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qp2/src/ao_basis
2019-01-28 15:58:44 +01:00
..
aos_transp.irp.f Initial commit 2019-01-25 11:39:31 +01:00
aos_value.irp.f fixed laplacian of aos 2019-01-28 15:58:44 +01:00
aos.irp.f Initial commit 2019-01-25 11:39:31 +01:00
dimensions_integrals.irp.f Initial commit 2019-01-25 11:39:31 +01:00
EZFIO.cfg Initial commit 2019-01-25 11:39:31 +01:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00
spherical_to_cartesian.irp.f Initial commit 2019-01-25 11:39:31 +01:00

========
ao_basis
========

This module describes the atomic orbitals basis set.

An |AO| :math:`\chi` centered on nucleus A is represented as:

.. math::

   \chi_i({\bf r}) = (x-X_A)^a (y-Y_A)^b (z-Z_A)^c \sum_k c_{ki} e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2}


The |AO| coefficients are normalized as:

.. math::

  {\tilde c}_{ki} = \frac{c_{ki}}{ \int \left( (x-X_A)^a (y-Y_A)^b (z-Z_A)^c  e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2} \right)^2 dr}

Warning: `ao_coef` contains the |AO| coefficients given in input. These do not
include the normalization constant of the |AO|. The `ao_coef_normalized` provider includes
this normalization factor.

The |AOs| are also sorted by increasing exponent to accelerate the calculation of
the two electron integrals.