quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2024-06-20 20:22:22 +02:00

History

Anthony Scemama 6b2496d0ed Lots of cleaning in scripts and Makefiles		2015-03-26 00:33:45 +01:00
..
ASSUMPTIONS.rst	Added README.rst in all directories	2014-04-03 16:23:27 +02:00
Makefile	Lots of cleaning in scripts and Makefiles	2015-03-26 00:33:45 +01:00
NEEDED_MODULES	rst format in output directory	2014-04-11 01:53:15 +02:00
nuclei.ezfio_config	Added Utils, Electrons, Ezfio, Nuclei, include, AOs.	2014-04-01 18:38:51 +02:00
nuclei.irp.f	Merged eginer-master	2015-03-19 21:14:52 +01:00
README.rst	Updated documentation	2014-05-14 00:01:31 +02:00

README.rst

=============
Nuclei Module
=============

This module contains data relative to the nuclei (coordinates, charge,
nuclear repulsion energy, etc).
The coordinates are expressed in atomic units.

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

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

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

`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L23>`_
  Nuclear charges

`nucl_coord <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L55>`_
  Nuclear coordinates in the format (:, {x,y,z})

`nucl_coord_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L110>`_
  Transposed array of nucl_coord

`nucl_dist <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L129>`_
  nucl_dist     : Nucleus-nucleus distances
  nucl_dist_2   : Nucleus-nucleus distances squared
  nucl_dist_vec : Nucleus-nucleus distances vectors

`nucl_dist_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L125>`_
  nucl_dist     : Nucleus-nucleus distances
  nucl_dist_2   : Nucleus-nucleus distances squared
  nucl_dist_vec : Nucleus-nucleus distances vectors

`nucl_dist_vec_x <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L126>`_
  nucl_dist     : Nucleus-nucleus distances
  nucl_dist_2   : Nucleus-nucleus distances squared
  nucl_dist_vec : Nucleus-nucleus distances vectors

`nucl_dist_vec_y <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L127>`_
  nucl_dist     : Nucleus-nucleus distances
  nucl_dist_2   : Nucleus-nucleus distances squared
  nucl_dist_vec : Nucleus-nucleus distances vectors

`nucl_dist_vec_z <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L128>`_
  nucl_dist     : Nucleus-nucleus distances
  nucl_dist_2   : Nucleus-nucleus distances squared
  nucl_dist_vec : Nucleus-nucleus distances vectors

`nucl_label <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L41>`_
  Nuclear labels

`nucl_num <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L1>`_
  Number of nuclei

`nucl_num_aligned <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L2>`_
  Number of nuclei

`nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L171>`_
  Nuclear repulsion energy