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@15564 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2016-09-10 20:19:52 +00:00
parent 99d5bf89bc
commit a8d7ca367d
4 changed files with 8 additions and 5 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
src/MISC/fix_ttm.cpp
View File

@ -87,7 +87,8 @@ FixTTM::FixTTM(LAMMPS *lmp, int narg, char **arg) :
// error check // error check
if (seed <= 0) error->all(FLERR,"Invalid random number seed in fix ttm command"); if (seed <= 0)
error->all(FLERR,"Invalid random number seed in fix ttm command");
if (electronic_specific_heat <= 0.0) if (electronic_specific_heat <= 0.0)
error->all(FLERR,"Fix ttm electronic_specific_heat must be > 0.0"); error->all(FLERR,"Fix ttm electronic_specific_heat must be > 0.0");
if (electronic_density <= 0.0) if (electronic_density <= 0.0)
@ -342,7 +343,8 @@ void FixTTM::read_initial_electron_temperatures()
while (1) { while (1) {
if (fgets(line,MAXLINE,fpr) == NULL) break; if (fgets(line,MAXLINE,fpr) == NULL) break;
sscanf(line,"%d %d %d %lg",&ixnode,&iynode,&iznode,&T_tmp); sscanf(line,"%d %d %d %lg",&ixnode,&iynode,&iznode,&T_tmp);
if (T_tmp < 0.0) error->one(FLERR,"Fix ttm electron temperatures must be > 0.0"); if (T_tmp < 0.0)
error->one(FLERR,"Fix ttm electron temperatures must be > 0.0");
T_electron[ixnode][iynode][iznode] = T_tmp; T_electron[ixnode][iynode][iznode] = T_tmp;
T_initial_set[ixnode][iynode][iznode] = 1; T_initial_set[ixnode][iynode][iznode] = 1;
} }

2
src/compute_angle_local.cpp
View File

@ -162,8 +162,8 @@ int ComputeAngleLocal::compute_angles(int flag)
atom3 = atom->map(angle_atom3[atom2][i]); atom3 = atom->map(angle_atom3[atom2][i]);
} else { } else {
if (tag[atom2] != onemols[imol]->angle_atom2[atom2][i]) continue; if (tag[atom2] != onemols[imol]->angle_atom2[atom2][i]) continue;
atype = onemols[imol]->angle_type[atom2][i];
tagprev = tag[atom2] - iatom - 1; tagprev = tag[atom2] - iatom - 1;
atype = atom->map(onemols[imol]->angle_type[atom2][i]);
atom1 = atom->map(onemols[imol]->angle_atom1[atom2][i]+tagprev); atom1 = atom->map(onemols[imol]->angle_atom1[atom2][i]+tagprev);
atom3 = atom->map(onemols[imol]->angle_atom3[atom2][i]+tagprev); atom3 = atom->map(onemols[imol]->angle_atom3[atom2][i]+tagprev);
} }

2
src/compute_bond_local.cpp
View File

@ -156,7 +156,7 @@ int ComputeBondLocal::compute_bonds(int flag)
atom2 = atom->map(bond_atom[atom1][i]); atom2 = atom->map(bond_atom[atom1][i]);
} else { } else {
tagprev = tag[atom1] - iatom - 1; tagprev = tag[atom1] - iatom - 1;
btype = atom->map(onemols[imol]->bond_type[iatom][i]); btype = onemols[imol]->bond_type[iatom][i];
atom2 = atom->map(onemols[imol]->bond_atom[iatom][i]+tagprev); atom2 = atom->map(onemols[imol]->bond_atom[iatom][i]+tagprev);
} }

3
src/math_extra.h
View File

@ -228,7 +228,8 @@ inline void MathExtra::add3(const double *v1, const double *v2, double *ans)
ans = s*v1 + v2 ans = s*v1 + v2
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
inline void MathExtra::scaleadd3(double s, const double *v1, const double *v2, double *ans) inline void MathExtra::scaleadd3(double s, const double *v1,
const double *v2, double *ans)
{ {
ans[0] = s*v1[0] + v2[0]; ans[0] = s*v1[0] + v2[0];
ans[1] = s*v1[1] + v2[1]; ans[1] = s*v1[1] + v2[1];