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https://github.com/LCPQ/quantum_package
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84 lines
2.7 KiB
ReStructuredText
84 lines
2.7 KiB
ReStructuredText
======================
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SingleDetMethod Module
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======================
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Include this module for single reference methods.
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Using this module, the only generator determinant is the Hartree-Fock determinant.
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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/SingleRefMethod/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/src/SingleRefMethod/generators.irp.f#L13>`_
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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/SingleRefMethod/generators.irp.f#L12>`_
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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/SingleRefMethod/generators.irp.f#L41>`_
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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/SingleRefMethod/generators.irp.f#L49>`_
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Size of select_max
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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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* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
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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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* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
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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/SingleRefMethod/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/SingleRefMethod/generators.irp.f#L13>`_
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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/SingleRefMethod/generators.irp.f#L12>`_
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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/SingleRefMethod/generators.irp.f#L41>`_
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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/SingleRefMethod/generators.irp.f#L49>`_
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Size of select_max
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