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quantum_package/src/CISD
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Anthony Scemama 13ee3531ee Acceleration of filter_connected and Davidson
2014-05-16 09:42:28 +02:00
..
tests CISD OK 2014-05-13 13:57:58 +02:00
ASSUMPTIONS.rst CISD OK 2014-05-13 13:57:58 +02:00
cisd.irp.f Acceleration of filter_connected and Davidson 2014-05-16 09:42:28 +02:00
H_apply.irp.f CISD OK 2014-05-13 13:57:58 +02:00
h_apply.py CISD OK 2014-05-13 13:57:58 +02:00
Makefile CISD OK 2014-05-13 13:57:58 +02:00
NEEDED_MODULES CISD OK 2014-05-13 13:57:58 +02:00
README.rst Davidson multistates works in a very standard version 2014-05-14 22:36:59 +02:00

README.rst 

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>`_
* `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.

`fill_h_apply_buffer_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f#L6>`_
  Fill the H_apply buffer with determiants for CISD

`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f#L43>`_
  Calls H_apply on the HF determinant and selects all connected single and double
  excitations (of the same symmetry).