quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00

History

Anthony Scemama 9676f62674 A lot of cleaning. Removed CIS_dressed.		2015-01-15 14:00:00 +01:00
..
ASSUMPTIONS.rst	Added README.rst in all directories	2014-04-03 16:23:27 +02:00
electrons.ezfio_config	Added Utils, Electrons, Ezfio, Nuclei, include, AOs.	2014-04-01 18:38:51 +02:00
electrons.irp.f	rst format in output directory	2014-04-11 01:53:15 +02:00
Makefile	Simplified Makefiles	2014-04-03 11:28:54 +02:00
NEEDED_MODULES	rst format in output directory	2014-04-11 01:53:15 +02:00
README.rst	Updated documentation	2014-05-14 00:01:31 +02:00

README.rst

================
Electrons Module
================

Describes the electrons. For the moment, only the number of alpha and beta electrons
are provided by this module.


Assumptions
===========

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

* ``elec_num`` >= 0
* ``elec_alpha_num`` >= 0
* ``elec_beta_num`` >= 0
* ``elec_alpha_num`` >= ``elec_beta_num``


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

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

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

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

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

`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L1>`_
  Numbers of alpha ("up") , beta ("down") and total electrons

`elec_beta_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L2>`_
  Numbers of alpha ("up") , beta ("down") and total electrons

`elec_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L3>`_
  Numbers of alpha ("up") , beta ("down") and total electrons

`elec_num_tab <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L4>`_
  Numbers of alpha ("up") , beta ("down") and total electrons