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add support for single() and r-RESPA to pair style zero

This commit is contained in:
Axel Kohlmeyer 2019-10-15 17:22:27 -04:00
parent f3b2ec80af
commit b9727e0dfa
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GPG Key ID: D9B44E93BF0C375A
2 changed files with 20 additions and 1 deletions
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19
src/pair_zero.cpp
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@ -31,6 +31,8 @@ using namespace LAMMPS_NS;
PairZero::PairZero(LAMMPS *lmp) : Pair(lmp) {
coeffflag=1;
writedata=1;
single_enable=1;
respa_enable=1;
}
/* ---------------------------------------------------------------------- */
@ -49,10 +51,16 @@ PairZero::~PairZero()
void PairZero::compute(int eflag, int vflag)
{
ev_init(eflag,vflag);
if (vflag_fdotr) virial_fdotr_compute();
}
/* ---------------------------------------------------------------------- */
void PairZero::compute_outer(int eflag, int vflag)
{
ev_init(eflag,vflag);
}
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */
@ -227,4 +235,13 @@ void PairZero::write_data_all(FILE *fp)
fprintf(fp,"%d %d %g\n",i,j,cut[i][j]);
}
/* ---------------------------------------------------------------------- */
double PairZero::single(int /*i*/, int /*j*/, int /* itype */, int /* jtype */,
double /* rsq */, double /*factor_coul*/,
double /* factor_lj */, double &fforce)
{
fforce = 0.0;
return 0.0;
}

2
src/pair_zero.h
View File

@ -39,6 +39,7 @@ class PairZero : public Pair {
PairZero(class LAMMPS *);
virtual ~PairZero();
virtual void compute(int, int);
virtual void compute_outer(int, int);
void settings(int, char **);
void coeff(int, char **);
double init_one(int, int);
@ -48,6 +49,7 @@ class PairZero : public Pair {
void read_restart_settings(FILE *);
void write_data(FILE *);
void write_data_all(FILE *);
double single(int, int, int, int, double, double, double, double &);
protected:
double cut_global;