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quantum_package/src/CISD
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Manu 3b18250977 CIS(DT) works
2014-05-19 18:35:56 +02:00
..
tests CISD OK 2014-05-13 13:57:58 +02:00
ASSUMPTIONS.rst CISD OK 2014-05-13 13:57:58 +02:00
cisd.irp.f CIS(DT) works 2014-05-19 18:35:56 +02:00
H_apply.irp.f Accelerated Davidson 2014-05-17 14:20:55 +02:00
h_apply.py Accelerated Davidson 2014-05-17 14:20:55 +02:00
Makefile CISD OK 2014-05-13 13:57:58 +02:00
NEEDED_MODULES CISD OK 2014-05-13 13:57:58 +02:00
README.rst CIS(DT) works 2014-05-19 18:35:56 +02:00
SC2.irp.f CIS(DT) works 2014-05-19 18:35:56 +02:00

README.rst 

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

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

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

`fill_h_apply_buffer_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f#L/subroutine fill_H_apply_buffer_cisd(n_selected,det_buffer,Nint)/;">`_
  Fill the H_apply buffer with determiants for CISD

`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f#L/subroutine H_apply_cisd/;">`_
  Calls H_apply on the HF determinant and selects all connected single and double
  excitations (of the same symmetry).

`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/cisd.irp.f#L/subroutine cisd/;">`_
  Undocumented