Renamed: adaptglok -> fire2

src/min.cpp

@@ -42,10 +42,12 @@
 #include "output.h"
 #include "thermo.h"
 #include "timer.h"
+#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
+using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
@@ -54,6 +56,7 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
   dmax = 0.1;
   searchflag = 0;
   linestyle = 1;
+  normstyle = TWO;
 
   delaystep = 20;
   dtgrow = 1.1;
@@ -731,6 +734,15 @@ void Min::modify_params(int narg, char **arg)
       if (strcmp(arg[iarg+1],"backtrack") == 0) linestyle = 0;
       else if (strcmp(arg[iarg+1],"quadratic") == 0) linestyle = 1;
       else if (strcmp(arg[iarg+1],"forcezero") == 0) linestyle = 2;
+      else if (strcmp(arg[iarg+1],"spin_cubic") == 0) linestyle = 3;
+      else if (strcmp(arg[iarg+1],"spin_none") == 0) linestyle = 4;
+      else error->all(FLERR,"Illegal min_modify command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"norm") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
+      if (strcmp(arg[iarg+1],"two") == 0) normstyle = TWO;
+      else if (strcmp(arg[iarg+1],"max") == 0) normstyle = MAX;
+      else if (strcmp(arg[iarg+1],"inf") == 0) normstyle = INF;
       else error->all(FLERR,"Illegal min_modify command");
       iarg += 2;
     } else {
@@ -894,6 +906,137 @@ double Min::fnorm_inf()
   return norm_inf;
 }
 
+/* ----------------------------------------------------------------------
+   compute and return ||force||_max (inf norm per-vector)
+------------------------------------------------------------------------- */
+
+double Min::fnorm_max()
+{
+  int i,n;
+  double fdotf,*fatom;
+
+  double local_norm_max = 0.0;
+  for (i = 0; i < nvec; i+=3) {
+    fdotf = fvec[i]*fvec[i]+fvec[i+1]*fvec[i+1]+fvec[i+2]*fvec[i+2];
+    local_norm_max = MAX(fdotf,local_norm_max);
+  }
+  if (nextra_atom) {
+    for (int m = 0; m < nextra_atom; m++) {
+      fatom = fextra_atom[m];
+      n = extra_nlen[m];
+      for (i = 0; i < n; i+=3)
+        fdotf = fvec[i]*fvec[i]+fvec[i+1]*fvec[i+1]+fvec[i+2]*fvec[i+2];
+        local_norm_max = MAX(fdotf,local_norm_max);
+    }
+  }
+
+  double norm_max = 0.0;
+  MPI_Allreduce(&local_norm_max,&norm_max,1,MPI_DOUBLE,MPI_MAX,world);
+
+  if (nextra_global)
+    for (i = 0; i < n; i+=3)
+      fdotf = fvec[i]*fvec[i]+fvec[i+1]*fvec[i+1]+fvec[i+2]*fvec[i+2];
+      norm_max = MAX(fdotf,norm_max);
+
+  return norm_max;
+}
+
+/* ----------------------------------------------------------------------
+   compute and return  sum_i||mag. torque_i||_2 (in eV)
+------------------------------------------------------------------------- */
+
+double Min::total_torque()
+{
+  double fmsq,ftotsqone,ftotsqall;
+  int nlocal = atom->nlocal;
+  double hbar = force->hplanck/MY_2PI;
+  double tx,ty,tz;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+
+  fmsq = ftotsqone = ftotsqall = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    tx = fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1];
+    ty = fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2];
+    tz = fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0];
+    fmsq = tx*tx + ty*ty + tz*tz;
+    ftotsqone += fmsq;
+  }
+
+  // summing all fmsqtot on this replica
+
+  MPI_Allreduce(&ftotsqone,&ftotsqall,1,MPI_DOUBLE,MPI_SUM,world);
+
+  // multiply it by hbar so that units are in eV
+  
+  return sqrt(ftotsqall) * hbar;
+}
+
+/* ----------------------------------------------------------------------
+   compute and return max_i ||mag. torque components|| (in eV)
+------------------------------------------------------------------------- */
+
+double Min::inf_torque()
+{
+  double fmsq,fmaxsqone,fmaxsqall;
+  int nlocal = atom->nlocal;
+  double hbar = force->hplanck/MY_2PI;
+  double tx,ty,tz;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+
+  fmsq = fmaxsqone = fmaxsqall = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    tx = fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1];
+    ty = fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2];
+    tz = fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0];
+    fmaxsqone = MAX(fmaxsqone,tx*tx);
+    fmaxsqone = MAX(fmaxsqone,ty*ty);
+    fmaxsqone = MAX(fmaxsqone,tz*tz);
+  }
+
+  // finding max fm on this replica
+
+  fmaxsqall = fmaxsqone;
+  MPI_Allreduce(&fmaxsqone,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,world);
+
+  // multiply it by hbar so that units are in eV
+
+  return sqrt(fmaxsqall) * hbar;
+}
+
+/* ----------------------------------------------------------------------
+   compute and return max_i ||mag. torque_i|| (in eV)
+------------------------------------------------------------------------- */
+
+double Min::max_torque()
+{
+  double fmsq,fmaxsqone,fmaxsqall;
+  int nlocal = atom->nlocal;
+  double hbar = force->hplanck/MY_2PI;
+  double tx,ty,tz;
+  double **sp = atom->sp;
+  double **fm = atom->fm;
+
+  fmsq = fmaxsqone = fmaxsqall = 0.0;
+  for (int i = 0; i < nlocal; i++) {
+    tx = fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1];
+    ty = fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2];
+    tz = fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0];
+    fmsq = tx*tx + ty*ty + tz*tz;
+    fmaxsqone = MAX(fmaxsqone,fmsq);
+  }
+
+  // finding max fm on this replica
+
+  fmaxsqall = fmaxsqone;
+  MPI_Allreduce(&fmaxsqone,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,world);
+
+  // multiply it by hbar so that units are in eV
+
+  return sqrt(fmaxsqall) * hbar;
+}
+
 /* ----------------------------------------------------------------------
    possible stop conditions
 ------------------------------------------------------------------------- */