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quantum_package/src/SingleRefMethod
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Anthony Scemama 2204bc4aba Corrected CAS-SD bug
2015-04-02 11:40:16 +02:00
..
ASSUMPTIONS.rst Selection and perturbation work. Introduced new tests. 2014-05-24 02:39:18 +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 Selection and perturbation work. Introduced new tests. 2014-05-24 02:39:18 +02:00
README.rst Hartree-Fock works well 2014-06-25 14:58:58 +02:00

README.rst 

======================
SingleDetMethod Module
======================

Include this module for single reference methods.
Using this module, the only generator determinant is the Hartree-Fock determinant.

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/SingleRefMethod/generators.irp.f#L3>`_
  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/SingleRefMethod/generators.irp.f#L12>`_
  For Single reference wave functions, the generator is the
  Hartree-Fock determinant

`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod/generators.irp.f#L43>`_
  Memo to skip useless selectors



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