mirror of https://github.com/lammps/lammps.git
whitespace cleanup and dead code removal
This commit is contained in:
Axel Kohlmeyer
parent
36b645d238
commit
7b3f952990
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@ -84,7 +84,7 @@ void ComputeSpin::compute_vector()
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invoked_vector = update->ntimestep;
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countsp = countsptot = 0.0;
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countsp = countsptot = 0.0;
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mag[0] = mag[1] = mag[2] = mag[3] = 0.0;
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magtot[0] = magtot[1] = magtot[2] = magtot[3] = 0.0;
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magenergy = magenergytot = 0.0;
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@ -96,7 +96,7 @@ void ComputeSpin::compute_vector()
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double **sp = atom->sp;
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double **fm = atom->fm;
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double tx,ty,tz;
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int nlocal = atom->nlocal;
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// compute total magnetization and magnetic energy
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@ -105,16 +105,16 @@ void ComputeSpin::compute_vector()
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for (i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) {
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if (atom->sp_flag) {
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mag[0] += sp[i][0];
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mag[1] += sp[i][1];
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mag[2] += sp[i][2];
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magenergy -= (sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]);
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mag[0] += sp[i][0];
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mag[1] += sp[i][1];
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mag[2] += sp[i][2];
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magenergy -= (sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]);
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tx = sp[i][1]*fm[i][2]-sp[i][2]*fm[i][1];
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ty = sp[i][2]*fm[i][0]-sp[i][0]*fm[i][2];
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tz = sp[i][0]*fm[i][1]-sp[i][1]*fm[i][0];
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tempnum += tx*tx+ty*ty+tz*tz;
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tempdenom += sp[i][0]*fm[i][0]+fm[i][1]*sp[i][1]+sp[i][2]*fm[i][2];
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countsp++;
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tempdenom += sp[i][0]*fm[i][0]+fm[i][1]*sp[i][1]+sp[i][2]*fm[i][2];
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countsp++;
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}
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}
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else error->all(FLERR,"Compute compute/spin requires atom/spin style");
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@ -131,8 +131,8 @@ void FixLangevinSpin::init()
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gil_factor = 1.0/(1.0+(alpha_t)*(alpha_t));
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dts = update->dt;
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double hbar = force->hplanck/MY_2PI; // eV/(rad.THz)
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double kb = force->boltz; // eV/K
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double hbar = force->hplanck/MY_2PI; // eV/(rad.THz)
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double kb = force->boltz; // eV/K
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D = (MY_2PI*alpha_t*gil_factor*kb*temp);
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D /= (hbar*dts);
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sigma = sqrt(2.0*D);
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@ -158,7 +158,7 @@ void FixLangevinSpin::add_tdamping(double spi[3], double fmi[3])
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double cpx = fmi[1]*spi[2] - fmi[2]*spi[1];
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double cpy = fmi[2]*spi[0] - fmi[0]*spi[2];
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double cpz = fmi[0]*spi[1] - fmi[1]*spi[0];
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// adding the transverse damping
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fmi[0] -= alpha_t*cpx;
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@ -183,7 +183,7 @@ void FixNVESpin::init()
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npairs = pair->instance_total;
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for (int i = 0; i<npairs; i++) {
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if (force->pair_match("spin",0,i)) {
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npairspin ++;
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npairspin ++;
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}
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}
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}
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@ -203,8 +203,8 @@ void FixNVESpin::init()
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} else if (npairspin > 1) {
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for (int i = 0; i<npairs; i++) {
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if (force->pair_match("spin",0,i)) {
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spin_pairs[count] = (PairSpin *) force->pair_match("spin",0,i);
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count++;
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spin_pairs[count] = (PairSpin *) force->pair_match("spin",0,i);
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count++;
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}
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}
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}
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@ -264,8 +264,8 @@ void FixNVESpin::init()
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void FixNVESpin::initial_integrate(int /*vflag*/)
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{
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double dtfm;
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double **x = atom->x;
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double **x = atom->x;
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double **v = atom->v;
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double **f = atom->f;
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double *rmass = atom->rmass;
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@ -291,32 +291,32 @@ void FixNVESpin::initial_integrate(int /*vflag*/)
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// update half s for all atoms
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if (sector_flag) { // sectoring seq. update
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for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal
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if (sector_flag) { // sectoring seq. update
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for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal
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comm->forward_comm();
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int i = stack_foot[j];
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while (i >= 0) {
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ComputeInteractionsSpin(i);
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AdvanceSingleSpin(i);
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i = forward_stacks[i];
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AdvanceSingleSpin(i);
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i = forward_stacks[i];
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}
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}
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for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal
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for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal
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comm->forward_comm();
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int i = stack_head[j];
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while (i >= 0) {
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ComputeInteractionsSpin(i);
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AdvanceSingleSpin(i);
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i = backward_stacks[i];
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AdvanceSingleSpin(i);
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i = backward_stacks[i];
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}
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}
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} else if (sector_flag == 0) { // serial seq. update
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comm->forward_comm(); // comm. positions of ghost atoms
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for (int i = 0; i < nlocal; i++){ // advance quarter s for nlocal
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} else if (sector_flag == 0) { // serial seq. update
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comm->forward_comm(); // comm. positions of ghost atoms
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for (int i = 0; i < nlocal; i++){ // advance quarter s for nlocal
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ComputeInteractionsSpin(i);
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AdvanceSingleSpin(i);
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}
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for (int i = nlocal-1; i >= 0; i--){ // advance quarter s for nlocal
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for (int i = nlocal-1; i >= 0; i--){ // advance quarter s for nlocal
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ComputeInteractionsSpin(i);
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AdvanceSingleSpin(i);
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}
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@ -336,32 +336,32 @@ void FixNVESpin::initial_integrate(int /*vflag*/)
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// update half s for all particles
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if (sector_flag) { // sectoring seq. update
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for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal
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if (sector_flag) { // sectoring seq. update
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for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal
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comm->forward_comm();
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int i = stack_foot[j];
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while (i >= 0) {
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ComputeInteractionsSpin(i);
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AdvanceSingleSpin(i);
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i = forward_stacks[i];
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AdvanceSingleSpin(i);
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i = forward_stacks[i];
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}
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}
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for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal
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for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal
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comm->forward_comm();
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int i = stack_head[j];
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while (i >= 0) {
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ComputeInteractionsSpin(i);
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AdvanceSingleSpin(i);
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i = backward_stacks[i];
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AdvanceSingleSpin(i);
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i = backward_stacks[i];
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}
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}
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} else if (sector_flag == 0) { // serial seq. update
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comm->forward_comm(); // comm. positions of ghost atoms
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for (int i = 0; i < nlocal; i++){ // advance quarter s for nlocal-1
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} else if (sector_flag == 0) { // serial seq. update
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comm->forward_comm(); // comm. positions of ghost atoms
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for (int i = 0; i < nlocal; i++){ // advance quarter s for nlocal-1
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ComputeInteractionsSpin(i);
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AdvanceSingleSpin(i);
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}
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for (int i = nlocal-1; i >= 0; i--){ // advance quarter s for nlocal-1
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for (int i = nlocal-1; i >= 0; i--){ // advance quarter s for nlocal-1
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ComputeInteractionsSpin(i);
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AdvanceSingleSpin(i);
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}
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@ -384,10 +384,10 @@ void FixNVESpin::setup_pre_neighbor()
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void FixNVESpin::pre_neighbor()
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{
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double **x = atom->x;
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double **x = atom->x;
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int nlocal = atom->nlocal;
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if (nlocal_max < nlocal) { // grow linked lists if necessary
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if (nlocal_max < nlocal) { // grow linked lists if necessary
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nlocal_max = nlocal;
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backward_stacks = memory->grow(backward_stacks,nlocal_max,"NVE/spin:backward_stacks");
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forward_stacks = memory->grow(forward_stacks,nlocal_max,"NVE/spin:forward_stacks");
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@ -399,7 +399,7 @@ void FixNVESpin::pre_neighbor()
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}
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int nseci;
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for (int j = 0; j < nsectors; j++) { // stacking backward order
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for (int j = 0; j < nsectors; j++) { // stacking backward order
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for (int i = 0; i < nlocal; i++) {
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nseci = coords2sector(x[i]);
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if (j != nseci) continue;
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@ -407,7 +407,7 @@ void FixNVESpin::pre_neighbor()
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stack_head[j] = i;
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}
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}
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for (int j = nsectors-1; j >= 0; j--) { // stacking forward order
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for (int j = nsectors-1; j >= 0; j--) { // stacking forward order
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for (int i = nlocal-1; i >= 0; i--) {
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nseci = coords2sector(x[i]);
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if (j != nseci) continue;
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@ -453,11 +453,11 @@ void FixNVESpin::ComputeInteractionsSpin(int i)
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// update langevin damping and random force
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if (maglangevin_flag) { // mag. langevin
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if (tdamp_flag) { // transverse damping
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if (maglangevin_flag) { // mag. langevin
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if (tdamp_flag) { // transverse damping
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locklangevinspin->add_tdamping(spi,fmi);
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}
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if (temp_flag) { // spin temperature
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if (temp_flag) { // spin temperature
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locklangevinspin->add_temperature(fmi);
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}
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}
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@ -567,7 +567,7 @@ void FixNVESpin::AdvanceSingleSpin(int i)
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g[0] = g[1] = g[2] = 0.0;
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fm2 = (fm[i][0]*fm[i][0])+(fm[i][1]*fm[i][1])+(fm[i][2]*fm[i][2]);
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energy = (sp[i][0]*fm[i][0])+(sp[i][1]*fm[i][1])+(sp[i][2]*fm[i][2]);
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dts2 = dts*dts;
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dts2 = dts*dts;
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cp[0] = fm[i][1]*sp[i][2]-fm[i][2]*sp[i][1];
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cp[1] = fm[i][2]*sp[i][0]-fm[i][0]*sp[i][2];
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@ -576,18 +576,18 @@ void FixNVESpin::AdvanceSingleSpin(int i)
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g[0] = sp[i][0]+cp[0]*dts;
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g[1] = sp[i][1]+cp[1]*dts;
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g[2] = sp[i][2]+cp[2]*dts;
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g[0] += (fm[i][0]*energy-0.5*sp[i][0]*fm2)*0.5*dts2;
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g[1] += (fm[i][1]*energy-0.5*sp[i][1]*fm2)*0.5*dts2;
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g[2] += (fm[i][2]*energy-0.5*sp[i][2]*fm2)*0.5*dts2;
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g[0] /= (1+0.25*fm2*dts2);
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g[1] /= (1+0.25*fm2*dts2);
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g[2] /= (1+0.25*fm2*dts2);
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sp[i][0] = g[0];
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sp[i][1] = g[1];
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sp[i][2] = g[2];
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sp[i][2] = g[2];
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// renormalization (check if necessary)
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@ -616,9 +616,9 @@ void FixNVESpin::AdvanceSingleSpin(int i)
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/* ---------------------------------------------------------------------- */
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void FixNVESpin::final_integrate()
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{
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{
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double dtfm;
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double **v = atom->v;
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double **f = atom->f;
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double *rmass = atom->rmass;
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@ -177,7 +177,7 @@ void FixPrecessionSpin::min_setup(int vflag)
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/* ---------------------------------------------------------------------- */
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void FixPrecessionSpin::post_force(int vflag)
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void FixPrecessionSpin::post_force(int /* vflag */)
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{
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// update mag field with time (potential improvement)
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@ -19,6 +19,8 @@
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#include <mpi.h>
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#include <cmath>
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#include <cstdlib>
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#include <cstring>
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#include "min_spin.h"
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#include "universe.h"
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#include "atom.h"
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@ -27,8 +29,6 @@
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#include "output.h"
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#include "timer.h"
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#include "error.h"
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#include <cstdlib>
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#include <cstring>
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#include "modify.h"
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#include "math_special.h"
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#include "math_const.h"
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@ -104,10 +104,10 @@ void MinSpin::reset_vectors()
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// size sp is 4N vector
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nvec = 4 * atom->nlocal;
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if (nvec) spvec = atom->sp[0];
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nvec = 3 * atom->nlocal;
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if (nvec) fmvec = atom->fm[0];
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if (nvec) xvec = atom->x[0];
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if (nvec) fvec = atom->f[0];
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}
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@ -119,7 +119,7 @@ void MinSpin::reset_vectors()
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int MinSpin::iterate(int maxiter)
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{
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bigint ntimestep;
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double fmdotfm,fmdotfmall;
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double fmdotfm;
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int flag,flagall;
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for (int iter = 0; iter < maxiter; iter++) {
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@ -132,12 +132,12 @@ int MinSpin::iterate(int maxiter)
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// optimize timestep accross processes / replicas
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// need a force calculation for timestep optimization
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energy_force(0);
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dts = evaluate_dt();
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// apply damped precessional dynamics to the spins
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advance_spins(dts);
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eprevious = ecurrent;
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@ -200,11 +200,10 @@ double MinSpin::evaluate_dt()
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double fmsq;
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double fmaxsqone,fmaxsqloc,fmaxsqall;
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int nlocal = atom->nlocal;
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int *mask = atom->mask;
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double **fm = atom->fm;
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// finding max fm on this proc.
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// finding max fm on this proc.
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fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
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for (int i = 0; i < nlocal; i++) {
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fmsq = fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2];
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@ -212,10 +211,10 @@ double MinSpin::evaluate_dt()
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}
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// finding max fm on this replica
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fmaxsqloc = fmaxsqone;
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MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
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fmaxsqloc = fmaxsqone;
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MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);
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// finding max fm over all replicas, if necessary
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// this communicator would be invalid for multiprocess replicas
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@ -228,7 +227,7 @@ double MinSpin::evaluate_dt()
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if (fmaxsqall == 0.0)
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error->all(FLERR,"Incorrect fmaxsqall calculation");
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// define max timestep by dividing by the
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// define max timestep by dividing by the
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// inverse of max frequency by discrete_factor
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dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall));
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@ -243,58 +242,57 @@ double MinSpin::evaluate_dt()
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void MinSpin::advance_spins(double dts)
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{
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int nlocal = atom->nlocal;
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int *mask = atom->mask;
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double **sp = atom->sp;
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double **fm = atom->fm;
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double tdampx,tdampy,tdampz;
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double msq,scale,fm2,energy,dts2;
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double cp[3],g[3];
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dts2 = dts*dts;
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dts2 = dts*dts;
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// loop on all spins on proc.
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for (int i = 0; i < nlocal; i++) {
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// calc. damping torque
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tdampx = -alpha_damp*(fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1]);
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tdampy = -alpha_damp*(fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2]);
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tdampz = -alpha_damp*(fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0]);
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// apply advance algorithm (geometric, norm preserving)
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fm2 = (tdampx*tdampx+tdampy*tdampy+tdampz*tdampz);
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energy = (sp[i][0]*tdampx)+(sp[i][1]*tdampy)+(sp[i][2]*tdampz);
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cp[0] = tdampy*sp[i][2]-tdampz*sp[i][1];
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cp[1] = tdampz*sp[i][0]-tdampx*sp[i][2];
|
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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;
|
||||
|
||||
|
||||
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];
|
||||
sp[i][2] = g[2];
|
||||
|
||||
sp[i][2] = g[2];
|
||||
|
||||
// renormalization (check if necessary)
|
||||
|
||||
|
||||
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;
|
||||
|
||||
|
||||
// no comm. to atoms with same tag
|
||||
// because no need for simplecticity
|
||||
}
|
||||
|
|
@ -306,16 +304,13 @@ void MinSpin::advance_spins(double dts)
|
|||
|
||||
double MinSpin::fmnorm_sqr()
|
||||
{
|
||||
int i,n;
|
||||
double *fmatom;
|
||||
|
||||
int nlocal = atom->nlocal;
|
||||
double tx,ty,tz;
|
||||
double **sp = atom->sp;
|
||||
double **fm = atom->fm;
|
||||
|
||||
// calc. magnetic torques
|
||||
|
||||
|
||||
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]);
|
||||
|
|
@ -324,11 +319,11 @@ double MinSpin::fmnorm_sqr()
|
|||
|
||||
local_norm2_sqr += tx*tx + ty*ty + tz*tz;
|
||||
}
|
||||
|
||||
// no extra atom calc. for spins
|
||||
|
||||
// no extra atom calc. for spins
|
||||
|
||||
if (nextra_atom)
|
||||
error->all(FLERR,"extra atom option not available yet");
|
||||
error->all(FLERR,"extra atom option not available yet");
|
||||
|
||||
double norm2_sqr = 0.0;
|
||||
MPI_Allreduce(&local_norm2_sqr,&norm2_sqr,1,MPI_DOUBLE,MPI_SUM,world);
|
||||
|
|
|
|||
|
|
@ -238,7 +238,7 @@ void PairSpinDmi::compute(int eflag, int vflag)
|
|||
double **x = atom->x;
|
||||
double **f = atom->f;
|
||||
double **fm = atom->fm;
|
||||
double **sp = atom->sp;
|
||||
double **sp = atom->sp;
|
||||
int *type = atom->type;
|
||||
int nlocal = atom->nlocal;
|
||||
int newton_pair = force->newton_pair;
|
||||
|
|
@ -295,32 +295,32 @@ void PairSpinDmi::compute(int eflag, int vflag)
|
|||
// compute dmi interaction
|
||||
|
||||
if (rsq <= local_cut2) {
|
||||
compute_dmi(i,j,eij,fmi,spj);
|
||||
if (lattice_flag) {
|
||||
compute_dmi_mech(i,j,rsq,eij,fi,spi,spj);
|
||||
}
|
||||
compute_dmi(i,j,eij,fmi,spj);
|
||||
if (lattice_flag) {
|
||||
compute_dmi_mech(i,j,rsq,eij,fi,spi,spj);
|
||||
}
|
||||
}
|
||||
|
||||
f[i][0] += fi[0];
|
||||
f[i][1] += fi[1];
|
||||
f[i][0] += fi[0];
|
||||
f[i][1] += fi[1];
|
||||
f[i][2] += fi[2];
|
||||
fm[i][0] += fmi[0];
|
||||
fm[i][1] += fmi[1];
|
||||
fm[i][0] += fmi[0];
|
||||
fm[i][1] += fmi[1];
|
||||
fm[i][2] += fmi[2];
|
||||
|
||||
if (newton_pair || j < nlocal) {
|
||||
f[j][0] -= fi[0];
|
||||
f[j][1] -= fi[1];
|
||||
f[j][0] -= fi[0];
|
||||
f[j][1] -= fi[1];
|
||||
f[j][2] -= fi[2];
|
||||
}
|
||||
|
||||
if (eflag) {
|
||||
evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
|
||||
evdwl *= hbar;
|
||||
evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
|
||||
evdwl *= hbar;
|
||||
} else evdwl = 0.0;
|
||||
|
||||
if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
|
||||
evdwl,ecoul,fi[0],fi[1],fi[2],delx,dely,delz);
|
||||
evdwl,ecoul,fi[0],fi[1],fi[2],delx,dely,delz);
|
||||
}
|
||||
}
|
||||
|
||||
|
|
@ -342,7 +342,7 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3])
|
|||
double delx,dely,delz;
|
||||
double spj[3];
|
||||
|
||||
int i,j,jnum,itype,jtype,ntypes;
|
||||
int j,jnum,itype,jtype,ntypes;
|
||||
int k,locflag;
|
||||
int *jlist,*numneigh,**firstneigh;
|
||||
|
||||
|
|
@ -350,7 +350,7 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3])
|
|||
|
||||
numneigh = list->numneigh;
|
||||
firstneigh = list->firstneigh;
|
||||
|
||||
|
||||
// check if interaction applies to type of ii
|
||||
|
||||
itype = type[ii];
|
||||
|
|
@ -360,20 +360,20 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3])
|
|||
while (k <= ntypes) {
|
||||
if (k <= itype) {
|
||||
if (setflag[k][itype] == 1) {
|
||||
locflag =1;
|
||||
break;
|
||||
locflag =1;
|
||||
break;
|
||||
}
|
||||
k++;
|
||||
} else if (k > itype) {
|
||||
if (setflag[itype][k] == 1) {
|
||||
locflag =1;
|
||||
break;
|
||||
locflag =1;
|
||||
break;
|
||||
}
|
||||
k++;
|
||||
} else error->all(FLERR,"Wrong type number");
|
||||
}
|
||||
|
||||
// if interaction applies to type ii,
|
||||
// if interaction applies to type ii,
|
||||
// locflag = 1 and compute pair interaction
|
||||
|
||||
//i = ilist[ii];
|
||||
|
|
@ -422,7 +422,7 @@ void PairSpinDmi::compute_dmi(int i, int j, double eij[3], double fmi[3], double
|
|||
{
|
||||
int *type = atom->type;
|
||||
int itype, jtype;
|
||||
double dmix, dmiy, dmiz;
|
||||
double dmix, dmiy, dmiz;
|
||||
itype = type[i];
|
||||
jtype = type[j];
|
||||
|
||||
|
|
@ -444,7 +444,7 @@ void PairSpinDmi::compute_dmi_mech(int i, int j, double rsq, double /*eij*/[3],
|
|||
{
|
||||
int *type = atom->type;
|
||||
int itype, jtype;
|
||||
double dmix,dmiy,dmiz;
|
||||
double dmix,dmiy,dmiz;
|
||||
itype = type[i];
|
||||
jtype = type[j];
|
||||
double csx,csy,csz,cdmx,cdmy,cdmz,irij;
|
||||
|
|
@ -509,7 +509,7 @@ void PairSpinDmi::write_restart(FILE *fp)
|
|||
for (j = i; j <= atom->ntypes; j++) {
|
||||
fwrite(&setflag[i][j],sizeof(int),1,fp);
|
||||
if (setflag[i][j]) {
|
||||
fwrite(&DM[i][j],sizeof(double),1,fp);
|
||||
fwrite(&DM[i][j],sizeof(double),1,fp);
|
||||
fwrite(&v_dmx[i][j],sizeof(double),1,fp);
|
||||
fwrite(&v_dmy[i][j],sizeof(double),1,fp);
|
||||
fwrite(&v_dmz[i][j],sizeof(double),1,fp);
|
||||
|
|
|
|||
|
|
@ -223,7 +223,7 @@ void PairSpinExchange::compute(int eflag, int vflag)
|
|||
double **x = atom->x;
|
||||
double **f = atom->f;
|
||||
double **fm = atom->fm;
|
||||
double **sp = atom->sp;
|
||||
double **sp = atom->sp;
|
||||
int *type = atom->type;
|
||||
int nlocal = atom->nlocal;
|
||||
int newton_pair = force->newton_pair;
|
||||
|
|
@ -278,32 +278,32 @@ void PairSpinExchange::compute(int eflag, int vflag)
|
|||
// compute exchange interaction
|
||||
|
||||
if (rsq <= local_cut2) {
|
||||
compute_exchange(i,j,rsq,fmi,spj);
|
||||
compute_exchange(i,j,rsq,fmi,spj);
|
||||
if (lattice_flag) {
|
||||
compute_exchange_mech(i,j,rsq,eij,fi,spi,spj);
|
||||
}
|
||||
compute_exchange_mech(i,j,rsq,eij,fi,spi,spj);
|
||||
}
|
||||
}
|
||||
|
||||
f[i][0] += fi[0];
|
||||
f[i][1] += fi[1];
|
||||
f[i][0] += fi[0];
|
||||
f[i][1] += fi[1];
|
||||
f[i][2] += fi[2];
|
||||
fm[i][0] += fmi[0];
|
||||
fm[i][1] += fmi[1];
|
||||
fm[i][0] += fmi[0];
|
||||
fm[i][1] += fmi[1];
|
||||
fm[i][2] += fmi[2];
|
||||
|
||||
if (newton_pair || j < nlocal) {
|
||||
f[j][0] -= fi[0];
|
||||
f[j][1] -= fi[1];
|
||||
f[j][0] -= fi[0];
|
||||
f[j][1] -= fi[1];
|
||||
f[j][2] -= fi[2];
|
||||
}
|
||||
|
||||
if (eflag) {
|
||||
evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
|
||||
evdwl *= hbar;
|
||||
evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
|
||||
evdwl *= hbar;
|
||||
} else evdwl = 0.0;
|
||||
|
||||
if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
|
||||
evdwl,ecoul,fi[0],fi[1],fi[2],delx,dely,delz);
|
||||
evdwl,ecoul,fi[0],fi[1],fi[2],delx,dely,delz);
|
||||
}
|
||||
}
|
||||
|
||||
|
|
@ -325,7 +325,7 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3])
|
|||
double delx,dely,delz;
|
||||
double spj[3];
|
||||
|
||||
int i,j,jnum,itype,jtype,ntypes;
|
||||
int j,jnum,itype,jtype,ntypes;
|
||||
int k,locflag;
|
||||
int *jlist,*numneigh,**firstneigh;
|
||||
|
||||
|
|
@ -343,24 +343,24 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3])
|
|||
while (k <= ntypes) {
|
||||
if (k <= itype) {
|
||||
if (setflag[k][itype] == 1) {
|
||||
locflag =1;
|
||||
break;
|
||||
locflag =1;
|
||||
break;
|
||||
}
|
||||
k++;
|
||||
} else if (k > itype) {
|
||||
if (setflag[itype][k] == 1) {
|
||||
locflag =1;
|
||||
break;
|
||||
locflag =1;
|
||||
break;
|
||||
}
|
||||
k++;
|
||||
} else error->all(FLERR,"Wrong type number");
|
||||
}
|
||||
|
||||
// if interaction applies to type ii,
|
||||
// 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];
|
||||
|
|
@ -388,7 +388,7 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3])
|
|||
compute_exchange(ii,j,rsq,fmi,spj);
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -332,7 +332,7 @@ void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
|
|||
double delx,dely,delz;
|
||||
double spj[3];
|
||||
|
||||
int i,j,jnum,itype,jtype,ntypes;
|
||||
int j,jnum,itype,jtype,ntypes;
|
||||
int k,locflag;
|
||||
int *jlist,*numneigh,**firstneigh;
|
||||
|
||||
|
|
@ -340,7 +340,7 @@ void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
|
|||
|
||||
numneigh = list->numneigh;
|
||||
firstneigh = list->firstneigh;
|
||||
|
||||
|
||||
// check if interaction applies to type of ii
|
||||
|
||||
itype = type[ii];
|
||||
|
|
@ -350,42 +350,42 @@ void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
|
|||
while (k <= ntypes) {
|
||||
if (k <= itype) {
|
||||
if (setflag[k][itype] == 1) {
|
||||
locflag =1;
|
||||
break;
|
||||
locflag =1;
|
||||
break;
|
||||
}
|
||||
k++;
|
||||
} else if (k > itype) {
|
||||
if (setflag[itype][k] == 1) {
|
||||
locflag =1;
|
||||
break;
|
||||
locflag =1;
|
||||
break;
|
||||
}
|
||||
k++;
|
||||
} else error->all(FLERR,"Wrong type number");
|
||||
}
|
||||
|
||||
// if interaction applies to type ii,
|
||||
// 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];
|
||||
|
|
@ -394,7 +394,7 @@ void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
|
|||
eij[0] = -inorm*delx;
|
||||
eij[1] = -inorm*dely;
|
||||
eij[2] = -inorm*delz;
|
||||
|
||||
|
||||
if (rsq <= local_cut2) {
|
||||
compute_magelec(ii,j,eij,fmi,spj);
|
||||
}
|
||||
|
|
|
|||
|
|
@ -351,7 +351,7 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3])
|
|||
|
||||
numneigh = list->numneigh;
|
||||
firstneigh = list->firstneigh;
|
||||
|
||||
|
||||
// check if interaction applies to type of ii
|
||||
|
||||
itype = type[ii];
|
||||
|
|
@ -361,20 +361,20 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3])
|
|||
while (k <= ntypes) {
|
||||
if (k <= itype) {
|
||||
if (setflag[k][itype] == 1) {
|
||||
locflag =1;
|
||||
break;
|
||||
locflag =1;
|
||||
break;
|
||||
}
|
||||
k++;
|
||||
} else if (k > itype) {
|
||||
if (setflag[itype][k] == 1) {
|
||||
locflag =1;
|
||||
break;
|
||||
locflag =1;
|
||||
break;
|
||||
}
|
||||
k++;
|
||||
} else error->all(FLERR,"Wrong type number");
|
||||
}
|
||||
|
||||
// if interaction applies to type ii,
|
||||
// if interaction applies to type ii,
|
||||
// locflag = 1 and compute pair interaction
|
||||
|
||||
if (locflag == 1) {
|
||||
|
|
|
|||
Loading…
Reference in New Issue