10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-08 15:13:52 +01:00
quantum_package/plugins/CIS
Thomas Applencourt e195685c4b Going back to png
2015-07-16 14:25:20 +02:00
..
.gitignore Fix README and graphiz 2015-07-16 10:40:57 +02:00
cis.irp.f Move into plugins 2015-06-17 18:23:56 +02:00
H_apply.irp.f Move into plugins 2015-06-17 18:23:56 +02:00
NEEDED_CHILDREN_MODULES Move into plugins 2015-06-17 18:23:56 +02:00
README.rst Going back to png 2015-07-16 14:25:20 +02:00
super_ci.irp.f Move into plugins 2015-06-17 18:23:56 +02:00
tree_dependency.png Going back to png 2015-07-16 14:25:20 +02:00

==========
CIS Module
==========

Assumptions
===========
* The molecular orbitals are assumed orthonormal


Documentation
=============

.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.

`cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/super_ci.irp.f#L1>`_
  Undocumented


`h_apply_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/H_apply.irp.f_shell_8#L408>`_
  Calls H_apply on the HF determinant and selects all connected single and double
  excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.


`h_apply_cis_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/H_apply.irp.f_shell_8#L1>`_
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


`h_apply_cis_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/H_apply.irp.f_shell_8#L264>`_
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


`super_ci <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/super_ci.irp.f#L9>`_
  Undocumented

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

.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.

.. image:: tree_dependency.png

* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_