.. index:: pair: struct; rgpot::SkalaConfig
.. _doxid-structrgpot_1_1_skala_config:

struct rgpot::SkalaConfig
=========================

.. toctree::
	:hidden:

Overview
~~~~~~~~

Kohn-Sham DFT through libnwchemc, with Skala as the XC keyword. :ref:`More...<details-structrgpot_1_1_skala_config>`


.. ref-code-block:: cpp
	:class: doxyrest-overview-code-block

	#include <SkalaConfig.hpp>
	
	struct SkalaConfig {
		// fields
	
		std::string :target:`xc<doxid-structrgpot_1_1_skala_config_1afb297e789cbc1a6ecedd3c6c82107c85>` = "skala-1.1";
		std::string :target:`basis<doxid-structrgpot_1_1_skala_config_1aa00841e691fe6ca981619aa329dd5a23>` = "def2-tzvp";
		int :target:`charge<doxid-structrgpot_1_1_skala_config_1af87627c43f6ab3e2d3de2b68165778dc>` = 0;
		int :ref:`multiplicity<doxid-structrgpot_1_1_skala_config_1afa9977b827b85a5eed86c973349f7697>` = 1;
		std::string :target:`engine_path<doxid-structrgpot_1_1_skala_config_1a053bf86382d7f0ee57e3197a22efa2be>`;
		std::string :target:`nwchem_root<doxid-structrgpot_1_1_skala_config_1af6a3b90d056347a49cfe3164a64eaab2>`;
	};
.. _details-structrgpot_1_1_skala_config:

Detailed Documentation
~~~~~~~~~~~~~~~~~~~~~~

Kohn-Sham DFT through libnwchemc, with Skala as the XC keyword.

Skala is not a standalone PES. Energy and forces come from nwchemc_energy_gradient after NWChemParams.dft.xc is set.

Fields
------

.. index:: pair: variable; multiplicity
.. _doxid-structrgpot_1_1_skala_config_1afa9977b827b85a5eed86c973349f7697:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	int multiplicity = 1

Spin multiplicity 2S+1 (NWChemParams.multiplicity).