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122 lines
5.3 KiB
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122 lines
5.3 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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`get_index_in_psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L182>`_
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Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
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`h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L116>`_
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Undocumented
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`holes_operators <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_excitations_operators.irp.f#L3>`_
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holes_operators represents an array of integers where all the holes have
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been done going from psi_ref to psi_non_ref
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particles_operators represents an array of integers where all the particles have
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been done going from psi_ref to psi_non_ref
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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_non_ref_rev gives the reverse.
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`idx_non_ref_rev <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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idx_non_ref_rev gives the reverse.
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`is_in_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L168>`_
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True if the determinant ``det`` is in the wave function
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`n_det_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L22>`_
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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_non_ref_rev gives the reverse.
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`particles_operators <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_excitations_operators.irp.f#L4>`_
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holes_operators represents an array of integers where all the holes have
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been done going from psi_ref to psi_non_ref
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particles_operators represents an array of integers where all the particles have
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been done going from psi_ref to psi_non_ref
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`psi_coef_ref_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L128>`_
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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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idx_non_ref_rev gives the reverse.
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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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idx_non_ref_rev gives the reverse.
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`psi_non_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L62>`_
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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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But this is with respect to the restart wave function.
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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#L104>`_
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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_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L61>`_
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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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But this is with respect to the restart wave 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#L103>`_
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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_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#L147>`_
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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#L129>`_
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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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