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mirror of https://github.com/LCPQ/quantum_package synced 2024-11-08 23:23:57 +01:00
quantum_package/plugins/MP2
2015-07-16 15:44:51 +02:00
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.gitignore Epic merge for the doc... 2015-07-16 15:44:51 +02:00
H_apply.irp.f Move into plugins 2015-06-17 18:23:56 +02:00
mp2.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

==========
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#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_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#L305>`_
  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>`_