quantum_package

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History

Thomas Applencourt 8bf723dcfc Mega cleaning.		2015-06-02 18:17:59 +02:00
..
.gitignore	Mega cleaning.	2015-06-02 18:17:59 +02:00
density_matrix.irp.f	Natural orbitals implemented	2014-06-20 18:35:26 +02:00
det_num.irp.f	CIS(DT) works	2014-05-19 18:35:56 +02:00
README.rst	Hartree-Fock works well	2014-06-25 14:58:58 +02:00

README.rst

====================
DensityMatrix Module
====================

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

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

`iunit_two_body_dm_aa <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L2>`_
  Temporary files for 2-body dm calculation

`iunit_two_body_dm_ab <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L3>`_
  Temporary files for 2-body dm calculation

`iunit_two_body_dm_bb <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L4>`_
  Temporary files for 2-body dm calculation

`two_body_dm_diag_aa <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L170>`_
  diagonal part of the two body density matrix

`two_body_dm_diag_ab <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L172>`_
  diagonal part of the two body density matrix

`two_body_dm_diag_bb <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L171>`_
  diagonal part of the two body density matrix

`det_coef_provider <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/det_num.irp.f#L8>`_
  Undocumented

`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/det_num.irp.f#L3>`_
  Undocumented

`det_provider <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/det_num.irp.f#L7>`_
  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>`_
* `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>`_