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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 12:56:14 +01:00
quantum_package/plugins/Generators_CAS
2017-05-23 19:30:51 +02:00
..
generators.irp.f Fixed selection CASSD slave 2017-05-23 19:30:51 +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 --amend 2016-09-22 12:15:20 +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
.. 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