diff --git a/docs/user_interface.rst b/docs/user_interface.rst index c981e20..bd42246 100644 --- a/docs/user_interface.rst +++ b/docs/user_interface.rst @@ -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 =====================