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mirror of https://github.com/LCPQ/quantum_package synced 2024-11-09 07:33:53 +01:00
quantum_package/src/CISD
2015-04-13 10:55:48 +02:00
..
ASSUMPTIONS.rst CISD OK 2014-05-13 13:57:58 +02:00
cisd_lapack.irp.f CISD_SC2 ok, CISD_SC2_selected ok 2014-05-30 18:07:04 +02:00
cisd.irp.f Minor changes 2015-04-03 14:26:14 +02:00
H_apply.irp.f Acceleration for single ref methods 2014-06-06 16:19:14 +02:00
Makefile Lots of cleaning in scripts and Makefiles 2015-03-26 00:33:45 +01:00
NEEDED_MODULES BiInt => Bielec_integrals 2015-03-31 10:51:11 +02:00
README.rst Fix update_README.py 2015-04-13 10:55:48 +02:00

CISD
====

This is a test directory which builds a CISD by setting the follwoing rules:

* The only generator determinant is the Hartee-Fock (single-reference method)
* All generated determinants are included in the wave function (no perturbative
  selection)

These rules are set in the ``H_apply.irp.f`` file.

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>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `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>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
* `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 file.

`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/cisd_lapack.irp.f#L1>`_
  Undocumented