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quantum_package/plugins/Psiref_Utils
2015-07-20 14:19:11 +02:00
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.gitignore Cleaned MRCC in MRCC_Utils 2015-07-13 18:00:38 +02:00
NEEDED_CHILDREN_MODULES Cleaned MRCC in MRCC_Utils 2015-07-13 18:00:38 +02:00
psi_ref_excitations_operators.irp.f MRCC is ok with selected excitation operators 2015-07-20 14:19:11 +02:00
psi_ref_utils.irp.f Cleaned MRCC in MRCC_Utils 2015-07-13 18:00:38 +02:00
README.rst MRCC is ok with selected excitation operators 2015-07-20 14:19:11 +02:00
tree_dependency.png Cleaned MRCC in MRCC_Utils 2015-07-13 18:00:38 +02:00

===================
Psiref_utils Module
===================


Utilities related to the use of a reference wave function. This module
needs to be loaded with any psi_ref module.


Documentation
=============

.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.

`h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L70>`_
  Undocumented


`idx_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L20>`_
  Set of determinants which are not part of the reference, defined from the application
  of the reference bitmask on the determinants.
  idx_non_ref gives the indice of the determinant in psi_det.


`idx_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref.irp.f#L5>`_
  Reference wave function, defined as determinants with coefficients > 0.05
  idx_ref gives the indice of the ref determinant in psi_det.


`n_det_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L21>`_
  Set of determinants which are not part of the reference, defined from the application
  of the reference bitmask on the determinants.
  idx_non_ref gives the indice of the determinant in psi_det.


`n_det_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref.irp.f#L6>`_
  Reference wave function, defined as determinants with coefficients > 0.05
  idx_ref gives the indice of the ref determinant in psi_det.


`psi_coef_ref_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L82>`_
  Undocumented


`psi_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L18>`_
  Set of determinants which are not part of the reference, defined from the application
  of the reference bitmask on the determinants.
  idx_non_ref gives the indice of the determinant in psi_det.


`psi_non_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L19>`_
  Set of determinants which are not part of the reference, defined from the application
  of the reference bitmask on the determinants.
  idx_non_ref gives the indice of the determinant in psi_det.


`psi_non_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L58>`_
  Reference determinants sorted to accelerate the search of a random determinant in the wave
  function.


`psi_non_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L57>`_
  Reference determinants sorted to accelerate the search of a random determinant in the wave
  function.


`psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref.irp.f#L3>`_
  Reference wave function, defined as determinants with coefficients > 0.05
  idx_ref gives the indice of the ref determinant in psi_det.


`psi_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref.irp.f#L4>`_
  Reference wave function, defined as determinants with coefficients > 0.05
  idx_ref gives the indice of the ref determinant in psi_det.


`psi_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L5>`_
  Reference determinants sorted to accelerate the search of a random determinant in the wave
  function.


`psi_ref_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L101>`_
  Undocumented


`psi_ref_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L83>`_
  Undocumented


`psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L4>`_
  Reference determinants sorted to accelerate the search of a random determinant in the wave
  function.