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