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quantum_package/src/BiInts
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Anthony Scemama 7db8b1eab0 Hartree-Fock without MO bielec map
2014-04-25 22:36:22 +02:00
..
tests Documentation 2014-04-18 00:17:22 +02:00
ao_bi_integrals.irp.f Minor changes in Hartree-Fock 2014-04-24 12:31:15 +02:00
ASSUMPTIONS.rst Added Bi-electronic integrals module 2014-04-17 23:50:51 +02:00
bi_integrals.ezfio_config Added Bi-electronic integrals module 2014-04-17 23:50:51 +02:00
gauss_legendre.irp.f Added Bi-electronic integrals module 2014-04-17 23:50:51 +02:00
Makefile Added Bi-electronic integrals module 2014-04-17 23:50:51 +02:00
map_integrals.irp.f Added Bi-electronic integrals module 2014-04-17 23:50:51 +02:00
mo_bi_integrals.irp.f Hartree-Fock without MO bielec map 2014-04-25 22:36:22 +02:00
NEEDED_MODULES Added Bi-electronic integrals module 2014-04-17 23:50:51 +02:00
options.irp.f Added Bi-electronic integrals module 2014-04-17 23:50:51 +02:00
README.rst Documentation 2014-04-18 00:17:22 +02:00

README.rst 

=============
BiInts Module
=============

Here, all bi-electronic integrals (:math:`1/r_{12}`) are computed. As they have
4 indices and many are zero, they are stored in a map, as defined in
``Utils/map_module.f90``.  To fetch an AO integral, use the
``get_ao_bielec_integral(i,j,k,l,ao_integrals_map)`` function, and to fetch and
MO integral, use ``get_mo_bielec_integral(i,j,k,l,mo_integrals_map)`` or
``mo_bielec_integral(i,j,k,l)``.


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

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

* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_