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lammps/src/USER-INTEL/pair_eam_intel.h
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pair_eam_intel.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(eam/intel,PairEAMIntel)
#else
#ifndef LMP_PAIR_EAM_INTEL_H
#define LMP_PAIR_EAM_INTEL_H
#include <stdio.h>
#include "pair_eam.h"
#include "fix_intel.h"
namespace LAMMPS_NS {
class PairEAMIntel : public PairEAM {
public:
friend class FixSemiGrandCanonicalMC; // Alex Stukowski option
PairEAMIntel(class LAMMPS *);
virtual ~PairEAMIntel();
virtual void compute(int, int);
void init_style();
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
protected:
FixIntel *fix;
int _cop, _onetype, _ccache_stride;
float *fp_float;
template <class flt_t>
int pack_forward_comm(int, int *, double *, flt_t *);
template <class flt_t>
void unpack_forward_comm(int, int, double *, flt_t *);
template <class flt_t> class ForceConst;
template <class flt_t, class acc_t>
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
template <int ONETYPE, int EFLAG, int NEWTON_PAIR, class flt_t,
class acc_t>
void eval(const int offload, const int vflag,
IntelBuffers<flt_t,acc_t> * buffers,
const ForceConst<flt_t> &fc, const int astart, const int aend);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t, acc_t> *buffers);
// ----------------------------------------------------------------------
template <class flt_t>
class ForceConst {
public:
typedef struct { flt_t a, b, c, d; } fc_packed1;
typedef struct { flt_t a, b, c, d, e, f, g, h; } fc_packed2;
flt_t **scale_f;
fc_packed1 *rhor_spline_f, *rhor_spline_e;
fc_packed1 *frho_spline_f, *frho_spline_e;
fc_packed2 *z2r_spline_t;
ForceConst() : _ntypes(0), _nr(0) {}
~ForceConst() { set_ntypes(0, 0, 0, NULL, _cop); }
void set_ntypes(const int ntypes, const int nr, const int nrho,
Memory *memory, const int cop);
inline int rhor_jstride() const { return _nr; }
inline int rhor_istride() const { return _nr * _ntypes; }
inline int frho_stride() const { return _nrho; }
private:
int _ntypes, _nr, _nrho, _cop;
Memory *_memory;
};
ForceConst<float> force_const_single;
ForceConst<double> force_const_double;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: The 'package intel' command is required for /intel styles
Self-explanatory.
*/
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