.. index:: pair: class; rgpot::ZBLPot
.. _doxid-classrgpot_1_1_z_b_l_pot:

class rgpot::ZBLPot
===================

.. toctree::
	:hidden:

Overview
~~~~~~~~

Universal screened nuclear repulsion with a switched cutoff. :ref:`More...<details-classrgpot_1_1_z_b_l_pot>`


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

	#include <ZBLPot.hpp>
	
	class ZBLPot: public rgpot::Potential< ZBLPot > {
	public:
		// construction
	
		:target:`ZBLPot<doxid-classrgpot_1_1_z_b_l_pot_1a28e265902861b57cf1a1824ba84aefac>`();
		:ref:`ZBLPot<doxid-classrgpot_1_1_z_b_l_pot_1ad807b1d6fd4135336c7e6cc86a1b6e77>`(const :ref:`ZBLConfig<doxid-structrgpot_1_1_z_b_l_config>`& c);

		// methods
	
		const :ref:`ZBLConfig<doxid-structrgpot_1_1_z_b_l_config>`& :target:`config<doxid-classrgpot_1_1_z_b_l_pot_1a62514d353f9ab2a124d65a89eb0beb62>`() const;
		virtual uint64_t :ref:`paramsKey<doxid-classrgpot_1_1_z_b_l_pot_1a2394b873a5370649d2fe2424ecf36087>`() const;
		virtual :ref:`PotCaps<doxid-structrgpot_1_1_pot_caps>` :ref:`caps<doxid-classrgpot_1_1_z_b_l_pot_1a6f7a87dabb1a420a62a03f5305a0d27d>`() const;
		void :ref:`forceImpl<doxid-classrgpot_1_1_z_b_l_pot_1a882d16ac5ac327e63c95a5d4c05c8fad>`(const :ref:`ForceInput<doxid-structrgpot_1_1_force_input>`& in, :ref:`ForceOut<doxid-structrgpot_1_1_force_out>`* out) const;
	};
.. _details-classrgpot_1_1_z_b_l_pot:

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

Universal screened nuclear repulsion with a switched cutoff.

Every pair within ``cut_global`` contributes, with vectors taken straight from the coordinates: ``opt.periodic`` is off in all three directions, so the pair scan never folds a separation into the cell. Pairs come from the shared ``:ref:`rgpot::nlist::PairListCache <doxid-classrgpot_1_1nlist_1_1_pair_list_cache>```, and the per-species coefficient tables are built once per species set.

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

.. index:: pair: function; ZBLPot
.. _doxid-classrgpot_1_1_z_b_l_pot_1ad807b1d6fd4135336c7e6cc86a1b6e77:

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

	ZBLPot(const :ref:`ZBLConfig<doxid-structrgpot_1_1_z_b_l_config>`& c)

Constructs the potential from its cutoff pair.



.. rubric:: Parameters:

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

	*
		- c

		- Configuration; requires 0 < cut_inner < cut_global.

	*
		- std::invalid_argument

		- when the cutoff ordering is violated.

Methods
-------

.. index:: pair: function; paramsKey
.. _doxid-classrgpot_1_1_z_b_l_pot_1a2394b873a5370649d2fe2424ecf36087:

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

	virtual uint64_t paramsKey() const

Fingerprint of the potential's parameter set.

Mixed into the result-cache key so results never cross parameter sets. Implementations hash their config field by field (see :ref:`ParamHash.hpp <doxid-_param_hash_8hpp_source>`) plus a kernel-version salt that changes whenever the numerics change. The default (0) suits parameter-free potentials whose numerics never changed.

.. index:: pair: function; caps
.. _doxid-classrgpot_1_1_z_b_l_pot_1a6f7a87dabb1a420a62a03f5305a0d27d:

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

	virtual :ref:`PotCaps<doxid-structrgpot_1_1_pot_caps>` caps() const

Free boundaries: the kernel ignores the cell and never applies the minimum image convention.

.. index:: pair: function; forceImpl
.. _doxid-classrgpot_1_1_z_b_l_pot_1a882d16ac5ac327e63c95a5d4c05c8fad:

.. 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 the forces and energy for a given configuration.



.. rubric:: Parameters:

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

	*
		- in

		- Structure containing coordinates and cell info.

	*
		- out

		- Pointer to the results structure.



.. rubric:: Returns:

Void.