quantum_package

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History

Anthony Scemama 2d493fe9c0 MRCC Manu		2015-09-08 15:29:05 +02:00
..
.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.irp.f	MRCC Manu	2015-09-08 15:29:05 +02:00
README.rst	MRCC Manu	2015-09-08 15:29:05 +02:00
tree_dependency.png	Cleaned MRCC in MRCC_Utils	2015-07-13 18:00:38 +02:00

README.rst

=======================
Psiref_threshold Module
=======================


Reference wave function is defined as all determinants with coefficients
such that | c_i/c_max | > threshold.

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

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

`idx_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L5>`_
  CAS wave function, defined from the application of the CAS bitmask on the
  determinants. idx_cas gives the indice of the CAS determinant in psi_det.


`n_det_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L6>`_
  CAS wave function, defined from the application of the CAS bitmask on the
  determinants. idx_cas gives the indice of the CAS determinant in psi_det.


`psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L3>`_
  CAS wave function, defined from the application of the CAS bitmask on the
  determinants. idx_cas gives the indice of the CAS determinant in psi_det.


`psi_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L4>`_
  CAS wave function, defined from the application of the CAS bitmask on the
  determinants. idx_cas gives the indice of the CAS determinant in psi_det.


`psi_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L30>`_
  Projection of the CAS wave function on the restart wave function.


`psi_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L29>`_
  Projection of the CAS wave function on the restart wave function.

Needed Modules
==============

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

.. image:: tree_dependency.png

* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils>`_