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https://github.com/LCPQ/quantum_package
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62 lines
2.0 KiB
ReStructuredText
62 lines
2.0 KiB
ReStructuredText
======================
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Generators_full Module
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======================
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All the determinants of the wave function are generators. In this way, the Full CI
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space is explored.
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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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* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
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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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* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
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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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`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L45>`_
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Max degree of excitation (respect to HF) of the generators
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`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L3>`_
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For Single reference wave functions, the number of generators is 1 : the
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Hartree-Fock determinant
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`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L26>`_
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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_full/generators.irp.f#L25>`_
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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_full/generators.irp.f#L68>`_
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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_full/generators.irp.f#L60>`_
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Size of the select_max array
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