Commit 3cabfd13 authored by julient31's avatar julient31
Browse files

Commit JT 032619 

- finish merge of min_spin.cpp
- test output
parent b8747ce8

src/SPIN/min_spin.cpp

+0 −116
Original line number Diff line number Diff line
@@ -51,11 +51,7 @@ MinSpin::MinSpin(LAMMPS *lmp) : Min(lmp) {} 
void MinSpin::init()

{

  alpha_damp = 1.0;

<<<<<<< HEAD

  discret_factor = 10.0;

=======

  discrete_factor = 10.0;

>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620



  Min::init();
@@ -88,15 +84,9 @@ int MinSpin::modify_param(int narg, char **arg) 
    alpha_damp = force->numeric(FLERR,arg[1]);

    return 2;

  }

<<<<<<< HEAD

  if (strcmp(arg[0],"discret_factor") == 0) {

    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");

    discret_factor = force->numeric(FLERR,arg[1]);

=======

  if (strcmp(arg[0],"discrete_factor") == 0) {

    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");

    discrete_factor = force->numeric(FLERR,arg[1]);

>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620

    return 2;

  }

  return 0;
@@ -114,17 +104,10 @@ void MinSpin::reset_vectors() 
  // size sp is 4N vector

  nvec = 4 * atom->nlocal;

  if (nvec) spvec = atom->sp[0];

<<<<<<< HEAD

  

  nvec = 3 * atom->nlocal;

  if (nvec) fmvec = atom->fm[0];

  

=======



  nvec = 3 * atom->nlocal;

  if (nvec) fmvec = atom->fm[0];



>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620

  if (nvec) xvec = atom->x[0];

  if (nvec) fvec = atom->f[0];

}
@@ -136,11 +119,7 @@ void MinSpin::reset_vectors() 
int MinSpin::iterate(int maxiter)

{

  bigint ntimestep;

<<<<<<< HEAD

  double fmdotfm,fmdotfmall;

=======

  double fmdotfm;

>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620

  int flag,flagall;



  for (int iter = 0; iter < maxiter; iter++) {
@@ -153,21 +132,12 @@ int MinSpin::iterate(int maxiter) 


    // optimize timestep accross processes / replicas

    // need a force calculation for timestep optimization

<<<<<<< HEAD



    energy_force(0);

    dts = evaluate_dt();



    // apply damped precessional dynamics to the spins



=======



    energy_force(0);

    dts = evaluate_dt();



    // apply damped precessional dynamics to the spins



>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620

    advance_spins(dts);



    eprevious = ecurrent;
@@ -230,18 +200,10 @@ double MinSpin::evaluate_dt() 
  double fmsq;

  double fmaxsqone,fmaxsqloc,fmaxsqall;

  int nlocal = atom->nlocal;

<<<<<<< HEAD

  int *mask = atom->mask;

  double **fm = atom->fm;



  // finding max fm on this proc. 

  

=======

  double **fm = atom->fm;



  // finding max fm on this proc.



>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620

  fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;

  for (int i = 0; i < nlocal; i++) {

    fmsq = fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2];
@@ -249,17 +211,10 @@ double MinSpin::evaluate_dt() 
  }



  // finding max fm on this replica

<<<<<<< HEAD



  fmaxsqloc = fmaxsqone;

  MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);



=======



  fmaxsqloc = fmaxsqone;

  MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);



>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620

  // finding max fm over all replicas, if necessary

  // this communicator would be invalid for multiprocess replicas
@@ -272,17 +227,10 @@ double MinSpin::evaluate_dt() 
  if (fmaxsqall == 0.0)

    error->all(FLERR,"Incorrect fmaxsqall calculation");



<<<<<<< HEAD

  // define max timestep by dividing by the 

  // inverse of max frequency by discret_factor



  dtmax = MY_2PI/(discret_factor*sqrt(fmaxsqall));

=======

  // define max timestep by dividing by the

  // inverse of max frequency by discrete_factor



  dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall));

>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620



  return dtmax;

}
@@ -294,51 +242,17 @@ double MinSpin::evaluate_dt() 
void MinSpin::advance_spins(double dts)

{

  int nlocal = atom->nlocal;

<<<<<<< HEAD

  int *mask = atom->mask;

=======

>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620

  double **sp = atom->sp;

  double **fm = atom->fm;

  double tdampx,tdampy,tdampz;

  double msq,scale,fm2,energy,dts2;

  double cp[3],g[3];



<<<<<<< HEAD

  dts2 = dts*dts;		

=======

  dts2 = dts*dts;

>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620



  // loop on all spins on proc.



  for (int i = 0; i < nlocal; i++) {

<<<<<<< HEAD

    

    // calc. damping torque

    

    tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);

    tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);

    tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);

    

    // apply advance algorithm (geometric, norm preserving)

    

    fm2 = (tdampx*tdampx+tdampy*tdampy+tdampz*tdampz);

    energy = (sp[i][0]*tdampx)+(sp[i][1]*tdampy)+(sp[i][2]*tdampz);

    

    cp[0] = tdampy*sp[i][2]-tdampz*sp[i][1];

    cp[1] = tdampz*sp[i][0]-tdampx*sp[i][2];

    cp[2] = tdampx*sp[i][1]-tdampy*sp[i][0];

    

    g[0] = sp[i][0]+cp[0]*dts;

    g[1] = sp[i][1]+cp[1]*dts;

    g[2] = sp[i][2]+cp[2]*dts;

    		

    g[0] += (tdampx*energy-0.5*sp[i][0]*fm2)*0.5*dts2;

    g[1] += (tdampy*energy-0.5*sp[i][1]*fm2)*0.5*dts2;

    g[2] += (tdampz*energy-0.5*sp[i][2]*fm2)*0.5*dts2;

    		

=======



    // calc. damping torque
@@ -363,34 +277,22 @@ void MinSpin::advance_spins(double dts) 
    g[1] += (tdampy*energy-0.5*sp[i][1]*fm2)*0.5*dts2;

    g[2] += (tdampz*energy-0.5*sp[i][2]*fm2)*0.5*dts2;



>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620

    g[0] /= (1+0.25*fm2*dts2);

    g[1] /= (1+0.25*fm2*dts2);

    g[2] /= (1+0.25*fm2*dts2);



    sp[i][0] = g[0];

    sp[i][1] = g[1];

<<<<<<< HEAD

    sp[i][2] = g[2];



    // renormalization (check if necessary)



=======

    sp[i][2] = g[2];



    // renormalization (check if necessary)



>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620

    msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2];

    scale = 1.0/sqrt(msq);

    sp[i][0] *= scale;

    sp[i][1] *= scale;

    sp[i][2] *= scale;

<<<<<<< HEAD

    

=======



>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620

    // no comm. to atoms with same tag

    // because no need for simplecticity

  }
@@ -402,23 +304,13 @@ void MinSpin::advance_spins(double dts) 


double MinSpin::fmnorm_sqr()

{

<<<<<<< HEAD

  int i,n;

  double *fmatom;



=======

>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620

  int nlocal = atom->nlocal;

  double tx,ty,tz;

  double **sp = atom->sp;

  double **fm = atom->fm;



  // calc. magnetic torques

<<<<<<< HEAD

  

=======



>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620

  double local_norm2_sqr = 0.0;

  for (int i = 0; i < nlocal; i++) {

    tx = (fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
@@ -427,19 +319,11 @@ double MinSpin::fmnorm_sqr() 


    local_norm2_sqr += tx*tx + ty*ty + tz*tz;

  }

<<<<<<< HEAD

  

  // no extra atom calc. for spins 



  if (nextra_atom)

   error->all(FLERR,"extra atom option not available yet"); 

=======



  // no extra atom calc. for spins



  if (nextra_atom)

    error->all(FLERR,"extra atom option not available yet");

>>>>>>> e2e4fe2cf7a95a04ae6a7de93d9b72ad56f0b620



  double norm2_sqr = 0.0;

  MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world);

src/SPIN/neb_spin.cpp

+2 −1
Original line number Diff line number Diff line
@@ -901,7 +901,8 @@ void NEB_spin::print_status() 
              gradvnorm0,gradvnorm1,gradvnormc);

      fprintf(ulogfile,"%12.8g %12.8g %12.8g ",ebf,ebr,endpt);

      for (int i = 0; i < nreplica; i++)

        fprintf(ulogfile,"%12.8g %12.8g ",rdist[i],all[i][0]);

        //fprintf(ulogfile,"%12.8g %12.8g ",rdist[i],all[i][0]);

        fprintf(ulogfile,"%12.8g %12.8g %12.8g %12.8g ",rdist[i],all[i][0],all[i][2],all[i][5]);

      if (verbose) {

        fprintf(ulogfile,"%12.5g %12.5g %12.5g %12.5g %12.5g %12.5g",

                NAN,180-acos(all[0][5])*todeg,180-acos(all[0][6])*todeg,

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