quantum_package/src/Nuclei/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_CHILDREN file by the `update_README.py` script.

.. image:: tree_dependancy.png

* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `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_CHILDREN file by the `update_README.py` script.

`element_name <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L215>`_
  Array of the name of element, sorted by nuclear charge (integer)

`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#L187>`_
  Nuclear repulsion energy

`positive_charge_barycentre <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L171>`_
  Centroid of the positive charges