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87109fb96b
quantum_package/plugins/Selectors_CASSD
History
Anthony Scemama 87109fb96b Fixed EZFIO
2019-02-05 21:59:26 +01:00
..
NEEDED_CHILDREN_MODULES Removed aligns 2017-11-27 10:58:32 +01:00
README.rst Fixed EZFIO 2019-02-05 21:59:26 +01:00
selectors.irp.f Removed aligns 2017-11-27 10:58:32 +01:00

README.rst 

===============
Selectors_CASSD
===============

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


.. image:: tree_dependency.png

* `Selectors_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_Utils>`_

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


`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_CASSD/selectors.irp.f#L3>`_
  For Single reference wave functions, the number of selectors is 1 : the
  Hartree-Fock determinant


`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_CASSD/selectors.irp.f#L12>`_
  Determinants on which we apply <i|H|psi> for perturbation.


`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_CASSD/selectors.irp.f#L13>`_
  Determinants on which we apply <i|H|psi> for perturbation.