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61771af83a
quantum_package/src/Full_CI
History
Anthony Scemama 61771af83a Removed H_apply_threshold
2014-07-29 12:11:26 +02:00
..
ASSUMPTIONS.rst Corrected bugs 2014-05-28 23:12:00 +02:00
full_ci.ezfio_config parameters.irp.f 2014-07-09 22:44:42 +02:00
full_ci.irp.f Removed H_apply_threshold 2014-07-29 12:11:26 +02:00
H_apply.irp.f Wall_0 2014-07-16 14:03:05 +02:00
Makefile Corrected bugs 2014-05-28 23:12:00 +02:00
NEEDED_MODULES Corrected bugs 2014-05-28 23:12:00 +02:00
parameters.irp.f Fixed bug in FCI 2014-07-16 15:35:51 +02:00
README.rst setup_environment.sh bug solved 2014-07-28 14:09:55 +02:00

README.rst 

==============
Full_CI Module
==============

Performs a perturbatively selected Full-CI.

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

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

`do_pt2_end <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/parameters.irp.f#L19>`_
  if True then compute the PT2 when the selection process is finished

`n_det_max_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/parameters.irp.f#L1>`_
  Max number od determinants in the wave function

`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/parameters.irp.f#L36>`_
  The selection process stops when the largest PT2 (for all the states) is lower than pt2_max
  in absolute value



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

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

* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_