.. index:: pair: struct; rgpot::D4Config
.. _doxid-structrgpot_1_1_d4_config:

struct rgpot::D4Config
======================

.. toctree::
	:hidden:

Overview
~~~~~~~~

Linked dftd4 pot (NEEDED libdftd4). :ref:`More...<details-structrgpot_1_1_d4_config>`


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

	#include <D4Pot.hpp>
	
	struct D4Config {
		// fields
	
		std::string :target:`functional<doxid-structrgpot_1_1_d4_config_1ad0c612b0f1d2c882993f82630ea7fbf7>` = "pbe";
		double :target:`charge<doxid-structrgpot_1_1_d4_config_1ac6d63d8126202483aef4571f4b657559>` = 0.0;
		bool :ref:`atm<doxid-structrgpot_1_1_d4_config_1a83df845d1d20c961b6d4febb55e462da>` = true;
	};
.. _details-structrgpot_1_1_d4_config:

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

Linked dftd4 pot (NEEDED libdftd4).

``atm`` is the many-body (Axilrod-Teller-Muto) term the C API names ``mdb``. The literature D4-ATM default is on; the flag is an explicit constructor field so tests can pin both states. ``functional`` is the dftd4 method key for damping parameters (for example ``"pbe"``). ``charge`` is the total molecular charge passed to ``dftd4_new_structure``. Charge scaling lives inside dftd4; this wrapper does not reimplement it.

Fields
------

.. index:: pair: variable; atm
.. _doxid-structrgpot_1_1_d4_config_1a83df845d1d20c961b6d4febb55e462da:

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

	bool atm = true

many-body ATM (``mdb``); default on (D4-ATM).