quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2024-12-31 08:36:02 +01:00

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 output variables	2018-01-05 14:38:32 +00:00
tree_dependency.png	--amend	2016-09-22 12:15:20 +02:00

README.rst

=====================
Selectors_full Module
=====================

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

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

.. image:: tree_dependency.png

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

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


.. image:: tree_dependency.png

* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
* `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_full/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_full/selectors.irp.f#L27>`_
  Determinants on which we apply <i|H|psi> for perturbation.


`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L28>`_
  Determinants on which we apply <i|H|psi> for perturbation.