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Commit1 JT 070919 

- test energy/torque modif with etotal
This commit is contained in:
julient31 2019-07-10 09:52:39 -06:00
parent 79f8e422f9
commit bb325a335e
2 changed files with 8 additions and 8 deletions
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8
src/SPIN/pair_spin_dmi.cpp
View File

@ -317,7 +317,7 @@ void PairSpinDmi::compute(int eflag, int vflag)
if (eflag) { if (eflag) {
evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
evdwl *= hbar; evdwl *= 0.5*hbar;
} else evdwl = 0.0; } else evdwl = 0.0;
if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
@ -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]; 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]; dmiz = eij[0]*v_dmy[itype][jtype] - eij[1]*v_dmx[itype][jtype];
fmi[0] -= (dmiy*spj[2] - dmiz*spj[1]); fmi[0] -= 2.0*(dmiy*spj[2] - dmiz*spj[1]);
fmi[1] -= (dmiz*spj[0] - dmix*spj[2]); fmi[1] -= 2.0*(dmiz*spj[0] - dmix*spj[2]);
fmi[2] -= (dmix*spj[1] - dmiy*spj[0]); fmi[2] -= 2.0*(dmix*spj[1] - dmiy*spj[0]);
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

8
src/SPIN/pair_spin_exchange.cpp
View File

@ -300,7 +300,7 @@ void PairSpinExchange::compute(int eflag, int vflag)
if (eflag) { if (eflag) {
evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
evdwl *= hbar; evdwl *= 0.5*hbar;
} else evdwl = 0.0; } else evdwl = 0.0;
if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
@ -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 *= (1.0-J2[itype][jtype]*ra);
Jex *= exp(-ra); Jex *= exp(-ra);
fmi[0] += Jex*spj[0]; fmi[0] += 2.0*Jex*spj[0];
fmi[1] += Jex*spj[1]; fmi[1] += 2.0*Jex*spj[1];
fmi[2] += Jex*spj[2]; fmi[2] += 2.0*Jex*spj[2];
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------