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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5718 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-02-22 22:41:12 +00:00
parent a21e59fa7e
commit 2bd4074d8c
8 changed files with 24 additions and 18 deletions
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7
src/USER-EFF/compute_temp_eff.cpp
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@ -16,6 +16,7 @@
------------------------------------------------------------------------- */
#include "mpi.h"
#include "math.h"
#include "string.h"
#include "compute_temp_eff.h"
#include "atom.h"
@ -80,7 +81,7 @@ void ComputeTempEff::dof_compute()
int one = 0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (abs(spin[i])==1) one++;
if (fabs(spin[i])==1) one++;
}
int nelectrons;
MPI_Allreduce(&one,&nelectrons,1,MPI_INT,MPI_SUM,world);
@ -114,7 +115,7 @@ double ComputeTempEff::compute_scalar()
if (mask[i] & groupbit) {
t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
mass[type[i]];
if (abs(spin[i])==1) t += 0.75*mass[type[i]]*ervel[i]*ervel[i];
if (fabs(spin[i])==1) t += 0.75*mass[type[i]]*ervel[i]*ervel[i];
}
}
}
@ -153,7 +154,7 @@ void ComputeTempEff::compute_vector()
t[3] += massone * v[i][0]*v[i][1];
t[4] += massone * v[i][0]*v[i][2];
t[5] += massone * v[i][1]*v[i][2];
if (abs(spin[i])==1) {
if (fabs(spin[i])==1) {
t[0] += 0.75*massone*ervel[i]*ervel[i];
t[1] += 0.75*massone*ervel[i]*ervel[i];
t[2] += 0.75*massone*ervel[i]*ervel[i];