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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 21:03:56 +01:00
quantum_package/src/CID
2015-03-31 10:51:11 +02:00
..
ASSUMPTIONS.rst add CID, CID_selected, CID_SC2_selected, just for fun ... 2014-06-11 00:44:07 +02:00
cid_lapack.irp.f add CID, CID_selected, CID_SC2_selected, just for fun ... 2014-06-11 00:44:07 +02:00
cid.irp.f add CID, CID_selected, CID_SC2_selected, just for fun ... 2014-06-11 00:44:07 +02:00
H_apply.irp.f Put do_mono/diexcitations in generate_h_apply.py 2014-06-20 15:23:04 +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 Put do_mono/diexcitations in generate_h_apply.py 2014-06-20 15:23:04 +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>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `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>`_
* `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>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_

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/CID/cid_lapack.irp.f#L1>`_
  Undocumented