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Commit JT 052318

This commit is contained in:
julient31 2018-05-23 11:23:39 -06:00
parent 1641f78e3e
commit 102be8dd8b
5 changed files with 61 additions and 50 deletions
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1
src/SPIN/compute_spin.cpp
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@ -132,6 +132,7 @@ void ComputeSpin::compute_vector()
magtot[2] *= scale;
magtot[3] = sqrt((magtot[0]*magtot[0])+(magtot[1]*magtot[1])+(magtot[2]*magtot[2]));
spintemperature = hbar*tempnumtot;
//spintemperature /= (2.0*kb*tempdenomtot);
spintemperature /= (kb*tempdenomtot);
vector[0] = magtot[0];

13
src/SPIN/fix_langevin_spin.cpp
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@ -134,8 +134,10 @@ void FixLangevinSpin::init()
double hbar = force->hplanck/MY_2PI; // eV/(rad.THz)
double kb = force->boltz; // eV/K
D = (MY_2PI*alpha_t*gil_factor*kb*temp);
//D = (alpha_t*gil_factor*kb*temp);
D /= (hbar*dts);
sigma = sqrt(2.0*D);
//sigma = sqrt(D);
}
/* ---------------------------------------------------------------------- */
@ -171,9 +173,14 @@ void FixLangevinSpin::add_tdamping(double spi[3], double fmi[3])
void FixLangevinSpin::add_temperature(double fmi[3])
{
double rx = sigma*(-1.0+2.0*random->uniform());
double ry = sigma*(-1.0+2.0*random->uniform());
double rz = sigma*(-1.0+2.0*random->uniform());
double rx = sigma*(2.0*random->uniform() - 1.0);
double ry = sigma*(2.0*random->uniform() - 1.0);
double rz = sigma*(2.0*random->uniform() - 1.0);
//printf("test rd : %g \n",2.0*random->uniform() - 1.0);
//printf("test gaussian : %g \n", random->gaussian());
//double rx = sigma*(random->gaussian());
//double ry = sigma*(random->gaussian());
//double rz = sigma*(random->gaussian());
// adding the random field

1
src/SPIN/fix_nve_spin.cpp
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@ -164,6 +164,7 @@ void FixNVESpin::init()
dtv = update->dt;
dtf = 0.5 * update->dt * force->ftm2v;
dts = 0.25 * update->dt;
npairs = npairspin = 0;
// set ptrs on Pair/Spin styles

2
src/SPIN/pair_spin_exchange.cpp
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@ -173,6 +173,8 @@ void PairSpinExchange::init_style()
}
}
printf("test lattice flag: %d \n",lattice_flag);
}
/* ----------------------------------------------------------------------

76
src/SPIN/pair_spin_neel.cpp
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@ -285,7 +285,7 @@ void PairSpinNeel::compute(int eflag, int vflag)
local_cut2 = cut_spin_neel[itype][jtype]*cut_spin_neel[itype][jtype];
// compute magnetic and mechanical components of soc_neel
// compute magnetic and mechanical components of neel
if (rsq <= local_cut2) {
compute_neel(i,j,rsq,eij,fmi,spi,spj);
@ -465,55 +465,55 @@ void PairSpinNeel::compute_neel_mech(int i, int j, double rsq, double eij[3], do
itype = type[i];
jtype = type[j];
double g_mech, gij, dgij;
double q_mech, q1ij, dq1ij;
double q2ij, dq2ij;
double pdx, pdy, pdz;
double pq1x, pq1y, pq1z;
double pq2x, pq2y, pq2z;
double ra, rr, drij, ig3, iq3;
double g_mech, gij, dgij;
double q_mech, q1ij, dq1ij;
double q2ij, dq2ij;
double pdx, pdy, pdz;
double pq1x, pq1y, pq1z;
double pq2x, pq2y, pq2z;
double ra, rr, drij, ig3, iq3;
drij = sqrt(rsq);
drij = sqrt(rsq);
double scalar_si_sj = spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2];
double scalar_eij_si = eij[0]*spi[0]+eij[1]*spi[1]+eij[2]*spi[2];
double scalar_eij_sj = eij[0]*spj[0]+eij[1]*spj[1]+eij[2]*spj[2];
double scalar_si_sj = spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2];
double scalar_eij_si = eij[0]*spi[0]+eij[1]*spi[1]+eij[2]*spi[2];
double scalar_eij_sj = eij[0]*spj[0]+eij[1]*spj[1]+eij[2]*spj[2];
// pseudo-dipolar component
// pseudo-dipolar component
g_mech = g1_mech[itype][jtype];
ig3 = 1.0/(g3[itype][jtype]*g3[itype][jtype]);
g_mech = g1_mech[itype][jtype];
ig3 = 1.0/(g3[itype][jtype]*g3[itype][jtype]);
ra = rsq*ig3;
rr = drij*ig3;
ra = rsq*ig3;
rr = drij*ig3;
gij = 4.0*g_mech*ra;
gij *= (1.0-g2[itype][jtype]*ra);
gij *= exp(-ra);
gij = 4.0*g_mech*ra;
gij *= (1.0-g2[itype][jtype]*ra);
gij *= exp(-ra);
dgij = 1.0-ra-g2[itype][jtype]*ra*(2.0-ra);
dgij *= 8.0*g_mech*rr*exp(-ra);
dgij = 1.0-ra-g2[itype][jtype]*ra*(2.0-ra);
dgij *= 8.0*g_mech*rr*exp(-ra);
double pdt1 = (dgij-2.0*gij/drij)*scalar_eij_si*scalar_eij_sj;
pdt1 -= scalar_si_sj*dgij/3.0;
double pdt2 = scalar_eij_sj*gij/drij;
double pdt3 = scalar_eij_si*gij/drij;
pdx = -(pdt1*eij[0] + pdt2*spi[0] + pdt3*spj[0]);
pdy = -(pdt1*eij[1] + pdt2*spi[1] + pdt3*spj[1]);
pdz = -(pdt1*eij[2] + pdt2*spi[2] + pdt3*spj[2]);
double pdt1 = (dgij-2.0*gij/drij)*scalar_eij_si*scalar_eij_sj;
pdt1 -= scalar_si_sj*dgij/3.0;
double pdt2 = scalar_eij_sj*gij/drij;
double pdt3 = scalar_eij_si*gij/drij;
pdx = -(pdt1*eij[0] + pdt2*spi[0] + pdt3*spj[0]);
pdy = -(pdt1*eij[1] + pdt2*spi[1] + pdt3*spj[1]);
pdz = -(pdt1*eij[2] + pdt2*spi[2] + pdt3*spj[2]);
// pseudo-quadrupolar component
// pseudo-quadrupolar component
q_mech = q1_mech[itype][jtype];
iq3 = 1.0/(q3[itype][jtype]*q3[itype][jtype]);
q_mech = q1_mech[itype][jtype];
iq3 = 1.0/(q3[itype][jtype]*q3[itype][jtype]);
ra = rsq*iq3;
rr = drij*iq3;
ra = rsq*iq3;
rr = drij*iq3;
q1ij = 4.0*q_mech*ra;
q1ij *= (1.0-q2[itype][jtype]*ra);
q1ij *= exp(-ra);
q2ij = -2.0*q1ij/9.0;
q1ij = 4.0*q_mech*ra;
q1ij *= (1.0-q2[itype][jtype]*ra);
q1ij *= exp(-ra);
q2ij = -2.0*q1ij/9.0;
dq1ij = 1.0-ra-q2[itype][jtype]*ra*(2.0-ra);
dq1ij *= 8.0*q_mech*rr*exp(-ra);