jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8790 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-09-14 19:20:59 +00:00
parent 4cdd76ed6d
commit 0a3b68b5fa
2 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/KSPACE/pair_born_coul_long.cpp
View File

@ -284,7 +284,7 @@ double PairBornCoulLong::init_one(int i, int j)
born3[i][j] = 8.0*d[i][j]; born3[i][j] = 8.0*d[i][j];
if (offset_flag) { if (offset_flag) {
double rexp = exp((sigma[i][j]-cut[i][j])*rhoinv[i][j]); double rexp = exp((sigma[i][j]-cut_lj[i][j])*rhoinv[i][j]);
offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0) + offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0) +
d[i][j]/pow(cut_lj[i][j],8.0); d[i][j]/pow(cut_lj[i][j],8.0);
} else offset[i][j] = 0.0; } else offset[i][j] = 0.0;

2
src/pair_born_coul_wolf.cpp
View File

@ -303,7 +303,7 @@ double PairBornCoulWolf::init_one(int i, int j)
born3[i][j] = 8.0*d[i][j]; born3[i][j] = 8.0*d[i][j];
if (offset_flag) { if (offset_flag) {
double rexp = exp((sigma[i][j]-cut[i][j])*rhoinv[i][j]); double rexp = exp((sigma[i][j]-cut_lj[i][j])*rhoinv[i][j]);
offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0) offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0)
+ d[i][j]/pow(cut_lj[i][j],8.0); + d[i][j]/pow(cut_lj[i][j],8.0);
} else offset[i][j] = 0.0; } else offset[i][j] = 0.0;