.. index:: pair: namespace; rgpot_fehe_capi
.. _doxid-namespacergpot__fehe__capi:

namespace rgpot_fehe_capi
=========================

.. toctree::
	:hidden:

Overview
~~~~~~~~

C entry point for the Fe-He embedded-atom potential. :ref:`More...<details-namespacergpot__fehe__capi>`


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

	
	namespace rgpot_fehe_capi {

	// global functions

	integer(c_int) function, public :ref:`rgpot_fehe_force<doxid-namespacergpot__fehe__capi_1a6b1863b2c0eee5cd2191e0ffc3957fbf>`(integer(c_int), intent(in), value natoms, real(c_double), dimension(3, natoms), intent(in) positions, integer(c_int), dimension(natoms), intent(in) atomic_numbers, real(c_double), dimension(3, 3), intent(in) cell, real(c_double), dimension(3, natoms), intent(out) forces, real(c_double), intent(out) energy);

	} // namespace rgpot_fehe_capi
.. _details-namespacergpot__fehe__capi:

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

C entry point for the Fe-He embedded-atom potential.

Only ``bind(c)`` names leave this library; the physics module exports no external symbols of its own that C could collide with. The neighbour table lives here, saved across calls so vesin reuses its buffers.

This potential is a mixture, so the entry point takes an atomic-number array alongside the positions. Iron (26) and helium (2) are the only numbers it accepts; anything else returns non-zero with a message naming the offending atom.

Global Functions
----------------

.. index:: pair: function; rgpot_fehe_force
.. _doxid-namespacergpot__fehe__capi_1a6b1863b2c0eee5cd2191e0ffc3957fbf:

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

	integer(c_int) function, public rgpot_fehe_force(integer(c_int), intent(in), value natoms, real(c_double), dimension(3, natoms), intent(in) positions, integer(c_int), dimension(natoms), intent(in) atomic_numbers, real(c_double), dimension(3, 3), intent(in) cell, real(c_double), dimension(3, natoms), intent(out) forces, real(c_double), intent(out) energy)

Evaluate Fe-He forces and energy.

``positions`` and ``forces`` are ``3 * natoms`` doubles, x/y/z interleaved; ``atomic_numbers`` is ``natoms`` ints, one per atom, in the same order; ``cell`` is nine doubles, row-major, one cell vector per row. Returns zero on success, non-zero on failure with the message available through ``rgpot_fortran_last_error``.