LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-05 13:43:57 +01:00
Code Issues Releases Wiki Activity
0d91b9310a
quantum_package/plugins/CID_SC2_selected
History
Anthony Scemama 98f3692f4c Merged scemama-master
2017-04-20 19:18:16 +02:00
..
cid_sc2_selection.irp.f Distributed PT2 2016-02-19 00:20:28 +01:00
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
tree_dependency.png Going back to png 2015-07-16 14:25:20 +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#L489>`_
  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#L307>`_
  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>`_