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92 lines
2.9 KiB
ReStructuredText
92 lines
2.9 KiB
ReStructuredText
==========
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CIS Module
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==========
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Assumptions
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===========
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* The molecular orbitals are assumed orthonormal
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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`cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/super_ci.irp.f#L1>`_
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Undocumented
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`h_apply_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/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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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_cis_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/H_apply.irp.f_shell_8#L1>`_
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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_cis_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/H_apply.irp.f_shell_8#L269>`_
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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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`super_ci <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/super_ci.irp.f#L9>`_
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Undocumented
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Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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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/src/Selectors_full>`_
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* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
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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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`cis <http://github.com/LCPQ/quantum_package/tree/master/plugins/CIS/super_ci.irp.f#L1>`_
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Undocumented
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`h_apply_cis <http://github.com/LCPQ/quantum_package/tree/master/plugins/CIS/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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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_cis_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CIS/H_apply.irp.f_shell_8#L1>`_
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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_cis_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CIS/H_apply.irp.f_shell_8#L269>`_
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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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`super_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/CIS/super_ci.irp.f#L9>`_
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Undocumented
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