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Bfo spin #1355

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merged 3 commits into from
Mar 5, 2019
Merged

Bfo spin #1355

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9915a67
Commit JT 020419
Feb 4, 2019
849e520
Merge branch 'clean-master2' of github.com:julient31/lammps into bfo_…
julient31 Mar 4, 2019
ab0c35b
Commit JT 030419
julient31 Mar 4, 2019
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88 changes: 57 additions & 31 deletions src/SPIN/pair_spin_dmi.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -329,7 +329,9 @@ void PairSpinDmi::compute(int eflag, int vflag)

}

/* ---------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
update the pair interactions fmi acting on the spin ii
------------------------------------------------------------------------- */

void PairSpinDmi::compute_single_pair(int ii, double fmi[3])
{
Expand All @@ -341,52 +343,76 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3])
double delx,dely,delz;
double spj[3];

int i,j,jnum,itype,jtype;
int *ilist,*jlist,*numneigh,**firstneigh;
int i,j,jnum,itype,jtype,ntypes;
int k,locflag;
int *jlist,*numneigh,**firstneigh;

double rsq, inorm;

ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;

// check if interaction applies to type of ii

itype = type[ii];
ntypes = atom->ntypes;
locflag = 0;
k = 1;
while (k <= ntypes) {
if (k <= itype) {
if (setflag[k][itype] == 1) {
locflag =1;
break;
}
k++;
} else if (k > itype) {
if (setflag[itype][k] == 1) {
locflag =1;
break;
}
k++;
} else error->all(FLERR,"Wrong type number");
}

i = ilist[ii];
itype = type[i];
// if interaction applies to type ii,
// locflag = 1 and compute pair interaction

xi[0] = x[i][0];
xi[1] = x[i][1];
xi[2] = x[i][2];
//i = ilist[ii];
if (locflag == 1) {

jlist = firstneigh[i];
jnum = numneigh[i];
xi[0] = x[ii][0];
xi[1] = x[ii][1];
xi[2] = x[ii][2];

for (int jj = 0; jj < jnum; jj++) {
jlist = firstneigh[ii];
jnum = numneigh[ii];

j = jlist[jj];
j &= NEIGHMASK;
jtype = type[j];
for (int jj = 0; jj < jnum; jj++) {

spj[0] = sp[j][0];
spj[1] = sp[j][1];
spj[2] = sp[j][2];
j = jlist[jj];
j &= NEIGHMASK;
jtype = type[j];

delx = xi[0] - x[j][0];
dely = xi[1] - x[j][1];
delz = xi[2] - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
inorm = 1.0/sqrt(rsq);
eij[0] = -inorm*delx;
eij[1] = -inorm*dely;
eij[2] = -inorm*delz;
spj[0] = sp[j][0];
spj[1] = sp[j][1];
spj[2] = sp[j][2];

local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype];
delx = xi[0] - x[j][0];
dely = xi[1] - x[j][1];
delz = xi[2] - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
inorm = 1.0/sqrt(rsq);
eij[0] = -inorm*delx;
eij[1] = -inorm*dely;
eij[2] = -inorm*delz;

if (rsq <= local_cut2) {
compute_dmi(i,j,eij,fmi,spj);
}
local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype];

if (rsq <= local_cut2) {
compute_dmi(ii,j,eij,fmi,spj);
}
}
}

}

/* ----------------------------------------------------------------------
Expand Down
80 changes: 52 additions & 28 deletions src/SPIN/pair_spin_exchange.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -97,7 +97,7 @@ void PairSpinExchange::settings(int narg, char **arg)
}

/* ----------------------------------------------------------------------
set coeffs for one or more type spin pairs (only one for now)
set coeffs for one or more type spin pairs
------------------------------------------------------------------------- */

void PairSpinExchange::coeff(int narg, char **arg)
Expand Down Expand Up @@ -318,7 +318,6 @@ void PairSpinExchange::compute(int eflag, int vflag)

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

int *type = atom->type;
double **x = atom->x;
double **sp = atom->sp;
Expand All @@ -327,46 +326,70 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3])
double delx,dely,delz;
double spj[3];

int i,j,jnum,itype,jtype;
int *ilist,*jlist,*numneigh,**firstneigh;
int i,j,jnum,itype,jtype,ntypes;
int k,locflag;
int *jlist,*numneigh,**firstneigh;

double rsq;

ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;

i = ilist[ii];
itype = type[i];
// check if interaction applies to type of ii

itype = type[ii];
ntypes = atom->ntypes;
locflag = 0;
k = 1;
while (k <= ntypes) {
if (k <= itype) {
if (setflag[k][itype] == 1) {
locflag =1;
break;
}
k++;
} else if (k > itype) {
if (setflag[itype][k] == 1) {
locflag =1;
break;
}
k++;
} else error->all(FLERR,"Wrong type number");
}

// if interaction applies to type ii,
// locflag = 1 and compute pair interaction

xi[0] = x[i][0];
xi[1] = x[i][1];
xi[2] = x[i][2];
if (locflag == 1) {

xi[0] = x[ii][0];
xi[1] = x[ii][1];
xi[2] = x[ii][2];

jlist = firstneigh[i];
jnum = numneigh[i];
jlist = firstneigh[ii];
jnum = numneigh[ii];

for (int jj = 0; jj < jnum; jj++) {
for (int jj = 0; jj < jnum; jj++) {

j = jlist[jj];
j &= NEIGHMASK;
jtype = type[j];
local_cut2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype];
j = jlist[jj];
j &= NEIGHMASK;
jtype = type[j];
local_cut2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype];

spj[0] = sp[j][0];
spj[1] = sp[j][1];
spj[2] = sp[j][2];
spj[0] = sp[j][0];
spj[1] = sp[j][1];
spj[2] = sp[j][2];

delx = xi[0] - x[j][0];
dely = xi[1] - x[j][1];
delz = xi[2] - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
delx = xi[0] - x[j][0];
dely = xi[1] - x[j][1];
delz = xi[2] - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;

if (rsq <= local_cut2) {
compute_exchange(i,j,rsq,fmi,spj);
if (rsq <= local_cut2) {
compute_exchange(ii,j,rsq,fmi,spj);
}
}
}

}
}

/* ----------------------------------------------------------------------
Expand Down Expand Up @@ -528,3 +551,4 @@ void PairSpinExchange::read_restart_settings(FILE *fp)
MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
}


105 changes: 65 additions & 40 deletions src/SPIN/pair_spin_magelec.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -142,7 +142,6 @@ void PairSpinMagelec::coeff(int narg, char **arg)
}
if (count == 0)
error->all(FLERR,"Incorrect args in pair_style command");

}

/* ----------------------------------------------------------------------
Expand Down Expand Up @@ -287,7 +286,7 @@ void PairSpinMagelec::compute(int eflag, int vflag)
// compute me interaction

if (rsq <= local_cut2) {
compute_magelec(i,j,rsq,eij,fmi,spj);
compute_magelec(i,j,eij,fmi,spj);
if (lattice_flag) {
compute_magelec_mech(i,j,fi,spi,spj);
}
Expand Down Expand Up @@ -320,7 +319,9 @@ void PairSpinMagelec::compute(int eflag, int vflag)

}

/* ---------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
update the pair interactions fmi acting on the spin ii
------------------------------------------------------------------------- */

void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
{
Expand All @@ -332,55 +333,79 @@ void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
double delx,dely,delz;
double spj[3];

int i,j,jnum,itype,jtype;
int *ilist,*jlist,*numneigh,**firstneigh;
int i,j,jnum,itype,jtype,ntypes;
int k,locflag;
int *jlist,*numneigh,**firstneigh;

double rsq, inorm;

ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;

// check if interaction applies to type of ii

itype = type[ii];
ntypes = atom->ntypes;
locflag = 0;
k = 1;
while (k <= ntypes) {
if (k <= itype) {
if (setflag[k][itype] == 1) {
locflag =1;
break;
}
k++;
} else if (k > itype) {
if (setflag[itype][k] == 1) {
locflag =1;
break;
}
k++;
} else error->all(FLERR,"Wrong type number");
}

i = ilist[ii];
itype = type[i];

xi[0] = x[i][0];
xi[1] = x[i][1];
xi[2] = x[i][2];

jlist = firstneigh[i];
jnum = numneigh[i];

for (int jj = 0; jj < jnum; jj++) {

j = jlist[jj];
j &= NEIGHMASK;
jtype = type[j];
local_cut2 = cut_spin_magelec[itype][jtype]*cut_spin_magelec[itype][jtype];

spj[0] = sp[j][0];
spj[1] = sp[j][1];
spj[2] = sp[j][2];

delx = xi[0] - x[j][0];
dely = xi[1] - x[j][1];
delz = xi[2] - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
inorm = 1.0/sqrt(rsq);
eij[0] = -inorm*delx;
eij[1] = -inorm*dely;
eij[2] = -inorm*delz;

if (rsq <= local_cut2) {
compute_magelec(i,j,rsq,eij,fmi,spj);
// if interaction applies to type ii,
// locflag = 1 and compute pair interaction

if (locflag == 1) {

xi[0] = x[ii][0];
xi[1] = x[ii][1];
xi[2] = x[ii][2];

jlist = firstneigh[ii];
jnum = numneigh[ii];

for (int jj = 0; jj < jnum; jj++) {

j = jlist[jj];
j &= NEIGHMASK;
jtype = type[j];
local_cut2 = cut_spin_magelec[itype][jtype]*cut_spin_magelec[itype][jtype];

spj[0] = sp[j][0];
spj[1] = sp[j][1];
spj[2] = sp[j][2];

delx = xi[0] - x[j][0];
dely = xi[1] - x[j][1];
delz = xi[2] - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
inorm = 1.0/sqrt(rsq);
eij[0] = -inorm*delx;
eij[1] = -inorm*dely;
eij[2] = -inorm*delz;

if (rsq <= local_cut2) {
compute_magelec(ii,j,eij,fmi,spj);
}
}
}

}

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

void PairSpinMagelec::compute_magelec(int i, int j, double /*rsq*/, double eij[3], double fmi[3], double spj[3])
void PairSpinMagelec::compute_magelec(int i, int j, double eij[3], double fmi[3], double spj[3])
{
int *type = atom->type;
int itype, jtype;
Expand Down
2 changes: 1 addition & 1 deletion src/SPIN/pair_spin_magelec.h
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -37,7 +37,7 @@ class PairSpinMagelec : public PairSpin {
void compute(int, int);
void compute_single_pair(int, double *);

void compute_magelec(int, int, double, double *, double *, double *);
void compute_magelec(int, int, double *, double *, double *);
void compute_magelec_mech(int, int, double *, double *, double *);

void write_restart(FILE *);
Expand Down
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