ICODE-ADC/lammps
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Commit modifs before release 1 (03/26/18)

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julient31
2018-03-26 13:30:36 -06:00
parent 08bc115380
commit a315599bac
36 changed files with 6660 additions and 598 deletions
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20
src/set.cpp
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@ -853,14 +853,11 @@ void Set::set(int keyword)
else if (keyword == SPIN) {
double **sp = atom->sp;
double *mumag = atom->mumag;
double sp_norm = sqrt(xvalue*xvalue+yvalue*yvalue+zvalue*zvalue);
sp[i][0] = xvalue/sp_norm;
sp[i][1] = yvalue/sp_norm;
sp[i][2] = zvalue/sp_norm;
sp[i][3] = sqrt(sp[i][0]*sp[i][0] + sp[i][1]*sp[i][1] +
sp[i][2]*sp[i][2]); //Should be 1 for atomic spins
mumag[i] = dvalue;
double inorm = 1.0/sqrt(xvalue*xvalue+yvalue*yvalue+zvalue*zvalue);
sp[i][0] = inorm*xvalue;
sp[i][1] = inorm*yvalue;
sp[i][2] = inorm*zvalue;
sp[i][3] = dvalue;
}
// set quaternion orientation of ellipsoid or tri or body particle
@ -1030,7 +1027,6 @@ void Set::setrandom(int keyword)
} else if (keyword == SPIN_RANDOM) {
double **sp = atom->sp;
double *mumag = atom->mumag;
int nlocal = atom->nlocal;
double sp_sq,scale;
@ -1047,8 +1043,7 @@ void Set::setrandom(int keyword)
sp[i][0] *= scale;
sp[i][1] *= scale;
sp[i][2] *= scale;
sp[i][3] = sqrt(sp_sq);
mumag[i] = dvalue;
sp[i][3] = dvalue;
count++;
}
@ -1063,8 +1058,7 @@ void Set::setrandom(int keyword)
scale = 1.0/sqrt(sp_sq);
sp[i][0] *= scale;
sp[i][1] *= scale;
sp[i][3] = sqrt(sp_sq);
mumag[i] = dvalue;
sp[i][3] = dvalue;
count++;
}
}