quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2024-11-08 23:23:57 +01:00

History

Anthony Scemama f52e877f7c CISD save energy		2015-09-11 15:30:44 +02:00
..
.gitignore	Modify gitignore	2015-06-25 16:52:08 +02:00
generators.irp.f	Move into plugins	2015-06-17 18:23:56 +02:00
NEEDED_CHILDREN_MODULES	Move into plugins	2015-06-17 18:23:56 +02:00
README.rst	CISD save energy	2015-09-11 15:30:44 +02:00
tree_dependency.png	MRCC Manu	2015-09-08 15:29:05 +02:00

README.rst

=====================
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
.. 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
.. by the `update_README.py` script.

.. image:: tree_dependency.png

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

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>`_

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


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


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


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