Commit 5f0e6d0a authored by julient31's avatar julient31
Browse files

Commit JT2 052418

parent 99f42744

examples/SPIN/bfo/in.spin.bfo

+2 −3
Changes for examples/SPIN/bfo/in.spin.bfo: 2 added lines, 3 removed lines.
Original line number Diff line number Diff line
@@ -21,9 +21,9 @@ mass 1 1.0 


set 		group all spin/random 11 2.50



pair_style 	hybrid/overlay spin/exchange 6.0 spin/me 4.5

pair_style 	hybrid/overlay spin/exchange 6.0 spin/magelec 4.5

pair_coeff 	* * spin/exchange exchange 6.0 -0.01575 0.0 1.965

pair_coeff 	* * spin/me me 4.5 0.000109 1.0 1.0 1.0

pair_coeff 	* * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0



neighbor 	0.1 bin

neigh_modify 	every 10 check yes delay 20
@@ -51,4 +51,3 @@ compute outsp all property/atom spx spy spz sp fmx fmy fmz 
dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]



run 		5000

examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp

+3 −2
Changes for examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp: 3 added lines, 2 removed lines.
Original line number Diff line number Diff line
@@ -28,13 +28,14 @@ pair_coeff * * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy 
pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567

#pair_coeff 	* * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652  





neighbor 	0.1 bin

neigh_modify 	every 10 check yes delay 20



fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0

fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0

fix 		2 all langevin/spin 0.0 0.0 21



fix 		3 all nve/spin lattice yes



timestep	0.0001

src/SPIN/pair_spin.cpp

+0 −4
Changes for src/SPIN/pair_spin.cpp: 0 added lines, 4 removed lines.
Original line number Diff line number Diff line
@@ -41,10 +41,6 @@ 
#include "pair_hybrid.h"

#include "pair_hybrid_overlay.h"

#include "pair_spin.h"

#include "pair_spin_dmi.h"

#include "pair_spin_exchange.h"

#include "pair_spin_neel.h"

#include "pair_spin_me.h"

#include "update.h"



using namespace LAMMPS_NS;

src/SPIN/pair_spin_exchange.cpp

+0 −2
Changes for src/SPIN/pair_spin_exchange.cpp: 0 added lines, 2 removed lines.
Original line number Diff line number Diff line
@@ -173,8 +173,6 @@ void PairSpinExchange::init_style() 
    }

  }



  printf("test lattice flag: %d \n",lattice_flag);



}



/* ----------------------------------------------------------------------

src/SPIN/pair_spin_me.cpp→src/SPIN/pair_spin_magelec.cpp

+41 −40
Changes for src/SPIN/pair_spin_magelec.cpp: 41 added lines, 40 removed lines.
Original line number Diff line number Diff line
@@ -38,7 +38,7 @@ 
#include "math_const.h"

#include "memory.h"

#include "modify.h"

#include "pair_spin_me.h"

#include "pair_spin_magelec.h"

#include "update.h"



using namespace LAMMPS_NS;
@@ -46,8 +46,9 @@ using namespace MathConst; 


/* ---------------------------------------------------------------------- */



PairSpinMe::PairSpinMe(LAMMPS *lmp) : PairSpin(lmp)

PairSpinMagelec::PairSpinMagelec(LAMMPS *lmp) : PairSpin(lmp)

{

  hbar = force->hplanck/MY_2PI;

  single_enable = 0;

  no_virial_fdotr_compute = 1;

  lattice_flag = 0;
@@ -55,11 +56,11 @@ PairSpinMe::PairSpinMe(LAMMPS *lmp) : PairSpin(lmp) 


/* ---------------------------------------------------------------------- */



PairSpinMe::~PairSpinMe()

PairSpinMagelec::~PairSpinMagelec()

{

  if (allocated) {

    memory->destroy(setflag);

    memory->destroy(cut_spin_me);

    memory->destroy(cut_spin_magelec);

    memory->destroy(ME);

    memory->destroy(ME_mech);

    memory->destroy(v_mex);
@@ -73,7 +74,7 @@ PairSpinMe::~PairSpinMe() 
   global settings

------------------------------------------------------------------------- */



void PairSpinMe::settings(int narg, char **arg)

void PairSpinMagelec::settings(int narg, char **arg)

{

  if (narg < 1 || narg > 2)

    error->all(FLERR,"Incorrect number of args in pair_style pair/spin command");
@@ -81,7 +82,7 @@ void PairSpinMe::settings(int narg, char **arg) 
  if (strcmp(update->unit_style,"metal") != 0)

    error->all(FLERR,"Spin simulations require metal unit style");

    

  cut_spin_me_global = force->numeric(FLERR,arg[0]);

  cut_spin_magelec_global = force->numeric(FLERR,arg[0]);

    

  // reset cutoffs that have been explicitly set
@@ -90,7 +91,7 @@ void PairSpinMe::settings(int narg, char **arg) 
    for (i = 1; i <= atom->ntypes; i++)

      for (j = i+1; j <= atom->ntypes; j++)

        if (setflag[i][j]) {

          cut_spin_me[i][j] = cut_spin_me_global;

          cut_spin_magelec[i][j] = cut_spin_magelec_global;

        }

  }
@@ -100,20 +101,20 @@ void PairSpinMe::settings(int narg, char **arg) 
   set coeffs for one or more type spin pairs (only one for now)

------------------------------------------------------------------------- */



void PairSpinMe::coeff(int narg, char **arg)

void PairSpinMagelec::coeff(int narg, char **arg)

{

  const double hbar = force->hplanck/MY_2PI;



  if (!allocated) allocate();



  if (strcmp(arg[2],"me")==0) {

  if (strcmp(arg[2],"magelec")==0) {

    if (narg != 8) error->all(FLERR,"Incorrect args in pair_style command");

    int ilo,ihi,jlo,jhi;

    force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);

    force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);

    

    const double rij = force->numeric(FLERR,arg[3]);

    const double me = (force->numeric(FLERR,arg[4]));

    const double magelec = (force->numeric(FLERR,arg[4]));

    double mex = force->numeric(FLERR,arg[5]);  

    double mey = force->numeric(FLERR,arg[6]); 

    double mez = force->numeric(FLERR,arg[7]);
@@ -126,9 +127,9 @@ void PairSpinMe::coeff(int narg, char **arg) 
    int count = 0;

    for (int i = ilo; i <= ihi; i++) {

      for (int j = MAX(jlo,i); j <= jhi; j++) {

        cut_spin_me[i][j] = rij;

        ME[i][j] = me/hbar;

        ME_mech[i][j] = me;

        cut_spin_magelec[i][j] = rij;

        ME[i][j] = magelec/hbar;

        ME_mech[i][j] = magelec;

        v_mex[i][j] = mex;

        v_mey[i][j] = mey;

        v_mez[i][j] = mez;
@@ -145,7 +146,7 @@ void PairSpinMe::coeff(int narg, char **arg) 
   init specific to this pair style

------------------------------------------------------------------------- */



void PairSpinMe::init_style()

void PairSpinMagelec::init_style()

{

  if (!atom->sp_flag)

    error->all(FLERR,"Pair spin requires atom/spin style");
@@ -181,29 +182,29 @@ void PairSpinMe::init_style() 
   init for one type pair i,j and corresponding j,i

------------------------------------------------------------------------- */



double PairSpinMe::init_one(int i, int j)

double PairSpinMagelec::init_one(int i, int j)

{

   

   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");



  return cut_spin_me_global;

  return cut_spin_magelec_global;

}



/* ----------------------------------------------------------------------

   extract the larger cutoff

------------------------------------------------------------------------- */



void *PairSpinMe::extract(const char *str, int &dim)

void *PairSpinMagelec::extract(const char *str, int &dim)

{

  dim = 0;

  if (strcmp(str,"cut") == 0) return (void *) &cut_spin_me_global;

  if (strcmp(str,"cut") == 0) return (void *) &cut_spin_magelec_global;

  return NULL;

}





/* ---------------------------------------------------------------------- */



void PairSpinMe::compute(int eflag, int vflag)

void PairSpinMagelec::compute(int eflag, int vflag)

{

  int i,j,ii,jj,inum,jnum,itype,jtype;  

  double evdwl, ecoul;
@@ -277,14 +278,14 @@ void PairSpinMe::compute(int eflag, int vflag) 


      jtype = type[j];



      local_cut2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype];

      local_cut2 = cut_spin_magelec[itype][jtype]*cut_spin_magelec[itype][jtype];



      // compute me interaction



      if (rsq <= local_cut2) {

	compute_me(i,j,rsq,eij,fmi,spj);

	compute_magelec(i,j,rsq,eij,fmi,spj);

	if (lattice_flag) {

	  compute_me_mech(i,j,fi,spi,spj);

	  compute_magelec_mech(i,j,fi,spi,spj);

	}

      }
@@ -318,7 +319,7 @@ void PairSpinMe::compute(int eflag, int vflag) 


/* ---------------------------------------------------------------------- */



void PairSpinMe::compute_single_pair(int ii, double fmi[3]) 

void PairSpinMagelec::compute_single_pair(int ii, double fmi[3]) 

{

  int *type = atom->type;

  double **x = atom->x;
@@ -354,7 +355,7 @@ void PairSpinMe::compute_single_pair(int ii, double fmi[3]) 
    j = jlist[jj];

    j &= NEIGHMASK;

    jtype = type[j];

    local_cut2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype];

    local_cut2 = cut_spin_magelec[itype][jtype]*cut_spin_magelec[itype][jtype];



    spj[0] = sp[j][0];

    spj[1] = sp[j][1];
@@ -370,7 +371,7 @@ void PairSpinMe::compute_single_pair(int ii, double fmi[3]) 
    eij[2] = inorm*rij[2];



    if (rsq <= local_cut2) {

      compute_me(i,j,rsq,eij,fmi,spj);

      compute_magelec(i,j,rsq,eij,fmi,spj);

    }

  }
@@ -378,14 +379,14 @@ void PairSpinMe::compute_single_pair(int ii, double fmi[3]) 


/* ---------------------------------------------------------------------- */



void PairSpinMe::compute_me(int i, int j, double rsq, double eij[3], double fmi[3], double spj[3]) 

void PairSpinMagelec::compute_magelec(int i, int j, double rsq, double eij[3], double fmi[3], double spj[3]) 

{

  int *type = atom->type;  

  int itype, jtype;

  itype = type[i];

  jtype = type[j];

  

  double local_cut2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; 

  double local_cut2 = cut_spin_magelec[itype][jtype]*cut_spin_magelec[itype][jtype]; 

 

  if (rsq <= local_cut2) {

    double meix,meiy,meiz;
@@ -416,7 +417,7 @@ void PairSpinMe::compute_me(int i, int j, double rsq, double eij[3], double fmi[ 


/* ---------------------------------------------------------------------- */



void PairSpinMe::compute_me_mech(int i, int j, double fi[3], double spi[3], double spj[3])

void PairSpinMagelec::compute_magelec_mech(int i, int j, double fi[3], double spi[3], double spj[3])

{

  int *type = atom->type;  

  int itype, jtype;
@@ -448,7 +449,7 @@ void PairSpinMe::compute_me_mech(int i, int j, double fi[3], double spi[3], doub 
   allocate all arrays

------------------------------------------------------------------------- */



void PairSpinMe::allocate()

void PairSpinMagelec::allocate()

{

  allocated = 1;

  int n = atom->ntypes;
@@ -458,7 +459,7 @@ void PairSpinMe::allocate() 
    for (int j = i; j <= n; j++)

      setflag[i][j] = 0;

 

  memory->create(cut_spin_me,n+1,n+1,"pair/spin/me:cut_spin_me");

  memory->create(cut_spin_magelec,n+1,n+1,"pair/spin/me:cut_spin_magelec");

  memory->create(ME,n+1,n+1,"pair/spin/me:ME");

  memory->create(ME_mech,n+1,n+1,"pair/spin/me:ME_mech");

  memory->create(v_mex,n+1,n+1,"pair/spin/me:ME_vector_x");
@@ -471,7 +472,7 @@ void PairSpinMe::allocate() 
   proc 0 writes to restart file

------------------------------------------------------------------------- */



void PairSpinMe::write_restart(FILE *fp)

void PairSpinMagelec::write_restart(FILE *fp)

{

  write_restart_settings(fp);
@@ -484,7 +485,7 @@ void PairSpinMe::write_restart(FILE *fp) 
        fwrite(&v_mex[i][j],sizeof(double),1,fp);

        fwrite(&v_mey[i][j],sizeof(double),1,fp);

        fwrite(&v_mez[i][j],sizeof(double),1,fp);

        fwrite(&cut_spin_me[i][j],sizeof(double),1,fp);

        fwrite(&cut_spin_magelec[i][j],sizeof(double),1,fp);

      }

    }

}
@@ -493,7 +494,7 @@ void PairSpinMe::write_restart(FILE *fp) 
   proc 0 reads from restart file, bcasts

------------------------------------------------------------------------- */



void PairSpinMe::read_restart(FILE *fp)

void PairSpinMagelec::read_restart(FILE *fp)

{

  read_restart_settings(fp);
@@ -511,13 +512,13 @@ void PairSpinMe::read_restart(FILE *fp) 
          fread(&v_mex[i][j],sizeof(double),1,fp);

          fread(&v_mey[i][j],sizeof(double),1,fp);

          fread(&v_mez[i][j],sizeof(double),1,fp);

          fread(&cut_spin_me[i][j],sizeof(double),1,fp);

          fread(&cut_spin_magelec[i][j],sizeof(double),1,fp);

        }

        MPI_Bcast(&ME[i][j],1,MPI_DOUBLE,0,world);

        MPI_Bcast(&v_mex[i][j],1,MPI_DOUBLE,0,world);

        MPI_Bcast(&v_mey[i][j],1,MPI_DOUBLE,0,world);

        MPI_Bcast(&v_mez[i][j],1,MPI_DOUBLE,0,world);

        MPI_Bcast(&cut_spin_me[i][j],1,MPI_DOUBLE,0,world);

        MPI_Bcast(&cut_spin_magelec[i][j],1,MPI_DOUBLE,0,world);

      }

    }

  }
@@ -527,9 +528,9 @@ void PairSpinMe::read_restart(FILE *fp) 
   proc 0 writes to restart file

------------------------------------------------------------------------- */



void PairSpinMe::write_restart_settings(FILE *fp)

void PairSpinMagelec::write_restart_settings(FILE *fp)

{

  fwrite(&cut_spin_me_global,sizeof(double),1,fp);

  fwrite(&cut_spin_magelec_global,sizeof(double),1,fp);

  fwrite(&offset_flag,sizeof(int),1,fp);

  fwrite(&mix_flag,sizeof(int),1,fp);

}
@@ -538,14 +539,14 @@ void PairSpinMe::write_restart_settings(FILE *fp) 
   proc 0 reads from restart file, bcasts

------------------------------------------------------------------------- */



void PairSpinMe::read_restart_settings(FILE *fp)

void PairSpinMagelec::read_restart_settings(FILE *fp)

{

  if (comm->me == 0) {

    fread(&cut_spin_me_global,sizeof(double),1,fp);

    fread(&cut_spin_magelec_global,sizeof(double),1,fp);

    fread(&offset_flag,sizeof(int),1,fp);

    fread(&mix_flag,sizeof(int),1,fp);

  }

  MPI_Bcast(&cut_spin_me_global,1,MPI_DOUBLE,0,world);

  MPI_Bcast(&cut_spin_magelec_global,1,MPI_DOUBLE,0,world);

  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);

  MPI_Bcast(&mix_flag,1,MPI_INT,0,world); 

}

CRA Git | Maintained and supported by SUSTech CRA and CCSE