quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2024-06-26 15:12:14 +02:00

History

Thomas Applencourt 58b683ea81 Fix import		2015-06-04 17:37:43 +02:00
..
.gitignore	Fix import	2015-06-04 17:37:43 +02:00
aux_basis.ezfio_config	Added Davidson in MRCC	2015-05-21 10:15:13 +02:00
aux_basis.irp.f	Travis didn't compile	2015-05-21 11:41:10 +02:00
NEEDED_CHILDREN_MODULES	Added Davidson in MRCC	2015-05-21 10:15:13 +02:00
overlap.irp.f	Cleaning but qp_ninja is now long...	2015-06-04 17:01:50 +02:00
README.rst	Realy fix the readme... Maybe to mush	2015-06-04 12:15:54 +02:00
tree_dependency.png	Add mising tree	2015-06-04 12:10:48 +02:00

README.rst

=================
DensityFit Module
=================

In this module, the basis of all the products of atomic orbitals is built.

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

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

`aux_basis_coef <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L94>`_
  Exponents and coefficients of the auxiliary basis


`aux_basis_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L37>`_
  Exponents of the auxiliary basis


`aux_basis_expo <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L93>`_
  Exponents and coefficients of the auxiliary basis


`aux_basis_expo_transp <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L36>`_
  Exponents of the auxiliary basis


`aux_basis_four_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/overlap.irp.f#L1>`_
  \int \chi_i(r) \chi_j(r) \chi_k(r) \chi_l(r) dr


`aux_basis_idx <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L20>`_
  aux_basis_idx(k) -> i,j


`aux_basis_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L40>`_
  Exponents of the auxiliary basis


`aux_basis_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L2>`_
  Number of auxiliary basis functions


`aux_basis_num_8 <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L3>`_
  Number of auxiliary basis functions


`aux_basis_num_sqrt <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L1>`_
  Number of auxiliary basis functions


`aux_basis_overlap_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L69>`_
  Auxiliary basis set


`aux_basis_power <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L39>`_
  Exponents of the auxiliary basis


`aux_basis_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L38>`_
  Exponents of the auxiliary basis


`aux_basis_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L111>`_
  = ao_prim_num_max


`save_aux_basis <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit/aux_basis.irp.f#L120>`_
  Undocumented

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

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

.. image:: tree_dependency.png

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