10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-25 22:52:15 +02:00
quantum_package/src/AOs/README.rst

46 lines
1.1 KiB
ReStructuredText
Raw Normal View History

2014-04-03 16:23:27 +02:00
==========
AOs Module
==========
2014-04-10 22:07:04 +02:00
This module describes the atomic orbitals basis set.
An atomic orbital :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
Assumptions
===========
.. Do not edit this section. It was auto-generated from the
.. ASSUMPTIONS.rst file.
* The atomic orbitals are normalized:
.. math::
\int \left(\chi_i({\bf r}) \right)^2 dr = 1
* The AO coefficients in the EZFIO files are not normalized
* The AO coefficients and exponents are ordered in increasing order of exponents
2014-04-03 16:23:27 +02:00
Needed Modules
2014-04-04 00:41:43 +02:00
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
2014-04-03 16:23:27 +02:00
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
2014-04-03 16:23:27 +02:00