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quantum_package/plugins/CIS
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Anthony Scemama 2d493fe9c0 MRCC Manu
2015-09-08 15:29:05 +02:00
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.gitignore Epic merge for the doc... 2015-07-16 15:44:51 +02:00
cis.irp.f Minor changes 2015-07-28 16:58:41 +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 i_H_j_phase_out missing in previous commit 2015-07-28 18:57:43 +02:00
super_ci.irp.f Move into plugins 2015-06-17 18:23:56 +02:00
tree_dependency.png MRCC Manu 2015-09-08 15:29:05 +02:00

README.rst 

==========
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#L414>`_
  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#L269>`_
  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>`_