10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-26 23:22:18 +02:00
quantum_package/src/Generators_CAS
2015-06-04 11:17:01 +02:00
..
.gitignore Mega cleaning. 2015-06-02 18:17:59 +02:00
generators.irp.f Add EZFIO.cfg in determinants 2015-04-20 15:20:38 +02:00
NEEDED_CHILDREN_MODULES Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES 2015-04-30 18:56:04 +02:00
README.rst Remove makefile.depend dependancy ! 2015-05-27 11:02:13 +02:00

=====================
Generators_CAS Module
=====================

The generator determinants are those filtered by the ``cas_bitmask`` mask.
Assumptions
===========

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

The active space is defined by the ``reference_bitmask``.


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

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

`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L3>`_
  Number of generator detetrminants

`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L35>`_
  For Single reference wave functions, the generator is the
  Hartree-Fock determinant

`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L34>`_
  For Single reference wave functions, the generator is the
  Hartree-Fock determinant

`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L78>`_
  Memo to skip useless selectors

`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L70>`_
  Size of the select_max array



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

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

.. image:: tree_dependancy.png

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