quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2024-11-07 22:53:57 +01:00

History

Thomas Applencourt 2a58db3f77 Fix conflicts		2015-04-02 15:03:30 +02:00
..
ASSUMPTIONS.rst	Added Generators_full module	2014-05-29 01:46:50 +02:00
generators.irp.f	Corrected CAS-SD bug	2015-04-02 11:40:16 +02:00
Makefile	Lots of cleaning in scripts and Makefiles	2015-03-26 00:33:45 +01:00
NEEDED_MODULES	BiInt => Bielec_integrals	2015-03-31 10:51:11 +02:00
README.rst	Hartree-Fock works well	2014-06-25 14:58:58 +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.

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_full/generators.irp.f#L22>`_
  For Single reference wave functions, the number of generators is 1 : the
  Hartree-Fock determinant

`psi_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L44>`_
  For Single reference wave functions, the generator is the
  Hartree-Fock determinant

`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L60>`_
  Memo to skip useless selectors

`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L3>`_
  Percentage of the norm of the state-averaged wave function to
  consider for the generators



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

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

* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_