lammps-sys 0.6.0

/* -*- 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.
------------------------------------------------------------------------- */

/* ----------------------------------------------------------------------
   Contributing authors: William McDoniel (RWTH Aachen University)
------------------------------------------------------------------------- */

#ifdef KSPACE_CLASS

KSpaceStyle(pppm/disp/intel,PPPMDispIntel)

#else

#ifndef LMP_PPPMINTEL_DISP_H
#define LMP_PPPMINTEL_DISP_H

#include "pppm_disp.h"
#include "fix_intel.h"

namespace LAMMPS_NS {

  class PPPMDispIntel : public PPPMDisp {
  public:
    PPPMDispIntel(class LAMMPS *);
    virtual ~PPPMDispIntel();
    virtual void init();
    virtual void compute(int, int);

    #ifdef _LMP_INTEL_OFFLOAD
    int use_base();
    #endif

  protected:
    FixIntel *fix;

    int _use_lrt;
    FFT_SCALAR **perthread_density;
    FFT_SCALAR *particle_ekx;
    FFT_SCALAR *particle_eky;
    FFT_SCALAR *particle_ekz;
    FFT_SCALAR *particle_ekx0;
    FFT_SCALAR *particle_eky0;
    FFT_SCALAR *particle_ekz0;
    FFT_SCALAR *particle_ekx1;
    FFT_SCALAR *particle_eky1;
    FFT_SCALAR *particle_ekz1;
    FFT_SCALAR *particle_ekx2;
    FFT_SCALAR *particle_eky2;
    FFT_SCALAR *particle_ekz2;
    FFT_SCALAR *particle_ekx3;
    FFT_SCALAR *particle_eky3;
    FFT_SCALAR *particle_ekz3;
    FFT_SCALAR *particle_ekx4;
    FFT_SCALAR *particle_eky4;
    FFT_SCALAR *particle_ekz4;
    FFT_SCALAR *particle_ekx5;
    FFT_SCALAR *particle_eky5;
    FFT_SCALAR *particle_ekz5;
    FFT_SCALAR *particle_ekx6;
    FFT_SCALAR *particle_eky6;
    FFT_SCALAR *particle_ekz6;



    int _use_table;
    int rho_points;
    FFT_SCALAR **rho_lookup;
    FFT_SCALAR **rho6_lookup;
    FFT_SCALAR **drho_lookup;
    FFT_SCALAR **drho6_lookup;
    FFT_SCALAR half_rho_scale, half_rho_scale_plus;

    int _use_packing;


    #ifdef _LMP_INTEL_OFFLOAD
    int _use_base;
    #endif

    template<class flt_t, class acc_t>
    void particle_map(double, double, double,
                      double, int **, int, int,
                      int, int, int,
                      int, int, int,
                      IntelBuffers<flt_t,acc_t> *buffers);

    template<class flt_t, class acc_t, int use_table>
    void make_rho_c(IntelBuffers<flt_t,acc_t> *buffers);
    template<class flt_t, class acc_t>
    void make_rho_c(IntelBuffers<flt_t,acc_t> *buffers) {
      if (_use_table == 1) {
        make_rho_c<flt_t,acc_t,1>(buffers);
      } else {
        make_rho_c<flt_t,acc_t,0>(buffers);
      }
    }

    template<class flt_t, class acc_t, int use_table>
    void make_rho_g(IntelBuffers<flt_t,acc_t> *buffers);
    template<class flt_t, class acc_t>
    void make_rho_g(IntelBuffers<flt_t,acc_t> *buffers) {
      if (_use_table == 1) {
        make_rho_g<flt_t,acc_t,1>(buffers);
      } else {
        make_rho_g<flt_t,acc_t,0>(buffers);
      }
    }

    template<class flt_t, class acc_t, int use_table>
    void make_rho_a(IntelBuffers<flt_t,acc_t> *buffers);
    template<class flt_t, class acc_t>
    void make_rho_a(IntelBuffers<flt_t,acc_t> *buffers) {
      if (_use_table == 1) {
        make_rho_a<flt_t,acc_t,1>(buffers);
      } else {
        make_rho_a<flt_t,acc_t,0>(buffers);
      }
    }


    template<class flt_t, class acc_t, int use_table>
    void make_rho_none(IntelBuffers<flt_t,acc_t> *buffers);
    template<class flt_t, class acc_t>
    void make_rho_none(IntelBuffers<flt_t,acc_t> *buffers) {
      if (_use_table == 1) {
        make_rho_none<flt_t,acc_t,1>(buffers);
      } else {
        make_rho_none<flt_t,acc_t,0>(buffers);
      }
    }


    template<class flt_t, class acc_t, int use_table>
    void fieldforce_c_ik(IntelBuffers<flt_t,acc_t> *buffers);
    template<class flt_t, class acc_t>
    void fieldforce_c_ik(IntelBuffers<flt_t,acc_t> *buffers) {
      if (_use_table == 1) {
        fieldforce_c_ik<flt_t,acc_t,1>(buffers);
      } else {
        fieldforce_c_ik<flt_t,acc_t,0>(buffers);
      }
    }

    template<class flt_t, class acc_t, int use_table>
    void fieldforce_c_ad(IntelBuffers<flt_t,acc_t> *buffers);
    template<class flt_t, class acc_t>
    void fieldforce_c_ad(IntelBuffers<flt_t,acc_t> *buffers) {
      if (_use_table == 1) {
        fieldforce_c_ad<flt_t,acc_t,1>(buffers);
      } else {
        fieldforce_c_ad<flt_t,acc_t,0>(buffers);
      }
    }

    template<class flt_t, class acc_t, int use_table>
    void fieldforce_g_ik(IntelBuffers<flt_t,acc_t> *buffers);
    template<class flt_t, class acc_t>
    void fieldforce_g_ik(IntelBuffers<flt_t,acc_t> *buffers) {
      if (_use_table == 1) {
        fieldforce_g_ik<flt_t,acc_t,1>(buffers);
      } else {
        fieldforce_g_ik<flt_t,acc_t,0>(buffers);
      }
    }

    template<class flt_t, class acc_t, int use_table>
    void fieldforce_g_ad(IntelBuffers<flt_t,acc_t> *buffers);
    template<class flt_t, class acc_t>
    void fieldforce_g_ad(IntelBuffers<flt_t,acc_t> *buffers) {
      if (_use_table == 1) {
        fieldforce_g_ad<flt_t,acc_t,1>(buffers);
      } else {
        fieldforce_g_ad<flt_t,acc_t,0>(buffers);
      }
    }

    template<class flt_t, class acc_t, int use_table>
    void fieldforce_a_ik(IntelBuffers<flt_t,acc_t> *buffers);
    template<class flt_t, class acc_t>
    void fieldforce_a_ik(IntelBuffers<flt_t,acc_t> *buffers) {
      if (_use_table == 1) {
        fieldforce_a_ik<flt_t,acc_t,1>(buffers);
      } else {
        fieldforce_a_ik<flt_t,acc_t,0>(buffers);
      }
    }

    template<class flt_t, class acc_t, int use_table>
    void fieldforce_a_ad(IntelBuffers<flt_t,acc_t> *buffers);
    template<class flt_t, class acc_t>
    void fieldforce_a_ad(IntelBuffers<flt_t,acc_t> *buffers) {
      if (_use_table == 1) {
        fieldforce_a_ad<flt_t,acc_t,1>(buffers);
      } else {
        fieldforce_a_ad<flt_t,acc_t,0>(buffers);
      }
    }
    template<class flt_t, class acc_t, int use_table>
    void fieldforce_none_ik(IntelBuffers<flt_t,acc_t> *buffers);
     template<class flt_t, class acc_t>
    void fieldforce_none_ik(IntelBuffers<flt_t,acc_t> *buffers) {
      if (_use_table == 1) {
        fieldforce_none_ik<flt_t,acc_t,1>(buffers);
      } else {
        fieldforce_none_ik<flt_t,acc_t,0>(buffers);
      }
    }

    template<class flt_t, class acc_t, int use_table>
    void fieldforce_none_ad(IntelBuffers<flt_t,acc_t> *buffers);
    template<class flt_t, class acc_t>
    void fieldforce_none_ad(IntelBuffers<flt_t,acc_t> *buffers) {
      if (_use_table == 1) {
        fieldforce_none_ad<flt_t,acc_t,1>(buffers);
      } else {
        fieldforce_none_ad<flt_t,acc_t,0>(buffers);
      }
    }

    void precompute_rho();

  };

}
#endif
#endif