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quantum_package/src/Electrons
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Anthony Scemama 01418be1c7 Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master 
Conflicts:
	ocaml/.gitignore
	plugins/CAS_SD/.gitignore
	plugins/CAS_SD/README.rst
	plugins/Full_CI/.gitignore
	plugins/Full_CI/README.rst
	plugins/Hartree_Fock/.gitignore
	plugins/MRCC/.gitignore
	plugins/MRCC/README.rst
	plugins/MRCC/mrcc_utils.irp.f
	plugins/Molden/.gitignore
	plugins/Molden/tree_dependency.png
	src/Determinants/.gitignore
	src/Determinants/README.rst
	src/Ezfio_files/README.rst
	src/Integrals_Monoelec/.gitignore
	src/MOGuess/.gitignore
2015-07-03 23:56:32 +02:00
..
.gitignore Modify gitignore 2015-06-25 16:52:08 +02:00
electrons.irp.f Workaround for ezfio bug 2015-07-02 18:51:08 +02:00
EZFIO.cfg Workaround for ezfio bug 2015-07-02 18:51:08 +02:00
NEEDED_CHILDREN_MODULES Removed Output module 2015-05-11 19:41:56 +02:00
README.rst Workaround for ezfio bug 2015-07-02 18:51:08 +02:00
tree_dependency.png MRCC converges with tiny matrixes 2015-07-03 19:19:44 +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_CHILDREN file by the `update_README.py` script.

* ``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
.. by the `update_README.py` script.

.. image:: tree_dependency.png

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

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

.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.

`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L28>`_
  Numbers of electrons alpha ("up")


`elec_beta_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L6>`_
  Numbers of electrons beta ("down")


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