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pppm_tip4p_omp.h
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Sun, Jul 14, 04:12

pppm_tip4p_omp.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 KSPACE_CLASS
KSpaceStyle(pppm/tip4p/omp,PPPMTIP4POMP)
#else
#ifndef LMP_PPPM_TIP4P_OMP_H
#define LMP_PPPM_TIP4P_OMP_H
#include "pppm_tip4p.h"
#include "thr_omp.h"
namespace LAMMPS_NS {
class PPPMTIP4POMP : public PPPMTIP4P, public ThrOMP {
public:
PPPMTIP4POMP(class LAMMPS *, int, char **);
virtual ~PPPMTIP4POMP () {};
virtual void compute(int, int);
protected:
virtual void allocate();
virtual void deallocate();
virtual void compute_gf_ik();
virtual void compute_gf_ad();
virtual void particle_map();
virtual void make_rho(); // XXX: not (yet) multi-threaded
virtual void fieldforce_ik();
virtual void fieldforce_ad();
// virtual void fieldforce_peratom(); XXX: need to benchmark first.
private:
void compute_rho1d_thr(FFT_SCALAR * const * const, const FFT_SCALAR &,
const FFT_SCALAR &, const FFT_SCALAR &);
void compute_drho1d_thr(FFT_SCALAR * const * const, const FFT_SCALAR &,
const FFT_SCALAR &, const FFT_SCALAR &);
void find_M_thr(const int, int &, int &, dbl3_t &);
// void slabcorr(int); // XXX: not (yet) multi-threaded
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Kspace style pppm/tip4p/omp requires newton on
Self-explanatory.
*/

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