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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7448 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-01-06 18:31:54 +00:00
parent 78385ca341
commit 43b81297d7
10 changed files with 298 additions and 75 deletions
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23
src/USER-EFF/compute_temp_region_eff.cpp
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@ -104,9 +104,11 @@ double ComputeTempRegionEff::compute_scalar()
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double mefactor = domain->dimension/4.0;
Region *region = domain->regions[iregion];
int count = 0;
int ecount = 0;
double t = 0.0;
if (mass) {
@ -115,12 +117,16 @@ double ComputeTempRegionEff::compute_scalar()
count++;
t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
mass[type[i]];
if (fabs(spin[i])==1) t += 0.75*mass[type[i]]*ervel[i]*ervel[i];
if (fabs(spin[i])==1) {
t += mefactor*mass[type[i]]*ervel[i]*ervel[i];
ecount++;
}
}
}
double tarray[2],tarray_all[2];
tarray[0] = count;
// Assume 3/2 k T per nucleus
tarray[0] = count-ecount;
tarray[1] = t;
MPI_Allreduce(tarray,tarray_all,2,MPI_DOUBLE,MPI_SUM,world);
dof = domain->dimension * tarray_all[0] - extra_dof;
@ -130,12 +136,6 @@ double ComputeTempRegionEff::compute_scalar()
if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) {
if (fabs(spin[i])==1) one++;
}
int nelectrons_region;
MPI_Allreduce(&one,&nelectrons_region,1,MPI_INT,MPI_SUM,world);
// average over nuclear dof only
dof -= domain->dimension * nelectrons_region ;
if (dof > 0) scalar = force->mvv2e * tarray_all[1] / (dof * force->boltz);
else scalar = 0.0;
@ -158,6 +158,7 @@ void ComputeTempRegionEff::compute_vector()
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double mefactor = domain->dimension/4.0;
Region *region = domain->regions[iregion];
double massone,t[6];
@ -175,9 +176,9 @@ void ComputeTempRegionEff::compute_vector()
t[5] += massone * v[i][1]*v[i][2];
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];
t[0] += mefactor * massone * ervel[i]*ervel[i];
t[1] += mefactor * massone * ervel[i]*ervel[i];
t[2] += mefactor * massone * ervel[i]*ervel[i];
}
}