mirror of
https://github.com/LCPQ/quantum_package
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81 lines
2.7 KiB
ReStructuredText
81 lines
2.7 KiB
ReStructuredText
===========
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MRCC Module
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===========
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MRCC as a coupled cluster on a CAS+SD wave function.
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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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* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
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* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
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* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS>`_
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* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils>`_
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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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`mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_CASSD/mrcc_cassd.irp.f#L1>`_
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Undocumented
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`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_CASSD/mrcc_cassd.irp.f#L11>`_
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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
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
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* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
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* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS>`_
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* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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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`mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_cassd.irp.f#L1>`_
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Undocumented
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`mrcc_noiter <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_noiter.irp.f#L1>`_
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Undocumented
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`n_it_mrcc_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/ezfio_interface.irp.f#L6>`_
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Maximum number of MRCC iterations
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`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_noiter.irp.f#L78>`_
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Undocumented
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`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_noiter.irp.f#L17>`_
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Undocumented
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`run_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/mrcc_noiter.irp.f#L36>`_
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Undocumented
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`thresh_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_CASSD/ezfio_interface.irp.f#L25>`_
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Threshold on the convergence of the MRCC energy
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