namespace rgpot_fehe_capi

Overview

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

namespace rgpot_fehe_capi {
 
// global functions
 
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);
 
} // namespace rgpot_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

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.