remove unused custom constructor

src/SPIN/neb_spin.cpp

@@ -80,79 +80,6 @@ NEBSpin::NEBSpin(LAMMPS *lmp) : Pointers(lmp) {
   if (lmp->citeme) lmp->citeme->add(cite_neb_spin);
 }
 
-/* ----------------------------------------------------------------------
-   internal NEBSpin constructor, called from TAD
-------------------------------------------------------------------------- */
-
-NEBSpin::NEBSpin(LAMMPS *lmp, double etol_in, double ftol_in, int n1steps_in,
-         int n2steps_in, int nevery_in, double *buf_init, double *buf_final)
-  : Pointers(lmp)
-{
-
-  etol = etol_in;
-  ttol = ftol_in;
-  n1steps = n1steps_in;
-  n2steps = n2steps_in;
-  nevery = nevery_in;
-
-  // replica info
-
-  nreplica = universe->nworlds;
-  ireplica = universe->iworld;
-  me_universe = universe->me;
-  uworld = universe->uworld;
-  MPI_Comm_rank(world,&me);
-
-  // fraction to interpolate intermediate replica
-
-  double fraction = ireplica/(nreplica-1.0);
-
-  double **sp = atom->sp;
-  int nlocal = atom->nlocal;
-
-  int temp_flag,rot_flag;
-  temp_flag = rot_flag = 0;
-  int ii = 0;
-  double spinit[3],spfinal[3];
-  for (int i = 0; i < nlocal; i++) {
-
-    spinit[0] = buf_init[ii];
-    spinit[1] = buf_init[ii+1];
-    spinit[2] = buf_init[ii+2];
-    spfinal[0] = buf_final[ii];
-    spfinal[1] = buf_final[ii+1];
-    spfinal[2] = buf_final[ii+2];
-
-    // interpolate intermediate spin states
-
-    if (fraction == 0.0) {
-      sp[i][0] = spinit[0];
-      sp[i][1] = spinit[1];
-      sp[i][2] = spinit[2];
-    } else if (fraction == 1.0) {
-      sp[i][0] = spfinal[0];
-      sp[i][1] = spfinal[1];
-      sp[i][2] = spfinal[2];
-    } else {
-      temp_flag = initial_rotation(spinit,spfinal,fraction);
-      rot_flag = MAX(temp_flag,rot_flag);
-      sp[i][0] = spfinal[0];
-      sp[i][1] = spfinal[1];
-      sp[i][2] = spfinal[2];
-    }
-
-    ii += 3;
-  }
-
-  // warning message if one or more couples (spi,spf) were aligned
-  // this breaks Rodrigues' formula, and an arbitrary rotation
-  // vector has to be chosen
-
-  if ((rot_flag > 0) && (comm->me == 0))
-    error->warning(FLERR,"arbitrary initial rotation of one or more spin(s)");
-
-}
-
 /* ---------------------------------------------------------------------- */
 
 NEBSpin::~NEBSpin()

src/SPIN/neb_spin.h

@@ -28,7 +28,6 @@ namespace LAMMPS_NS {
 class NEBSpin : protected Pointers {
  public:
   NEBSpin(class LAMMPS *);
-  NEBSpin(class LAMMPS *, double, double, int, int, int, double *, double *);
   ~NEBSpin();
   void command(int, char **);  // process neb/spin command
   void run();                  // run NEBSpin