.. index:: pair: struct; rgpot::ForceBatch
.. _doxid-structrgpot_1_1_force_batch:

struct rgpot::ForceBatch
========================

.. toctree::
	:hidden:

Overview
~~~~~~~~

One batch of independent systems for a single evaluation call. :ref:`More...<details-structrgpot_1_1_force_batch>`


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

	#include <ForceStructs.hpp>
	
	struct ForceBatch {
		// fields
	
		size_t :ref:`nSystems<doxid-structrgpot_1_1_force_batch_1a5f2b0902499fe59ba63fb256ecbcc42b>`;
		const :ref:`ForceInput<doxid-structrgpot_1_1_force_input>`* :ref:`in<doxid-structrgpot_1_1_force_batch_1a33c47afc6e55da460075389ed5b82f65>`;
		:ref:`ForceOut<doxid-structrgpot_1_1_force_out>`* :ref:`out<doxid-structrgpot_1_1_force_batch_1a3a1062f4608c5b7209c1ef3ab2e66b78>`;
	};
.. _details-structrgpot_1_1_force_batch:

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

One batch of independent systems for a single evaluation call.

Systems in a batch share nothing: each carries its own atom count, cell and species list, so a caller may batch NEB images of one system or a set of unrelated structures. ``in`` and ``out`` are parallel arrays of length ``nSystems``, and ``out[i]`` corresponds to ``in[i]``.

The caller owns both arrays and every buffer they point at, including each ``out[i].F``, which must have room for ``3 * in[i].nAtoms`` doubles.

Fields
------

.. index:: pair: variable; nSystems
.. _doxid-structrgpot_1_1_force_batch_1a5f2b0902499fe59ba63fb256ecbcc42b:

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

	size_t nSystems

Number of independent systems in this batch.

.. index:: pair: variable; in
.. _doxid-structrgpot_1_1_force_batch_1a33c47afc6e55da460075389ed5b82f65:

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

	const :ref:`ForceInput<doxid-structrgpot_1_1_force_input>`* in

Array of nSystems inputs.

.. index:: pair: variable; out
.. _doxid-structrgpot_1_1_force_batch_1a3a1062f4608c5b7209c1ef3ab2e66b78:

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

	:ref:`ForceOut<doxid-structrgpot_1_1_force_out>`* out

Array of nSystems result slots.