quantum_package

History

Anthony Scemama 87109fb96b Fixed EZFIO		2019-02-05 21:59:26 +01:00
..
NEEDED_CHILDREN_MODULES	Move into plugins	2015-06-17 18:23:56 +02:00
README.rst	Fixed EZFIO	2019-02-05 21:59:26 +01:00
generators.irp.f	Fixed multi-state	2018-01-10 18:55:08 +01:00
tree_dependency.png	--amend	2016-09-22 12:15:20 +02:00

README.rst

======================
Generators_full Module
======================

All the determinants of the wave function are generators. In this way, the Full CI
space is explored.

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>`_

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


`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L38>`_
  Max degree of excitation (respect to HF) of the generators


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


`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L26>`_
  For Single reference wave functions, the generator is the
  Hartree-Fock determinant


`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L25>`_
  For Single reference wave functions, the generator is the
  Hartree-Fock determinant


`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L61>`_
  Memo to skip useless selectors


`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L53>`_
  Size of the select_max array