Commit 89bb2ef8 authored by julient31's avatar julient31
Browse files

Commit JT 112219 

- improved figure in precession/spin documentation
- corrected other pair/spin interactions
parent 5c7a8112

doc/src/JPG/zeeman_langevin.jpg

+125 KiB (170 KiB)
Loading image diff...

src/SPIN/pair_spin_dipole_cut.cpp

+1 −1
Original line number Diff line number Diff line
@@ -252,7 +252,7 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) 
      if (eflag) {

        if (rsq <= local_cut2) {

          evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);

          evdwl *= hbar;

          evdwl *= 0.5*hbar;

        }

      } else evdwl = 0.0;

src/SPIN/pair_spin_dmi.cpp

+3 −4
Original line number Diff line number Diff line
@@ -319,7 +319,6 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3]) 
  // if interaction applies to type ii,

  // locflag = 1 and compute pair interaction



  //i = ilist[ii];

  if (locflag == 1) {



    xi[0] = x[ii][0];
@@ -373,9 +372,9 @@ 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] -= 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]);

  fmi[0] -= (dmiy*spj[2] - dmiz*spj[1]);

  fmi[1] -= (dmiz*spj[0] - dmix*spj[2]);

  fmi[2] -= (dmix*spj[1] - dmiy*spj[0]);

}



/* ----------------------------------------------------------------------

src/SPIN/pair_spin_exchange.cpp

+2 −1
Original line number Diff line number Diff line
@@ -242,7 +242,8 @@ 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;

        // evdwl *= hbar;

      } else evdwl = 0.0;



      if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,

src/SPIN/pair_spin_magelec.cpp

+13 −13
Original line number Diff line number Diff line
@@ -251,7 +251,7 @@ void PairSpinMagelec::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,
@@ -362,17 +362,17 @@ void PairSpinMagelec::compute_magelec(int i, int j, double eij[3], double fmi[3] 
  vy = v_mey[itype][jtype];

  vz = v_mez[itype][jtype];



  meix = vy*eij[2] - vz*eij[1];

  meiy = vz*eij[0] - vx*eij[2];

  meiz = vx*eij[1] - vy*eij[0];

  meix = (vy*eij[2] - vz*eij[1]);

  meiy = (vz*eij[0] - vx*eij[2]);

  meiz = (vx*eij[1] - vy*eij[0]);



  meix *= ME[itype][jtype];

  meiy *= ME[itype][jtype];

  meiz *= ME[itype][jtype];



  fmi[0] += spj[1]*meiz - spj[2]*meiy;

  fmi[1] += spj[2]*meix - spj[0]*meiz;

  fmi[2] += spj[0]*meiy - spj[1]*meix;

  fmi[0] += (spj[1]*meiz - spj[2]*meiy);

  fmi[1] += (spj[2]*meix - spj[0]*meiz);

  fmi[2] += (spj[0]*meiy - spj[1]*meix);

}



/* ---------------------------------------------------------------------- */
@@ -391,17 +391,17 @@ void PairSpinMagelec::compute_magelec_mech(int i, int j, double fi[3], double sp 
  vy = v_mey[itype][jtype];

  vz = v_mez[itype][jtype];



  meix = spi[1]*spi[2] - spi[2]*spj[1];

  meiy = spi[2]*spi[0] - spi[0]*spj[2];

  meiz = spi[0]*spi[1] - spi[1]*spj[0];

  meix = (spi[1]*spi[2] - spi[2]*spj[1]);

  meiy = (spi[2]*spi[0] - spi[0]*spj[2]);

  meiz = (spi[0]*spi[1] - spi[1]*spj[0]);



  meix *= ME_mech[itype][jtype];

  meiy *= ME_mech[itype][jtype];

  meiz *= ME_mech[itype][jtype];



  fi[0] += meiy*vz - meiz*vy;

  fi[1] += meiz*vx - meix*vz;

  fi[2] += meix*vy - meiy*vx;

  fi[0] += (meiy*vz - meiz*vy);

  fi[1] += (meiz*vx - meix*vz);

  fi[2] += (meix*vy - meiy*vx);



}

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