quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 12:23:48 +01:00

History

Anthony Scemama 9c234b2d46 Minor changes in mp2		2017-05-31 02:34:54 +02:00
..
EZFIO.cfg	Added EZFIO.cfg of MP2 module	2015-11-25 10:36:10 +01:00
H_apply.irp.f	Added canonical orthogonalization and accelerated Tasks	2015-12-09 18:53:38 +01:00
mp2_wf.irp.f	Minor changes in mp2	2017-05-31 02:34:54 +02:00
mp2.irp.f	Converge MRCC to 1.e-6	2016-11-17 23:28:37 +01:00
NEEDED_CHILDREN_MODULES	Move into plugins	2015-06-17 18:23:56 +02:00
README.rst	Downgraded ZeroMQ to 4.0.7	2015-12-04 20:02:35 +01:00
tree_dependency.png	Going back to png	2015-07-16 14:25:20 +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#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>`_

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


.. image:: tree_dependency.png

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

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


h_apply_mp2
  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
  Undocumented


h_apply_mp2_diexcorg
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_mp2_diexcp
  Undocumented


h_apply_mp2_monoexc
  Generate all single excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_mp2_selection
  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_selection_diexc
  Undocumented


h_apply_mp2_selection_diexcorg
  Generate all double excitations of key_in using the bit masks of holes and
  particles.
  Assume N_int is already provided.


h_apply_mp2_selection_diexcp
  Undocumented


h_apply_mp2_selection_monoexc
  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/plugins/MP2/mp2.irp.f#L1>`_
  Undocumented


`mp2_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/MP2/mp2_wf.irp.f#L1>`_
  Save the MP2 wave function