10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-26 23:22:18 +02:00
quantum_package/src/CAS_SD
2015-04-20 15:20:38 +02:00
..
ASSUMPTIONS.rst CAS-SD and CAS-SD selected 2015-04-09 10:57:15 +02:00
cas_sd_selected.irp.f Fixed CAS-SD 2015-04-10 17:26:07 +02:00
cas_sd.irp.f Lots of minor fixes 2015-04-09 21:46:28 +02:00
EZFIO.cfg true -> True for the convention 2015-04-13 09:51:36 +02:00
H_apply.irp.f CAS-SD and CAS-SD selected 2015-04-09 10:57:15 +02:00
Makefile CAS-SD and CAS-SD selected 2015-04-09 10:57:15 +02:00
NEEDED_MODULES Add EZFIO.cfg in determinants 2015-04-20 15:20:38 +02:00
README.rst Add EZFIO.cfg in determinants 2015-04-20 15:20:38 +02:00

======================
CAS_SD_selected Module
======================

Selected CAS + SD module.

1) Set the different MO classes using the ``qp_set_mo_class`` command
2) Run the selected CAS+SD program

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

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

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



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>`_
* `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
* `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_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
* `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>`_
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_