.. index:: pair: class; rgpot::UmaPot
.. _doxid-classrgpot_1_1_uma_pot:

class rgpot::UmaPot
===================

.. toctree::
	:hidden:

	struct_rgpot_UmaPot_Impl.rst

Overview
~~~~~~~~

UMA / OMol calculator: vesin neighbor list + AOTI package. :ref:`More...<details-classrgpot_1_1_uma_pot>`


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

	#include <UmaPot.hpp>
	
	class UmaPot: public rgpot::Potential< UmaPot > {
	public:
		// structs
	
		struct :ref:`Impl<doxid-structrgpot_1_1_uma_pot_1_1_impl>`;

		// construction
	
		:target:`UmaPot<doxid-classrgpot_1_1_uma_pot_1a655f387a6d62f042eaeb31419abb4563>`(const :ref:`UmaConfig<doxid-structrgpot_1_1_uma_config>`& config);
		:target:`UmaPot<doxid-classrgpot_1_1_uma_pot_1aa6caa9c21cd941376b2acbf511af6458>`(const UmaPot&);
		:target:`~UmaPot<doxid-classrgpot_1_1_uma_pot_1abe2012c2c7c058e8db383782e6b4ed1d>`();

		// methods
	
		UmaPot& :target:`operator=<doxid-classrgpot_1_1_uma_pot_1a71b69e63cef0f518023d3be5d351b912>`(const UmaPot&);
		void :target:`forceImpl<doxid-classrgpot_1_1_uma_pot_1aded12525fdbb0d25eefdcd9d9c23f159>`(const :ref:`ForceInput<doxid-structrgpot_1_1_force_input>`& in, :ref:`ForceOut<doxid-structrgpot_1_1_force_out>`* out) const;
		void :ref:`forceBatchImpl<doxid-classrgpot_1_1_uma_pot_1adba21af630a10ae2db55f615b0fdc445>`(const :ref:`ForceBatch<doxid-structrgpot_1_1_force_batch>`& batch) const;
		virtual :ref:`PotCaps<doxid-structrgpot_1_1_pot_caps>` :ref:`caps<doxid-classrgpot_1_1_uma_pot_1a019bb20075a03501bca579f1000da723>`() const;
		const :ref:`UmaConfig<doxid-structrgpot_1_1_uma_config>`& :target:`config<doxid-classrgpot_1_1_uma_pot_1aa19325e9a74bb5c0b2f11705b20e6f03>`() const;
		void :target:`setChargeSpin<doxid-classrgpot_1_1_uma_pot_1a58c1104e4bb45668135c173868eb83be>`(int charge, int spin);
		virtual uint64_t :ref:`paramsKey<doxid-classrgpot_1_1_uma_pot_1aec8956d8d8fbc5af49d2b69f3e622d5b>`() const;
	};
.. _details-classrgpot_1_1_uma_pot:

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

UMA / OMol calculator: vesin neighbor list + AOTI package.

Loads an AOTInductor ``.pt2`` exported by ``scripts/export_uma_aoti.py``. Each force call builds a fairchem-convention edge list with vesin and runs the compiled graph. Charge and spin are per-call tensor inputs.

Methods
-------

.. index:: pair: function; forceBatchImpl
.. _doxid-classrgpot_1_1_uma_pot_1adba21af630a10ae2db55f615b0fdc445:

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

	void forceBatchImpl(const :ref:`ForceBatch<doxid-structrgpot_1_1_force_batch>`& batch) const

One AOTI call per chunk of up to the package's batch_max same-composition systems (a NEB band). Band packages carry only the batched graph, so a lone system is padded to two.

.. index:: pair: function; caps
.. _doxid-classrgpot_1_1_uma_pot_1a019bb20075a03501bca579f1000da723:

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

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

Concurrency and evaluation capabilities of this potential.

Multi-threaded callers (NEB images, dimer endpoints) derive their sharing and cloning policy from this instead of hard-coded lists.

.. index:: pair: function; paramsKey
.. _doxid-classrgpot_1_1_uma_pot_1aec8956d8d8fbc5af49d2b69f3e622d5b:

.. 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.