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
H_apply.irp.f	Acceleration for single ref methods	2014-06-06 16:19:14 +02:00
mp2.irp.f	NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs	2014-10-08 23:24:55 +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

==========
MP2 Module
==========

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

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

`h_apply_mp2 <http://github.com/LCPQ/quantum_package/tree/master/src/MP2/H_apply.irp.f_shell_9#L485>`_
  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_mp2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/MP2/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_mp2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/MP2/H_apply.irp.f_shell_9#L304>`_
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


`mp2 <http://github.com/LCPQ/quantum_package/tree/master/src/MP2/mp2.irp.f#L1>`_
  Undocumented

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

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

.. image:: tree_dependency.png

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