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104 lines
3.9 KiB
ReStructuredText
104 lines
3.9 KiB
ReStructuredText
=======================
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Psiref_threshold Module
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=======================
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Reference wave function is defined as all determinants with coefficients
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such that | c_i/c_max | > threshold.
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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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`idx_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L5>`_
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CAS wave function, defined from the application of the CAS bitmask on the
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determinants. idx_cas gives the indice of the CAS determinant in psi_det.
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`n_det_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L6>`_
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CAS wave function, defined from the application of the CAS bitmask on the
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determinants. idx_cas gives the indice of the CAS determinant in psi_det.
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`psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L3>`_
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CAS wave function, defined from the application of the CAS bitmask on the
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determinants. idx_cas gives the indice of the CAS determinant in psi_det.
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`psi_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L4>`_
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CAS wave function, defined from the application of the CAS bitmask on the
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determinants. idx_cas gives the indice of the CAS determinant in psi_det.
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`psi_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L30>`_
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Projection of the CAS wave function on the restart wave function.
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`psi_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L29>`_
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Projection of the CAS wave function on the restart 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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* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils>`_
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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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* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils>`_
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* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
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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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`idx_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L5>`_
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CAS wave function, defined from the application of the CAS bitmask on the
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determinants. idx_cas gives the indice of the CAS determinant in psi_det.
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`n_det_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L6>`_
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CAS wave function, defined from the application of the CAS bitmask on the
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determinants. idx_cas gives the indice of the CAS determinant in psi_det.
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`overwrite_w_cas <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/overwrite_with_cas.irp.f#L1>`_
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Undocumented
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`psi_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L3>`_
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CAS wave function, defined from the application of the CAS bitmask on the
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determinants. idx_cas gives the indice of the CAS determinant in psi_det.
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`psi_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L4>`_
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CAS wave function, defined from the application of the CAS bitmask on the
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determinants. idx_cas gives the indice of the CAS determinant in psi_det.
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`psi_ref_coef_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L29>`_
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1/psi_ref_coef
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`psi_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L45>`_
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Projection of the CAS wave function on the restart wave function.
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`psi_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS/psi_ref.irp.f#L44>`_
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Projection of the CAS wave function on the restart wave function.
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