Commit JT 052318

src/SPIN/compute_spin.cpp

@@ -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];

src/SPIN/fix_langevin_spin.cpp

@@ -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);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -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 rx = sigma*(2.0*random->uniform() - 1.0);
-  double ry = sigma*(-1.0+2.0*random->uniform());
+  double ry = sigma*(2.0*random->uniform() - 1.0);
-  double rz = sigma*(-1.0+2.0*random->uniform());
+  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 
 

src/SPIN/fix_nve_spin.cpp

@@ -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
 

src/SPIN/pair_spin_exchange.cpp

@@ -173,6 +173,8 @@ void PairSpinExchange::init_style()
     }
   }
 
+  printf("test lattice flag: %d \n",lattice_flag);
+
 }
 
 /* ----------------------------------------------------------------------

src/SPIN/pair_spin_neel.cpp

@@ -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);