quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2024-06-26 15:12:14 +02:00

History

Thomas Applencourt 58b683ea81 Fix import		2015-06-04 17:37:43 +02:00
..
.gitignore	Mega cleaning.	2015-06-02 18:17:59 +02:00
cis.irp.f	Hartree-Fock works well	2014-06-25 14:58:58 +02:00
H_apply.irp.f	Hartree-Fock works well	2014-06-25 14:58:58 +02:00
NEEDED_CHILDREN_MODULES	Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES	2015-04-30 18:56:04 +02:00
README.rst	update_readme.py and so one	2015-06-04 12:09:28 +02:00
super_ci.irp.f	save wavefunction general merged	2014-07-09 14:52:42 +02:00
tree_dependency.png	Fix include	2015-06-03 15:32:43 +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#L406>`_
  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#L263>`_
  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>`_