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This commit is contained in:
Axel Kohlmeyer
2021-01-04 23:03:56 -05:00
parent 7ca7dfe179
commit 2e0ae2c810
6 changed files with 12 additions and 12 deletions
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4
src/MANYBODY/pair_tersoff.cpp
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@ -206,7 +206,7 @@ void PairTersoff::compute(int eflag, int vflag)
delr1[2] = x[j][2] - ztmp;
rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
if (shift_flag)
if (shift_flag)
rsq1 += shift*shift + 2*sqrt(rsq1)*shift;
if (rsq1 >= params[iparam_ij].cutsq) continue;
@ -230,7 +230,7 @@ void PairTersoff::compute(int eflag, int vflag)
delr2[2] = x[k][2] - ztmp;
rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
if (shift_flag)
if (shift_flag)
rsq2 += shift*shift + 2*sqrt(rsq2)*shift;
if (rsq2 >= params[iparam_ijk].cutsq) continue;

4
src/MANYBODY/pair_tersoff.h
View File

@ -66,7 +66,7 @@ class PairTersoff : public Pair {
int maxshort; // size of short neighbor list array
int *neighshort; // short neighbor list array
int shift_flag; // flag to turn on/off shift
int shift_flag; // flag to turn on/off shift
double shift; // negative change in equilibrium bond length
virtual void allocate();
@ -86,7 +86,7 @@ class PairTersoff : public Pair {
virtual double ters_bij(double, Param *);
virtual double ters_bij_d(double, Param *);
virtual void ters_zetaterm_d(double, double *, double, double,
virtual void ters_zetaterm_d(double, double *, double, double,
double *, double, double,
double *, double *, double *, Param *);
void costheta_d(double *, double, double *, double,

2
src/MANYBODY/pair_tersoff_mod.h
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@ -41,7 +41,7 @@ class PairTersoffMOD : public PairTersoff {
double ters_fc_d(double, Param *);
double ters_bij(double, Param *);
double ters_bij_d(double, Param *);
void ters_zetaterm_d(double, double *, double, double,
void ters_zetaterm_d(double, double *, double, double,
double *, double, double,
double *, double *, double *, Param *);

6
src/USER-OMP/pair_tersoff_mod_c_omp.cpp
View File

@ -181,7 +181,7 @@ void PairTersoffMODCOMP::eval(int iifrom, int iito, ThrData * const thr)
delr1[2] = x[j].z - ztmp;
rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
if (shift_flag)
if (shift_flag)
rsq1 += shift*shift + 2*sqrt(rsq1)*shift;
if (rsq1 > params[iparam_ij].cutsq) continue;
@ -206,7 +206,7 @@ void PairTersoffMODCOMP::eval(int iifrom, int iito, ThrData * const thr)
delr2[2] = x[k].z - ztmp;
rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
if (shift_flag)
if (shift_flag)
rsq2 += shift*shift + 2*sqrt(rsq2)*shift;
if (rsq2 > params[iparam_ijk].cutsq) continue;
@ -220,7 +220,7 @@ void PairTersoffMODCOMP::eval(int iifrom, int iito, ThrData * const thr)
// pairwise force due to zeta
force_zeta(&params[iparam_ij],rsq1,zeta_ij,fforce,prefactor,EFLAG,evdwl);
fpair = fforce*r1inv;
fxtmp += delr1[0]*fpair;

4
src/USER-OMP/pair_tersoff_mod_omp.cpp
View File

@ -183,7 +183,7 @@ void PairTersoffMODOMP::eval(int iifrom, int iito, ThrData * const thr)
delr1[2] = x[j].z - ztmp;
rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
if (shift_flag)
if (shift_flag)
rsq1 += shift*shift + 2*sqrt(rsq1)*shift;
if (rsq1 > params[iparam_ij].cutsq) continue;
@ -208,7 +208,7 @@ void PairTersoffMODOMP::eval(int iifrom, int iito, ThrData * const thr)
delr2[2] = x[k].z - ztmp;
rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
if (shift_flag)
if (shift_flag)
rsq2 += shift*shift + 2*sqrt(rsq2)*shift;
if (rsq2 > params[iparam_ijk].cutsq) continue;

4
src/USER-OMP/pair_tersoff_omp.cpp
View File

@ -191,7 +191,7 @@ void PairTersoffOMP::eval(int iifrom, int iito, ThrData * const thr)
delr1[2] = x[j].z - ztmp;
rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
if (shift_flag)
if (shift_flag)
rsq1 += shift*shift + 2*sqrt(rsq1)*shift;
if (rsq1 >= params[iparam_ij].cutsq) continue;
@ -215,7 +215,7 @@ void PairTersoffOMP::eval(int iifrom, int iito, ThrData * const thr)
delr2[2] = x[k].z - ztmp;
rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
if (shift_flag)
if (shift_flag)
rsq2 += shift*shift + 2*sqrt(rsq2)*shift;
if (rsq2 >= params[iparam_ijk].cutsq) continue;