quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2024-06-22 21:22:17 +02:00

History

Anthony Scemama 741cd36db2 Merge branch 'master' of github.com:LCPQ/quantum_package Conflicts: src/CISD/README.rst src/CISD/SC2.irp.f src/CISD/cisd.irp.f src/Dets/README.rst src/Dets/determinants.irp.f src/Dets/slater_rules.irp.f src/Perturbation/README.rst		2014-05-24 03:29:35 +02:00
..
density_matrix.irp.f	Davidson multistates works in a very standard version	2014-05-14 22:36:59 +02:00
det_num.irp.f	CIS(DT) works	2014-05-19 18:35:56 +02:00
README.rst	Merge branch 'master' of github.com:LCPQ/quantum_package	2014-05-24 03:29:35 +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

`one_body_dm_a <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L213>`_
  Alpha and beta one-body density matrix

`one_body_dm_b <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix/density_matrix.irp.f#L214>`_
  Alpha and beta one-body density matrix

`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>`_