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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9188 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-01-02 16:53:23 +00:00
parent 8106d6ed04
commit 0a4cdacb67
4 changed files with 266 additions and 114 deletions
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4
src/USER-EFF/atom_vec_electron.cpp
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@ -49,6 +49,8 @@ AtomVecElectron::AtomVecElectron(LAMMPS *lmp, int narg, char **arg) :
size_data_vel = 5;
xcol_data = 6;
atom->ecp_flag = 0;
atom->electron_flag = 1;
atom->q_flag = atom->spin_flag = atom->eradius_flag =
atom->ervel_flag = atom->erforce_flag = 1;
@ -766,6 +768,8 @@ void AtomVecElectron::data_atom(double *coord, tagint imagetmp, char **values)
q[nlocal] = atof(values[2]);
spin[nlocal] = atoi(values[3]);
if (spin[nlocal] == 3) atom->ecp_flag = 1;
eradius[nlocal] = atof(values[4]);
x[nlocal][0] = coord[0];