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Commit JT2 052418

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This commit is contained in:
julient31
2018-05-24 12:55:39 -06:00
parent 99f4274483
commit 5f0e6d0aa7
6 changed files with 58 additions and 63 deletions
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5
examples/SPIN/bfo/in.spin.bfo
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@ -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

5
examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp
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@ -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

4
src/SPIN/pair_spin.cpp
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@ -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;

2
src/SPIN/pair_spin_exchange.cpp
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@ -173,8 +173,6 @@ void PairSpinExchange::init_style()
}
}
printf("test lattice flag: %d \n",lattice_flag);
}
/* ----------------------------------------------------------------------

81
src/SPIN/pair_spin_me.cpp → src/SPIN/pair_spin_magelec.cpp
View File

@ -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);
}

24
src/SPIN/pair_spin_me.h → src/SPIN/pair_spin_magelec.h
View File

@ -13,21 +13,21 @@
#ifdef PAIR_CLASS
PairStyle(spin/me,PairSpinMe)
PairStyle(spin/magelec,PairSpinMagelec)
#else
#ifndef LMP_PAIR_SPIN_ME_H
#define LMP_PAIR_SPIN_ME_H
#ifndef LMP_PAIR_SPIN_MAGELEC_H
#define LMP_PAIR_SPIN_MAGELEC_H
#include "pair_spin.h"
namespace LAMMPS_NS {
class PairSpinMe : public PairSpin {
class PairSpinMagelec : public PairSpin {
public:
PairSpinMe(class LAMMPS *);
virtual ~PairSpinMe();
PairSpinMagelec(class LAMMPS *);
virtual ~PairSpinMagelec();
void settings(int, char **);
void coeff(int, char **);
void init_style();
@ -37,20 +37,20 @@ class PairSpinMe : public PairSpin {
void compute(int, int);
void compute_single_pair(int, double *);
void compute_me(int, int, double, double *, double *, double *);
void compute_me_mech(int, int, double *, double *, double *);
void compute_magelec(int, int, double, double *, double *, double *);
void compute_magelec_mech(int, int, double *, double *, double *);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
double cut_spin_me_global; // global me cutoff
double cut_spin_magelec_global; // global me cutoff
protected:
double **ME, **ME_mech; // me coeff in eV
double **v_mex, **v_mey, **v_mez; // me direction
double **cut_spin_me; // me cutoff distance
double **ME, **ME_mech; // magelec coeff in eV
double **v_mex, **v_mey, **v_mez; // magelec direction
double **cut_spin_magelec; // magelec cutoff distance
int lattice_flag; // flag for mech force computation
class FixNVESpin *lockfixnvespin; // ptr to FixNVESpin for setups