quantum_package

History

Anthony Scemama 87109fb96b Fixed EZFIO		2019-02-05 21:59:26 +01:00
..
EZFIO.cfg	Introduced MPI for EZFIO accesses	2017-11-28 01:05:28 +01:00
NEEDED_CHILDREN_MODULES	Removed Output module	2015-05-11 19:41:56 +02:00
README.rst	Fixed EZFIO	2019-02-05 21:59:26 +01:00
electrons.irp.f	Introduced MPI for EZFIO accesses	2017-11-28 01:05:28 +01:00
tree_dependency.png	Added target_pt2_qmc	2015-10-19 17:28:08 +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
.. by the `update_README.py` script.

.. image:: tree_dependency.png

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

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


`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L40>`_
  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