Commit3 JT 110419

- comments in precession

src/SPIN/compute_spin.cpp

@@ -104,7 +104,7 @@ void ComputeSpin::compute_vector()
         mag[0] += sp[i][0];
         mag[1] += sp[i][1];
         mag[2] += sp[i][2];
-        magenergy -= (sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]);
+        magenergy -= 2.0*(sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]);
         tx = sp[i][1]*fm[i][2]-sp[i][2]*fm[i][1];
         ty = sp[i][2]*fm[i][0]-sp[i][0]*fm[i][2];
         tz = sp[i][0]*fm[i][1]-sp[i][1]*fm[i][0];

src/SPIN/fix_langevin_spin.h

@@ -32,17 +32,17 @@ class FixLangevinSpin : public Fix {
   void init();
   void setup(int);
   void post_force_respa(int, int, int);
-  void add_tdamping(double spi[3], double fmi[3]);	// add transverse damping
-  void add_temperature(double fmi[3]);			// add temperature
-  int tdamp_flag, ldamp_flag, temp_flag;		// damping and temperature flags
+  void add_tdamping(double spi[3], double fmi[3]);      // add transverse damping
+  void add_temperature(double fmi[3]);                  // add temperature
+  int tdamp_flag, ldamp_flag, temp_flag;                // damping and temperature flags
 
  protected:
   double *spi, *fmi;
-  double alpha_t;		// transverse mag. damping
-  double dts;        		// magnetic timestep
-  double temp;       		// spin bath temperature
-  double D,sigma;    		// bath intensity var.
-  double gil_factor; 		// gilbert's prefactor
+  double alpha_t;               // transverse mag. damping
+  double dts;                   // magnetic timestep
+  double temp;                  // spin bath temperature
+  double D,sigma;               // bath intensity var.
+  double gil_factor;            // gilbert's prefactor
 
   char *id_temp;
   class Compute *temperature;

src/SPIN/fix_precession_spin.cpp

@@ -240,7 +240,6 @@ void FixPrecessionSpin::post_force(int /* vflag */)
   }
 
   int *mask = atom->mask;
-  double *emag = atom->emag;
   double **fm = atom->fm;
   double **sp = atom->sp;
   const int nlocal = atom->nlocal;
@@ -272,7 +271,6 @@ void FixPrecessionSpin::post_force(int /* vflag */)
       }
 
       eprec += epreci;
-      emag[i] += epreci;
       fm[i][0] += fmi[0];
       fm[i][1] += fmi[1];
       fm[i][2] += fmi[2];

src/SPIN/pair_spin_exchange.cpp

@@ -351,6 +351,8 @@ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3],
   Jex *= (1.0-J2[itype][jtype]*ra);
   Jex *= exp(-ra);
 
+  printf("Exchange : %g %g \n",Jex,Jex*hbar);
+
   fmi[0] += 2.0*Jex*spj[0];
   fmi[1] += 2.0*Jex*spj[1];
   fmi[2] += 2.0*Jex*spj[2];