48aa45f7f0
Resolved Conflicts (i hope): src/REPLICA/neb.cpp src/REPLICA/prd.cpp src/REPLICA/tad.cpp src/REPLICA/verlet_split.cpp src/USER-CUDA/atom_vec_angle_cuda.h src/USER-CUDA/atom_vec_atomic_cuda.h src/USER-CUDA/atom_vec_charge_cuda.h src/USER-CUDA/atom_vec_full_cuda.h src/USER-CUDA/compute_pe_cuda.h src/USER-CUDA/compute_pressure_cuda.h src/USER-CUDA/compute_temp_cuda.h src/USER-CUDA/compute_temp_partial_cuda.h src/USER-CUDA/cuda.cpp src/USER-CUDA/cuda.h src/USER-CUDA/cuda_data.h src/USER-CUDA/cuda_neigh_list.h src/USER-CUDA/fft3d_cuda.h src/USER-CUDA/fft3d_wrap_cuda.h src/USER-CUDA/fix_addforce_cuda.h src/USER-CUDA/fix_aveforce_cuda.h src/USER-CUDA/fix_enforce2d_cuda.h src/USER-CUDA/fix_freeze_cuda.h src/USER-CUDA/fix_gravity_cuda.h src/USER-CUDA/fix_nve_cuda.h src/USER-CUDA/fix_set_force_cuda.h src/USER-CUDA/fix_temp_berendsen_cuda.h src/USER-CUDA/fix_temp_rescale_cuda.h src/USER-CUDA/fix_temp_rescale_limit_cuda.h src/USER-CUDA/fix_viscous_cuda.h src/USER-CUDA/pair_born_coul_long_cuda.h src/USER-CUDA/pair_buck_coul_cut_cuda.h src/USER-CUDA/pair_buck_coul_long_cuda.h src/USER-CUDA/pair_buck_cuda.h src/USER-CUDA/pair_cg_cmm_coul_cut_cuda.cpp src/USER-CUDA/pair_cg_cmm_coul_cut_cuda.h src/USER-CUDA/pair_cg_cmm_coul_debye_cuda.cpp src/USER-CUDA/pair_cg_cmm_coul_debye_cuda.h src/USER-CUDA/pair_cg_cmm_coul_long_cuda.cpp src/USER-CUDA/pair_cg_cmm_coul_long_cuda.h src/USER-CUDA/pair_cg_cmm_cuda.cpp src/USER-CUDA/pair_cg_cmm_cuda.h src/USER-CUDA/pair_eam_cuda.h src/USER-CUDA/pair_gran_hooke_cuda.h src/USER-CUDA/pair_lj96_cut_cuda.h src/USER-CUDA/pair_lj_charmm_coul_charmm_cuda.h src/USER-CUDA/pair_lj_charmm_coul_charmm_implicit_cuda.h src/USER-CUDA/pair_lj_charmm_coul_long_cuda.h src/USER-CUDA/pair_lj_class2_coul_cut_cuda.h src/USER-CUDA/pair_lj_class2_coul_long_cuda.h src/USER-CUDA/pair_lj_class2_cuda.h src/USER-CUDA/pair_lj_cut_coul_cut_cuda.h src/USER-CUDA/pair_lj_cut_coul_debye_cuda.h src/USER-CUDA/pair_lj_cut_coul_long_cuda.h src/USER-CUDA/pair_lj_cut_cuda.h src/USER-CUDA/pair_lj_cut_experimental_cuda.h src/USER-CUDA/pair_lj_expand_cuda.h src/USER-CUDA/pair_lj_gromacs_coul_gromacs_cuda.h src/USER-CUDA/pair_lj_gromacs_cuda.h src/USER-CUDA/pair_lj_sdk_coul_long_cuda.cpp src/USER-CUDA/pair_lj_sdk_coul_long_cuda.h src/USER-CUDA/pair_lj_sdk_cuda.h src/USER-CUDA/pair_lj_smooth_cuda.h src/USER-CUDA/pair_morse_cuda.h src/USER-CUDA/pair_sw_cuda.h src/USER-CUDA/pair_tersoff_cuda.h src/USER-CUDA/pair_tersoff_zbl_cuda.h src/USER-CUDA/pppm_cuda.h src/USER-CUDA/verlet_cuda.cpp src/USER-CUDA/verlet_cuda.h src/comm.cpp src/finish.cpp src/fix_rigid_nvt.h src/respa.cpp src/run.cpp
95 lines
2.6 KiB
C++
95 lines
2.6 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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/* ----------------------------------------------------------------------
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Contributing author: Luca Ferraro (CASPUR)
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email: luca.ferraro@caspur.it
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Tersoff Potential
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References:
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1) Tersoff, Phys. Rev. B 39, 5566 (1988)
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------------------------------------------------------------------------- */
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#ifdef PAIR_CLASS
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PairStyle(tersoff/table,PairTersoffTable)
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#else
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#ifndef LMP_PAIR_Tersoff_H
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#define LMP_PAIR_Tersoff_H
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairTersoffTable : public Pair {
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public:
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PairTersoffTable(class LAMMPS *);
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virtual ~PairTersoffTable();
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virtual void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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double init_one(int, int);
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void init_style();
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protected:
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struct Param {
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double lam1,lam2,lam3;
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double c,d,h;
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double gamma,powerm;
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double powern,beta;
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double biga,bigb,cutoffR, cutoffS;
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double cut,cutsq;
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int ielement,jelement,kelement;
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int powermint;
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};
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double cutmax; // max cutoff for all elements
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int nelements; // # of unique elements
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char **elements; // names of unique elements
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int ***elem2param; // mapping from element triplets to parameters
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int *map; // mapping from atom types to elements
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int nparams; // # of stored parameter sets
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int maxparam; // max # of parameter sets
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Param *params; // parameter set for an I-J-K interaction
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void allocate();
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void read_file(char *);
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void setup();
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// pre-loop coordination functions
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double **preGtetaFunction, **preGtetaFunctionDerived;
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double *preCutoffFunction, *preCutoffFunctionDerived;
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void allocatePreLoops(void);
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void deallocatePreLoops(void);
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// grids
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double minArgumentExponential;
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double *exponential, ***cutoffFunction, ***cutoffFunctionDerived;
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double **gtetaFunction, **gtetaFunctionDerived;
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double **betaZetaPower, **betaZetaPowerDerived;
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void allocateGrids(void);
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void deallocateGrids(void);
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};
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}
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#endif
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#endif
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