Skip to content

Commit

Permalink
Finalizing FB documentation
Browse files Browse the repository at this point in the history
  • Loading branch information
ifilot committed Nov 11, 2023
1 parent 662655f commit 9111f3c
Showing 1 changed file with 30 additions and 0 deletions.
30 changes: 30 additions & 0 deletions docs/user_interface.rst
Original file line number Diff line number Diff line change
Expand Up @@ -950,6 +950,36 @@ as its input.
orbitals contain a triple-degenerate state corresponding to the triple
bond and two lone pairs for C and O.

Foster-Boys output object
-------------------------

The output object of a Foster-Boys calculation is very similar to the one
of a Hartree-Fock calculation. It is a dictionary that contains the following
elements.

.. list-table:: Description of the data contained in the result library
:widths: 25 75
:header-rows: 1

* - Key
- Description
* - :code:`orbe`
- Orbital energies after the unitary transformation.
* - :code:`orbc`
- Orbital coefficient after the unitary transformation.
* - :code:`nriter`
- Number of iterations.
* - :code:`r2start`
- Initial sum of the squared dipole moment norm of the molecular orbitals.
* - :code:`r2final`
- Final sum of the squared dipole moment norm of the molecular orbitals.

.. hint::

One can directly connect the output of a Foster-Boys calculation to a
COHP calculation. The details of the process are found in the
`cohp analysis of Foster-Boys localized orbitals section <#cohp-analysis-of-the-foster-boys-localized-orbitals>`_.

Geometry optimization
=====================

Expand Down

0 comments on commit 9111f3c

Please sign in to comment.