.. index:: pair: class; rgpot::CuH2Pot
.. _doxid-classrgpot_1_1_cu_h2_pot:

class rgpot::CuH2Pot
====================

.. toctree::
	:hidden:

Overview
~~~~~~~~

Implementation of the CuH2 EAM potential. :ref:`More...<details-classrgpot_1_1_cu_h2_pot>`


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

	#include <CuH2Pot.hpp>
	
	class CuH2Pot: public rgpot::Potential< CuH2Pot > {
	public:
		// construction
	
		:ref:`CuH2Pot<doxid-classrgpot_1_1_cu_h2_pot_1abd20555e9e7e91e2d1a7764a68edf761>`();

		// methods
	
		void :ref:`forceImpl<doxid-classrgpot_1_1_cu_h2_pot_1a0cb67cde60e098cda46a1a190004bdd2>`(const :ref:`ForceInput<doxid-structrgpot_1_1_force_input>`& in, :ref:`ForceOut<doxid-structrgpot_1_1_force_out>`* out) const;
	};
.. _details-classrgpot_1_1_cu_h2_pot:

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

Implementation of the CuH2 EAM potential.

Construction
------------

.. index:: pair: function; CuH2Pot
.. _doxid-classrgpot_1_1_cu_h2_pot_1abd20555e9e7e91e2d1a7764a68edf761:

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

	CuH2Pot()

Constructor for :ref:`CuH2Pot <doxid-classrgpot_1_1_cu_h2_pot>`.

Methods
-------

.. index:: pair: function; forceImpl
.. _doxid-classrgpot_1_1_cu_h2_pot_1a0cb67cde60e098cda46a1a190004bdd2:

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

	void forceImpl(const :ref:`ForceInput<doxid-structrgpot_1_1_force_input>`& in, :ref:`ForceOut<doxid-structrgpot_1_1_force_out>`* out) const

Computes forces and energy using the Fortran backend.

This method validates that the input system contains only Copper (29) and Hydrogen (1) atoms. It uses a ``std::multiset`` to count occurrences of each species.

* The box vectors are simplified to a diagonal representation (cubic) before being passed to the ``c_force_eam`` Fortran bridge.

* .. warning::
  
  	Throws ``std::runtime_error`` if species other than Cu or H are present, or if either species is entirely missing.



.. rubric:: Parameters:

.. list-table::
	:widths: 20 80

	*
		- in

		- Structure containing coordinates and cell info.

	*
		- out

		- Pointer to the results structure.



.. rubric:: Returns:

Void.