quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2024-06-14 01:05:27 +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
cid_sc2_selection.irp.f	Merged eginer-master	2015-03-19 21:14:52 +01:00
H_apply.irp.f	Put do_mono/diexcitations in generate_h_apply.py	2014-06-20 15:23:04 +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
tree_dependency.png	Fix include	2015-06-03 15:32:43 +02:00

README.rst

========================
CISD_SC2_selected Module
========================

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

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

`cisd_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CID_SC2_selected/cid_sc2_selection.irp.f#L1>`_
  Undocumented


`h_apply_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CID_SC2_selected/H_apply.irp.f_shell_9#L487>`_
  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_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_SC2_selected/H_apply.irp.f_shell_9#L1>`_
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


`h_apply_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CID_SC2_selected/H_apply.irp.f_shell_9#L306>`_
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.

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

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

.. image:: tree_dependency.png

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