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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2582 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-02-12 20:55:54 +00:00
parent 492e7d68d7
commit 6f78b74a9f
1 changed files with 6 additions and 1 deletions
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7
src/REAX/pair_reax.cpp
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@ -500,7 +500,6 @@ void PairREAX::coeff(int narg, char **arg)
continue; continue;
} }
map[i-2] = atoi(arg[i]); map[i-2] = atoi(arg[i]);
if (map[i-2] < 1) error->all("Incorrect args for pair coefficients");
} }
int n = atom->ntypes; int n = atom->ntypes;
@ -553,10 +552,16 @@ void PairREAX::init_style()
rcutbsq=vlbora*vlbora; rcutbsq=vlbora*vlbora;
// parameters for charge equilibration from ReaxFF input, fort.4 // parameters for charge equilibration from ReaxFF input, fort.4
// verify that no LAMMPS type to REAX type mapping was invalid
int nelements;
FORTRAN(getnso, GETNSO)(&nelements);
FORTRAN(getswa, GETSWA)(&swa); FORTRAN(getswa, GETSWA)(&swa);
double chi, eta, gamma; double chi, eta, gamma;
for (int itype = 1; itype <= atom->ntypes; itype++) { for (int itype = 1; itype <= atom->ntypes; itype++) {
if (map[itype] < 1 || map[itype] > nelements)
error->all("Invalid REAX atom type");
chi = FORTRAN(cbkchb, CBKCHB).chi[map[itype]-1]; chi = FORTRAN(cbkchb, CBKCHB).chi[map[itype]-1];
eta = FORTRAN(cbkchb, CBKCHB).eta[map[itype]-1]; eta = FORTRAN(cbkchb, CBKCHB).eta[map[itype]-1];
gamma = FORTRAN(cbkchb, CBKCHB).gam[map[itype]-1]; gamma = FORTRAN(cbkchb, CBKCHB).gam[map[itype]-1];