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Thomas Applencourt acb6b7b16a Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES
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ASSUMPTIONS.rst Added CAS_SD and generators_CAS 2015-03-02 13:58:00 +01:00
generators.irp.f Add EZFIO.cfg in determinants 2015-04-20 15:20:38 +02:00
Makefile Lots of cleaning in scripts and Makefiles 2015-03-26 00:33:45 +01:00
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README.rst Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES 2015-04-30 18:56:04 +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 file.

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


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

.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.

`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 file.

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