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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1113 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-11-02 14:42:28 +00:00
parent 552f1464cf
commit 100d5de45b
2 changed files with 3 additions and 8 deletions
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9
src/pair_yukawa.cpp
View File

@ -40,7 +40,6 @@ PairYukawa::~PairYukawa()
memory->destroy_2d_double_array(cut); memory->destroy_2d_double_array(cut);
memory->destroy_2d_double_array(a); memory->destroy_2d_double_array(a);
memory->destroy_2d_double_array(asq);
memory->destroy_2d_double_array(offset); memory->destroy_2d_double_array(offset);
} }
} }
@ -101,7 +100,7 @@ void PairYukawa::compute(int eflag, int vflag)
r = sqrt(rsq); r = sqrt(rsq);
rinv = 1.0/r; rinv = 1.0/r;
screening = exp(-kappa*r); screening = exp(-kappa*r);
forceyukawa = asq[itype][jtype] * screening * (kappa + rinv); forceyukawa = a[itype][jtype] * screening * (kappa + rinv);
fforce = factor_coul*forceyukawa * r2inv; fforce = factor_coul*forceyukawa * r2inv;
@ -153,7 +152,6 @@ void PairYukawa::allocate()
cut = memory->create_2d_double_array(n+1,n+1,"pair:cut"); cut = memory->create_2d_double_array(n+1,n+1,"pair:cut");
a = memory->create_2d_double_array(n+1,n+1,"pair:a"); a = memory->create_2d_double_array(n+1,n+1,"pair:a");
asq = memory->create_2d_double_array(n+1,n+1,"pair:asq");
offset = memory->create_2d_double_array(n+1,n+1,"pair:offset"); offset = memory->create_2d_double_array(n+1,n+1,"pair:offset");
} }
@ -220,14 +218,11 @@ double PairYukawa::init_one(int i, int j)
cut[i][j] = mix_distance(cut[i][i],cut[j][j]); cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
} }
asq[i][j] = a[i][j]*a[i][j];
if (offset_flag) { if (offset_flag) {
double screening = exp(-kappa * cut[i][j]); double screening = exp(-kappa * cut[i][j]);
offset[i][j] = a[i][j] * screening / cut[i][j]; offset[i][j] = a[i][j] * screening / cut[i][j];
} else offset[i][j] = 0.0; } else offset[i][j] = 0.0;
asq[j][i] = asq[i][j];
offset[j][i] = offset[i][j]; offset[j][i] = offset[i][j];
return cut[i][j]; return cut[i][j];
@ -321,7 +316,7 @@ void PairYukawa::single(int i, int j, int itype, int jtype, double rsq,
r = sqrt(rsq); r = sqrt(rsq);
rinv = 1.0/r; rinv = 1.0/r;
screening = exp(-kappa*r); screening = exp(-kappa*r);
forceyukawa = asq[itype][jtype] * screening * (kappa + rinv); forceyukawa = a[itype][jtype] * screening * (kappa + rinv);
one.fforce = factor_coul*forceyukawa * r2inv; one.fforce = factor_coul*forceyukawa * r2inv;
if (eflag) { if (eflag) {

2
src/pair_yukawa.h
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@ -35,7 +35,7 @@ class PairYukawa : public Pair {
private: private:
double cut_global; double cut_global;
double kappa; double kappa;
double **cut,**a,**asq,**offset; double **cut,**a,**offset;
void allocate(); void allocate();
}; };