mirror of
https://github.com/LCPQ/quantum_package
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83 lines
2.2 KiB
ReStructuredText
83 lines
2.2 KiB
ReStructuredText
===========
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All_singles
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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
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Generators_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_restart>`_
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* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
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* `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
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* `Selectors_no_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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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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h_apply_just_1h_1p
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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_just_1h_1p_diexc
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Undocumented
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h_apply_just_1h_1p_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_just_1h_1p_diexcp
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Undocumented
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h_apply_just_1h_1p_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_just_mono
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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_just_mono_diexc
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Undocumented
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h_apply_just_mono_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_just_mono_diexcp
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Undocumented
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h_apply_just_mono_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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`restart_more_singles <http://github.com/LCPQ/quantum_package/tree/master/plugins/All_singles/all_singles.irp.f#L1>`_
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Generates and select single excitations
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on the top of a given restart wave function
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`routine <http://github.com/LCPQ/quantum_package/tree/master/plugins/All_singles/all_singles.irp.f#L11>`_
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Undocumented
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