpf90_entities
|
||||
save_for_qmcchem
|
||||
tags
|
||||
target_pt2_qmc
|
||||
test
|
||||
target_pt2_qmc
|
||||
|
|
@ -70,7 +70,7 @@ Documentation
|
|||
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
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -20,3 +20,25 @@ Needed Modules
|
|||
|
||||
* `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.
|
||||
|
||||
|
|
|
|||
|
|
@ -314,21 +314,7 @@ Documentation
|
|||
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#L472>`_
|
||||
>>>>>>> 2d3ba8003b05cb406674cc93a9bfc917d94db7fc
|
||||
Create a wave function from all possible alpha x beta determinants
|
||||
|
||||
|
||||
|
|
@ -891,13 +877,12 @@ Documentation
|
|||
Weights in the state-average calculation of the density matrix
|
||||
|
||||
|
||||
<<<<<<< HEAD
|
||||
`target_energy <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>`_
|
||||
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>`_
|
||||
|
|
|
|||
|
|
@ -203,87 +203,139 @@ Documentation
|
|||
Output file for Bitmask
|
||||
|
||||
|
||||
`output_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
|
||||
Output file for CAS_SD
|
||||
|
||||
|
||||
`output_cid <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
||||
Output file for CID
|
||||
|
||||
|
||||
`output_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
|
||||
Output file for CISD
|
||||
|
||||
|
||||
`output_cisd_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
|
||||
Output file for CISD_SC2_selected
|
||||
|
||||
|
||||
`output_cisd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
|
||||
Output file for CISD_selected
|
||||
|
||||
|
||||
`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
|
||||
|
||||
|
||||
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
|
||||
`output_ddci_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
|
||||
Output file for DDCI_selected
|
||||
|
||||
|
||||
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
|
||||
Output file for Determinants
|
||||
|
||||
|
||||
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
||||
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
|
||||
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 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
||||
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 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
|
||||
Output file for FCIdump
|
||||
|
||||
|
||||
`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
||||
Output 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
|
||||
Output file for Generators_CAS
|
||||
|
||||
|
||||
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
|
||||
Output 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
|
||||
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 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
|
||||
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 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
|
||||
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 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
||||
Output file for loc_cele
|
||||
|
||||
|
||||
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
||||
Output 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
||||
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 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
|
||||
Output file for Molden
|
||||
|
||||
|
||||
`output_mp2 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
|
||||
Output file for MP2
|
||||
|
||||
|
||||
`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
|
||||
Output 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L481>`_
|
||||
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 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L501>`_
|
||||
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 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L521>`_
|
||||
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 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L541>`_
|
||||
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 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L561>`_
|
||||
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 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L581>`_
|
||||
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 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L601>`_
|
||||
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 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L621>`_
|
||||
Output file for QmcChem
|
||||
|
||||
|
||||
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L641>`_
|
||||
Output 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L661>`_
|
||||
Output file for SingleRefMethod
|
||||
|
||||
|
||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L681>`_
|
||||
Output file for Utils
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue