Loading src/SPIN/pair_spin_dmi.cpp +4 −4 Changes for src/SPIN/pair_spin_dmi.cpp: 4 added lines, 4 removed lines. Original line number Diff line number Diff line Loading @@ -317,7 +317,7 @@ void PairSpinDmi::compute(int eflag, int vflag) if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); evdwl *= hbar; evdwl *= 0.5*hbar; } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, Loading Loading @@ -431,9 +431,9 @@ void PairSpinDmi::compute_dmi(int i, int j, double eij[3], double fmi[3], double dmiy = eij[2]*v_dmx[itype][jtype] - eij[0]*v_dmz[itype][jtype]; dmiz = eij[0]*v_dmy[itype][jtype] - eij[1]*v_dmx[itype][jtype]; fmi[0] -= (dmiy*spj[2] - dmiz*spj[1]); fmi[1] -= (dmiz*spj[0] - dmix*spj[2]); fmi[2] -= (dmix*spj[1] - dmiy*spj[0]); fmi[0] -= 2.0*(dmiy*spj[2] - dmiz*spj[1]); fmi[1] -= 2.0*(dmiz*spj[0] - dmix*spj[2]); fmi[2] -= 2.0*(dmix*spj[1] - dmiy*spj[0]); } /* ---------------------------------------------------------------------- Loading src/SPIN/pair_spin_exchange.cpp +4 −4 Changes for src/SPIN/pair_spin_exchange.cpp: 4 added lines, 4 removed lines. Original line number Diff line number Diff line Loading @@ -300,7 +300,7 @@ void PairSpinExchange::compute(int eflag, int vflag) if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); evdwl *= hbar; evdwl *= 0.5*hbar; } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, Loading Loading @@ -409,9 +409,9 @@ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], Jex *= (1.0-J2[itype][jtype]*ra); Jex *= exp(-ra); fmi[0] += Jex*spj[0]; fmi[1] += Jex*spj[1]; fmi[2] += Jex*spj[2]; fmi[0] += 2.0*Jex*spj[0]; fmi[1] += 2.0*Jex*spj[1]; fmi[2] += 2.0*Jex*spj[2]; } /* ---------------------------------------------------------------------- Loading Loading
src/SPIN/pair_spin_dmi.cpp +4 −4 Changes for src/SPIN/pair_spin_dmi.cpp: 4 added lines, 4 removed lines. Original line number Diff line number Diff line Loading @@ -317,7 +317,7 @@ void PairSpinDmi::compute(int eflag, int vflag) if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); evdwl *= hbar; evdwl *= 0.5*hbar; } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, Loading Loading @@ -431,9 +431,9 @@ void PairSpinDmi::compute_dmi(int i, int j, double eij[3], double fmi[3], double dmiy = eij[2]*v_dmx[itype][jtype] - eij[0]*v_dmz[itype][jtype]; dmiz = eij[0]*v_dmy[itype][jtype] - eij[1]*v_dmx[itype][jtype]; fmi[0] -= (dmiy*spj[2] - dmiz*spj[1]); fmi[1] -= (dmiz*spj[0] - dmix*spj[2]); fmi[2] -= (dmix*spj[1] - dmiy*spj[0]); fmi[0] -= 2.0*(dmiy*spj[2] - dmiz*spj[1]); fmi[1] -= 2.0*(dmiz*spj[0] - dmix*spj[2]); fmi[2] -= 2.0*(dmix*spj[1] - dmiy*spj[0]); } /* ---------------------------------------------------------------------- Loading
src/SPIN/pair_spin_exchange.cpp +4 −4 Changes for src/SPIN/pair_spin_exchange.cpp: 4 added lines, 4 removed lines. Original line number Diff line number Diff line Loading @@ -300,7 +300,7 @@ void PairSpinExchange::compute(int eflag, int vflag) if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); evdwl *= hbar; evdwl *= 0.5*hbar; } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, Loading Loading @@ -409,9 +409,9 @@ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], Jex *= (1.0-J2[itype][jtype]*ra); Jex *= exp(-ra); fmi[0] += Jex*spj[0]; fmi[1] += Jex*spj[1]; fmi[2] += Jex*spj[2]; fmi[0] += 2.0*Jex*spj[0]; fmi[1] += 2.0*Jex*spj[1]; fmi[2] += 2.0*Jex*spj[2]; } /* ---------------------------------------------------------------------- Loading
