2015-04-10 19:32:35 +02:00
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MRCC Module
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===========
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2015-04-02 10:13:33 +02:00
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2015-04-10 19:32:35 +02:00
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Needed Modules
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==============
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2015-04-01 13:23:02 +02:00
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2015-04-13 10:44:49 +02:00
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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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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2015-04-30 17:36:36 +02:00
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* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
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2015-04-13 10:44:49 +02:00
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2015-04-10 19:32:35 +02:00
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Documentation
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=============
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2015-04-13 10:44:49 +02:00
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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`mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L1>`_
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Undocumented
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`run <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L10>`_
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Undocumented
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`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L42>`_
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Undocumented
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`run_mrcc_test <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L29>`_
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Undocumented
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`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L202>`_
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Undocumented
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`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L15>`_
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Undocumented
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`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L156>`_
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Undocumented
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`psi_cas_lock <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L3>`_
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Locks on CAS determinants to fill delta_ij
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`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L79>`_
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Eigenvectors/values of the CI matrix
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`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L80>`_
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Eigenvectors/values of the CI matrix
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`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L78>`_
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Eigenvectors/values of the CI matrix
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2015-05-06 17:01:45 +02:00
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`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L144>`_
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2015-04-13 10:44:49 +02:00
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N_states lowest eigenvalues of the dressed CI matrix
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`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L43>`_
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Dressing matrix in N_det basis
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`delta_ij_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L34>`_
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Dressing matrix in SD basis
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2015-05-06 17:01:45 +02:00
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`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L159>`_
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2015-04-13 10:44:49 +02:00
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Replace the coefficients of the CI states by the coefficients of the
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eigenstates of the CI matrix
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`dressing_type <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L26>`_
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[ Simple | MRCC ]
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`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L63>`_
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Dressed H with Delta_ij
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`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L2>`_
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cm/<Psi_0|H|D_m>
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