Loading src/SPIN/compute_spin.cpp +2 −2 Original line number Diff line number Diff line Loading @@ -217,8 +217,8 @@ 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); spintemperature /= (2.0*kb*tempdenomtot); // spintemperature /= (kb*tempdenomtot); vector[0] = magtot[0]; vector[1] = magtot[1]; Loading src/SPIN/pair_spin.cpp +5 −0 Original line number Diff line number Diff line Loading @@ -87,6 +87,11 @@ void PairSpin::init_style() if (!have_fix && (comm->me == 0)) error->warning(FLERR,"Using spin pair style without nve/spin or neb/spin"); // check if newton pair is on if ((force->newton_pair == 0) && (comm->me == 0)) error->all(FLERR,"Pair style spin requires newton pair on"); // need a full neighbor list int irequest = neighbor->request(this,instance_me); Loading src/SPIN/pair_spin_dipole_cut.cpp +1 −8 Original line number Diff line number Diff line Loading @@ -252,17 +252,10 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; if (newton_pair || j < nlocal) { f[j][0] -= fi[0]; f[j][1] -= fi[1]; f[j][2] -= fi[2]; } if (eflag) { if (rsq <= local_cut2) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); // evdwl *= 0.5*hbar; evdwl *= hbar; evdwl *= 0.5*hbar; emag[i] += evdwl; } } else evdwl = 0.0; Loading src/SPIN/pair_spin_dipole_long.cpp +1 −8 Original line number Diff line number Diff line Loading @@ -296,17 +296,10 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; if (newton_pair || j < nlocal) { f[j][0] -= fi[0]; f[j][1] -= fi[1]; f[j][2] -= fi[2]; } if (eflag) { if (rsq <= local_cut2) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); // evdwl *= 0.5*hbar; evdwl *= hbar; evdwl *= 0.5*hbar; emag[i] += evdwl; } } else evdwl = 0.0; Loading src/SPIN/pair_spin_dmi.cpp +1 −8 Original line number Diff line number Diff line Loading @@ -259,16 +259,9 @@ void PairSpinDmi::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; if (newton_pair || j < nlocal) { f[j][0] -= fi[0]; f[j][1] -= fi[1]; f[j][2] -= fi[2]; } if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); // evdwl *= 0.5*hbar; evdwl *= hbar; evdwl *= 0.5*hbar; emag[i] += evdwl; } else evdwl = 0.0; Loading Loading
src/SPIN/compute_spin.cpp +2 −2 Original line number Diff line number Diff line Loading @@ -217,8 +217,8 @@ 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); spintemperature /= (2.0*kb*tempdenomtot); // spintemperature /= (kb*tempdenomtot); vector[0] = magtot[0]; vector[1] = magtot[1]; Loading
src/SPIN/pair_spin.cpp +5 −0 Original line number Diff line number Diff line Loading @@ -87,6 +87,11 @@ void PairSpin::init_style() if (!have_fix && (comm->me == 0)) error->warning(FLERR,"Using spin pair style without nve/spin or neb/spin"); // check if newton pair is on if ((force->newton_pair == 0) && (comm->me == 0)) error->all(FLERR,"Pair style spin requires newton pair on"); // need a full neighbor list int irequest = neighbor->request(this,instance_me); Loading
src/SPIN/pair_spin_dipole_cut.cpp +1 −8 Original line number Diff line number Diff line Loading @@ -252,17 +252,10 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; if (newton_pair || j < nlocal) { f[j][0] -= fi[0]; f[j][1] -= fi[1]; f[j][2] -= fi[2]; } if (eflag) { if (rsq <= local_cut2) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); // evdwl *= 0.5*hbar; evdwl *= hbar; evdwl *= 0.5*hbar; emag[i] += evdwl; } } else evdwl = 0.0; Loading
src/SPIN/pair_spin_dipole_long.cpp +1 −8 Original line number Diff line number Diff line Loading @@ -296,17 +296,10 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; if (newton_pair || j < nlocal) { f[j][0] -= fi[0]; f[j][1] -= fi[1]; f[j][2] -= fi[2]; } if (eflag) { if (rsq <= local_cut2) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); // evdwl *= 0.5*hbar; evdwl *= hbar; evdwl *= 0.5*hbar; emag[i] += evdwl; } } else evdwl = 0.0; Loading
src/SPIN/pair_spin_dmi.cpp +1 −8 Original line number Diff line number Diff line Loading @@ -259,16 +259,9 @@ void PairSpinDmi::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; if (newton_pair || j < nlocal) { f[j][0] -= fi[0]; f[j][1] -= fi[1]; f[j][2] -= fi[2]; } if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); // evdwl *= 0.5*hbar; evdwl *= hbar; evdwl *= 0.5*hbar; emag[i] += evdwl; } else evdwl = 0.0; Loading
