ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13616 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2015-07-16 22:30:07 +00:00
parent e4e7165fd2
commit 6295fc6908
17 changed files with 1187 additions and 21 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
src/USER-MISC/pair_tersoff_table.cpp
View File

@ -557,7 +557,7 @@ void PairTersoffTable::deallocateGrids()
void PairTersoffTable::allocateGrids(void)
{
int i, j, l;
int i, j, k, l;
int numGridPointsExponential, numGridPointsGtetaFunction, numGridPointsOneCutoffFunction;
int numGridPointsNotOneCutoffFunction, numGridPointsCutoffFunction, numGridPointsBetaZetaPower;
@ -634,9 +634,9 @@ void PairTersoffTable::allocateGrids(void)
zeta_max = MAX(zeta_max,numGridPointsBetaZetaPower);
for (j=0; j<nelements; j++) {
for (j=0; j<nelements; j++) {
for (k=0; k<nelements; k++) {
int ijparam = elem2param[i][j][j];
int ijparam = elem2param[i][j][k];
double cutoffR = params[ijparam].cutoffR;
double cutoffS = params[ijparam].cutoffS;