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89 lines
2.7 KiB
ReStructuredText
89 lines
2.7 KiB
ReStructuredText
=====================
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Generators_CAS Module
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=====================
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The generator determinants are those filtered by the ``cas_bitmask`` mask.
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Assumptions
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===========
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
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The active space is defined by the ``reference_bitmask``.
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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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`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L3>`_
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Number of generator detetrminants
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`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L35>`_
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For Single reference wave functions, the generator is the
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Hartree-Fock determinant
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`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L34>`_
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For Single reference wave functions, the generator is the
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Hartree-Fock determinant
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`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L78>`_
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Memo to skip useless selectors
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`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L70>`_
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Size of the select_max array
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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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* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
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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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* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
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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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`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS/generators.irp.f#L3>`_
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Number of generator detetrminants
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`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS/generators.irp.f#L35>`_
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For Single reference wave functions, the generator is the
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Hartree-Fock determinant
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`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS/generators.irp.f#L34>`_
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For Single reference wave functions, the generator is the
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Hartree-Fock determinant
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`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS/generators.irp.f#L78>`_
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Memo to skip useless selectors
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`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS/generators.irp.f#L70>`_
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Size of the select_max array
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