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

restore variable declaration

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-04-23 16:32:39 -04:00
parent 15ce976dba
commit b7272bbbf7
2 changed files with 4 additions and 4 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
src/KSPACE/pair_buck_long_coul_long.cpp
View File

@ -548,10 +548,10 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag)
r*expr*buck1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq; r*expr*buck1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
if (eflag) evdwl = expr*buckai[typej]-g6*((a2+1.0)*a2+0.5)*x2; if (eflag) evdwl = expr*buckai[typej]-g6*((a2+1.0)*a2+0.5)*x2;
} else { // special case } else { // special case
double f = special_lj[ni], t = rn*(1.0-f); double fc = special_lj[ni], t = rn*(1.0-fc);
force_buck = f*r*expr*buck1i[typej]- force_buck = fc*r*expr*buck1i[typej]-
g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*buck2i[typej]; g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*buck2i[typej];
if (eflag) evdwl = f*expr*buckai[typej] - if (eflag) evdwl = fc*expr*buckai[typej] -
g6*((a2+1.0)*a2+0.5)*x2+t*buckci[typej]; g6*((a2+1.0)*a2+0.5)*x2+t*buckci[typej];
} }
} else { //table real space } else { //table real space

2
src/variable.cpp
View File

@ -1894,7 +1894,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
} else if (strncmp(word,"v_",2) == 0) { } else if (strncmp(word,"v_",2) == 0) {
ivar = find(word+2); int ivar = find(word+2);
if (ivar < 0) if (ivar < 0)
print_var_error(FLERR,fmt::format("Invalid variable reference " print_var_error(FLERR,fmt::format("Invalid variable reference "
"{} in variable formula",word),ivar); "{} in variable formula",word),ivar);