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95 lines
3.9 KiB
ReStructuredText
95 lines
3.9 KiB
ReStructuredText
===================
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Psiref_utils Module
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===================
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Utilities related to the use of a reference wave function. This module
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needs to be loaded with any psi_ref module.
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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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`h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L70>`_
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Undocumented
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`idx_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L20>`_
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Set of determinants which are not part of the reference, defined from the application
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of the reference bitmask on the determinants.
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idx_non_ref gives the indice of the determinant in psi_det.
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`idx_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref.irp.f#L5>`_
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Reference wave function, defined as determinants with coefficients > 0.05
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idx_ref gives the indice of the ref determinant in psi_det.
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`n_det_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L21>`_
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Set of determinants which are not part of the reference, defined from the application
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of the reference bitmask on the determinants.
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idx_non_ref gives the indice of the determinant in psi_det.
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`n_det_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref.irp.f#L6>`_
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Reference wave function, defined as determinants with coefficients > 0.05
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idx_ref gives the indice of the ref determinant in psi_det.
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`psi_coef_ref_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L82>`_
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Undocumented
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`psi_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L18>`_
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Set of determinants which are not part of the reference, defined from the application
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of the reference bitmask on the determinants.
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idx_non_ref gives the indice of the determinant in psi_det.
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`psi_non_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L19>`_
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Set of determinants which are not part of the reference, defined from the application
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of the reference bitmask on the determinants.
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idx_non_ref gives the indice of the determinant in psi_det.
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`psi_non_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L58>`_
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Reference determinants sorted to accelerate the search of a random determinant in the wave
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function.
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`psi_non_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L57>`_
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Reference determinants sorted to accelerate the search of a random determinant in the wave
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function.
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`psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref.irp.f#L3>`_
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Reference wave function, defined as determinants with coefficients > 0.05
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idx_ref gives the indice of the ref determinant in psi_det.
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`psi_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref.irp.f#L4>`_
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Reference wave function, defined as determinants with coefficients > 0.05
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idx_ref gives the indice of the ref determinant in psi_det.
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`psi_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L5>`_
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Reference determinants sorted to accelerate the search of a random determinant in the wave
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function.
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`psi_ref_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L101>`_
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Undocumented
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`psi_ref_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L83>`_
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Undocumented
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`psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L4>`_
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Reference determinants sorted to accelerate the search of a random determinant in the wave
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function.
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