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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5716 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-02-22 22:36:09 +00:00
parent 1d4a6440d1
commit 691894ab34
25 changed files with 1319 additions and 624 deletions
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53
src/USER-EFF/compute_temp_eff.cpp
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@ -32,12 +32,37 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ComputeTempEff::ComputeTempEff(LAMMPS *lmp, int narg, char **arg) :
ComputeTemp(lmp, narg, arg)
Compute(lmp, narg, arg)
{
// error check
if (!atom->spin_flag || !atom->ervel_flag)
error->all("Compute temp/eff requires atom attributes spin, ervel");
scalar_flag = vector_flag = 1;
size_vector = 6;
extscalar = 0;
extvector = 1;
tempflag = 1;
vector = new double[size_vector];
}
/* ---------------------------------------------------------------------- */
ComputeTempEff::~ComputeTempEff()
{
delete [] vector;
}
/* ---------------------------------------------------------------------- */
void ComputeTempEff::init()
{
fix_dof = 0;
for (int i = 0; i < modify->nfix; i++)
fix_dof += modify->fix[i]->dof(igroup);
dof_compute();
}
/* ---------------------------------------------------------------------- */
@ -55,7 +80,7 @@ void ComputeTempEff::dof_compute()
int one = 0;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (spin[i]) one++;
if (abs(spin[i])==1) one++;
}
int nelectrons;
MPI_Allreduce(&one,&nelectrons,1,MPI_INT,MPI_SUM,world);
@ -77,29 +102,19 @@ double ComputeTempEff::compute_scalar()
double **v = atom->v;
double *ervel = atom->ervel;
double *mass = atom->mass;
double *rmass = atom->rmass;
int *spin = atom->spin;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double massone;
double t = 0.0;
if (rmass) {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2])*rmass[i];
if (spin[i]) t += 0.75*rmass[i]*ervel[i]*ervel[i];
}
}
} else {
if (mass) {
for (int i = 0; i < nlocal; i++) {
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 (spin[i]) t += 0.75*mass[type[i]]*ervel[i]*ervel[i];
mass[type[i]];
if (abs(spin[i])==1) t += 0.75*mass[type[i]]*ervel[i]*ervel[i];
}
}
}
@ -121,26 +136,24 @@ void ComputeTempEff::compute_vector()
double **v = atom->v;
double *ervel = atom->ervel;
double *mass = atom->mass;
double *rmass = atom->rmass;
int *spin = atom->spin;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double massone,ervel_adj,t[6];
double massone,t[6];
for (i = 0; i < 6; i++) t[i] = 0.0;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (rmass) massone = rmass[i];
else massone = mass[type[i]];
massone = mass[type[i]];
t[0] += massone * v[i][0]*v[i][0];
t[1] += massone * v[i][1]*v[i][1];
t[2] += massone * v[i][2]*v[i][2];
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 (spin[i]) {
if (abs(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];