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mirror of https://github.com/LCPQ/quantum_package synced 2024-11-08 15:13:52 +01:00
quantum_package/src/Generators_full
2014-09-06 01:04:48 +02:00
..
tests Added Generators_full module 2014-05-29 01:46:50 +02:00
ASSUMPTIONS.rst Added Generators_full module 2014-05-29 01:46:50 +02:00
generators.irp.f Selectors and generators default -> 0.999 of norm 2014-09-06 01:04:48 +02:00
Makefile Added Generators_full module 2014-05-29 01:46:50 +02:00
NEEDED_MODULES Added Generators_full module 2014-05-29 01:46:50 +02:00
README.rst Hartree-Fock works well 2014-06-25 14:58:58 +02:00

======================
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>`_