quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2024-11-14 01:53:55 +01:00

History

Anthony Scemama 6b2496d0ed Lots of cleaning in scripts and Makefiles		2015-03-26 00:33:45 +01:00
..
ASSUMPTIONS.rst	Added README.rst in all directories	2014-04-03 16:23:27 +02:00
cholesky_mo.irp.f	DIIS on the way...	2014-06-19 17:58:45 +02:00
Makefile	Lots of cleaning in scripts and Makefiles	2015-03-26 00:33:45 +01:00
mo_overlap.irp.f	Molden interface	2015-01-07 16:52:58 +01:00
mos.ezfio_config	Added MD5 key in AOs for check in MOs	2014-12-26 00:17:34 +01:00
mos.irp.f	Repaired SCF	2015-01-11 16:01:46 +01:00
NEEDED_MODULES	Molden interface	2015-01-07 16:52:58 +01:00
README.rst	Hartree-Fock works well	2014-06-25 14:58:58 +02:00
utils.irp.f	Merged eginer-master	2015-03-19 21:14:52 +01:00

README.rst

==========
MOs Module
==========

Molecular orbitals are expressed as 

.. math::

  \phi_k({\bf r}) = \sum_i C_{ik} \chi_k({\bf r})

The current set of molecular orbitals has a label ``mo_label``.
When the orbitals are modified, the label should also be updated to keep
everything consistent.

When saving the MOs, the ``mo_basis`` directory of the EZFIO file is copied
in the ``save`` directory, named by the current ``mo_label``. All this is
done with the script named ``save_current_mos.sh`` in the ``scripts`` directory.

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

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

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

`cholesky_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L1>`_
  Cholesky decomposition of AO Density matrix to
  generate MOs

`mo_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L44>`_
  Density matrix in MO basis

`mo_density_matrix_virtual <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L64>`_
  Density matrix in MO basis (virtual MOs)

`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L22>`_
  Molecular orbital coefficients on AO basis set
  mo_coef(i,j) = coefficient of the ith ao on the jth mo
  mo_label : Label characterizing the MOS (local, canonical, natural, etc)

`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L60>`_
  Molecular orbital coefficients on AO basis set

`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L23>`_
  Molecular orbital coefficients on AO basis set
  mo_coef(i,j) = coefficient of the ith ao on the jth mo
  mo_label : Label characterizing the MOS (local, canonical, natural, etc)

`mo_occ <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L78>`_
  MO occupation numbers

`mo_tot_num <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L1>`_
  Total number of molecular orbitals and the size of the keys corresponding

`mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L12>`_
  Aligned variable for dimensioning of arrays

`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L22>`_
  Undocumented

`save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L1>`_
  Undocumented