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Thomas Applencourt 5777753d6b Add all.png to git
2015-05-12 10:05:20 +02:00
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ASSUMPTIONS.rst Working on MRCC 2015-04-01 13:23:02 +02:00
EZFIO.cfg Trying to merge 2015-04-10 18:05:47 +02:00
H_apply.irp.f MRCC is parallelized 2015-04-09 23:59:06 +02:00
Makefile Working on MRCC 2015-04-01 13:23:02 +02:00
mrcc_dress.irp.f MRCC is parallelized 2015-04-09 23:59:06 +02:00
mrcc_utils.irp.f Fixed bugs 2015-05-06 18:26:36 +02:00
mrcc.irp.f Removed debug in connected_to_ref.irp.f 2015-04-10 00:44:12 +02:00
MRCC.png Add all.png to git 2015-05-12 10:05:20 +02:00
NEEDED_CHILDREN_MODULES Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES 2015-04-30 18:56:04 +02:00
README.rst Fixed Full CAS-SD 2015-05-06 17:01:45 +02:00

README.rst 

===========
MRCC Module
===========

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

.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.

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

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

.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.

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

`run <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L10>`_
  Undocumented

`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L42>`_
  Undocumented

`run_mrcc_test <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L29>`_
  Undocumented

`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L202>`_
  Undocumented

`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L15>`_
  Undocumented

`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L156>`_
  Undocumented

`psi_cas_lock <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L3>`_
  Locks on CAS determinants to fill delta_ij

`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L79>`_
  Eigenvectors/values of the CI matrix

`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L80>`_
  Eigenvectors/values of the CI matrix

`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L78>`_
  Eigenvectors/values of the CI matrix

`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L144>`_
  N_states lowest eigenvalues of the dressed CI matrix

`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L43>`_
  Dressing matrix in N_det basis

`delta_ij_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L34>`_
  Dressing matrix in SD basis

`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L159>`_
  Replace the coefficients of the CI states by the coefficients of the
  eigenstates of the CI matrix

`dressing_type <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L26>`_
  [ Simple | MRCC ]

`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L63>`_
  Dressed H with Delta_ij

`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L2>`_
  cm/<Psi_0|H|D_m>