lammps/lib/cuda/pair_morse_cuda_kernel_nc.cu

/* ----------------------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator

   Original Version:
   http://lammps.sandia.gov, Sandia National Laboratories
   Steve Plimpton, sjplimp@sandia.gov

   See the README file in the top-level LAMMPS directory.

   -----------------------------------------------------------------------

   USER-CUDA Package and associated modifications:
   https://sourceforge.net/projects/lammpscuda/

   Christian Trott, christian.trott@tu-ilmenau.de
   Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
   Theoretical Physics II, University of Technology Ilmenau, Germany

   See the README file in the USER-CUDA directory.

   This software is distributed under the GNU General Public License.
------------------------------------------------------------------------- */
__device__ inline F_CFLOAT PairMorseCuda_Eval(const F_CFLOAT &rsq, const int ij_type, F_CFLOAT &factor_lj, int &eflag, ENERGY_CFLOAT &evdwl)
{
  const F_CFLOAT r = _SQRT_(rsq);
  const F_CFLOAT dr = r - _r0[ij_type];
  const F_CFLOAT dexp = _EXP_(-_alpha[ij_type] * dr);

  if(eflag) evdwl += factor_lj * (_d0[ij_type] * (dexp * dexp - F_F(2.0) * dexp)
                                    - _offset[ij_type]);

  return factor_lj * _morse1[ij_type] * (dexp * dexp - dexp) * (F_F(1.0) / r);
}