Loading src/SPIN/compute_spin.cpp +1 −0 Changes for src/SPIN/compute_spin.cpp: 1 added line, 0 removed lines. Original line number Diff line number Diff line Loading @@ -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]; Loading src/SPIN/fix_langevin_spin.cpp +10 −3 Changes for src/SPIN/fix_langevin_spin.cpp: 10 added lines, 3 removed lines. Original line number Diff line number Diff line Loading @@ -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); } /* ---------------------------------------------------------------------- */ Loading Loading @@ -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 Loading src/SPIN/fix_nve_spin.cpp +1 −0 Changes for src/SPIN/fix_nve_spin.cpp: 1 added line, 0 removed lines. Original line number Diff line number Diff line Loading @@ -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 Loading src/SPIN/pair_spin_exchange.cpp +2 −0 Changes for src/SPIN/pair_spin_exchange.cpp: 2 added lines, 0 removed lines. Original line number Diff line number Diff line Loading @@ -173,6 +173,8 @@ void PairSpinExchange::init_style() } } printf("test lattice flag: %d \n",lattice_flag); } /* ---------------------------------------------------------------------- Loading src/SPIN/pair_spin_neel.cpp +1 −1 Changes for src/SPIN/pair_spin_neel.cpp: 1 added line, 1 removed line. Original line number Diff line number Diff line Loading @@ -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); Loading Loading
src/SPIN/compute_spin.cpp +1 −0 Changes for src/SPIN/compute_spin.cpp: 1 added line, 0 removed lines. Original line number Diff line number Diff line Loading @@ -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]; Loading
src/SPIN/fix_langevin_spin.cpp +10 −3 Changes for src/SPIN/fix_langevin_spin.cpp: 10 added lines, 3 removed lines. Original line number Diff line number Diff line Loading @@ -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); } /* ---------------------------------------------------------------------- */ Loading Loading @@ -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 Loading
src/SPIN/fix_nve_spin.cpp +1 −0 Changes for src/SPIN/fix_nve_spin.cpp: 1 added line, 0 removed lines. Original line number Diff line number Diff line Loading @@ -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 Loading
src/SPIN/pair_spin_exchange.cpp +2 −0 Changes for src/SPIN/pair_spin_exchange.cpp: 2 added lines, 0 removed lines. Original line number Diff line number Diff line Loading @@ -173,6 +173,8 @@ void PairSpinExchange::init_style() } } printf("test lattice flag: %d \n",lattice_flag); } /* ---------------------------------------------------------------------- Loading
src/SPIN/pair_spin_neel.cpp +1 −1 Changes for src/SPIN/pair_spin_neel.cpp: 1 added line, 1 removed line. Original line number Diff line number Diff line Loading @@ -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); Loading
