int Init_Lookup_Tables( reax_system *system, control_params *control,
storage *workspace, mpi_datatypes *mpi_data, char *msg )
{
int i, j, r;
int num_atom_types;
int existing_types[MAX_ATOM_TYPES], aggregated[MAX_ATOM_TYPES];
real dr;
real *h, *fh, *fvdw, *fele, *fCEvd, *fCEclmb;
real v0_vdw, v0_ele, vlast_vdw, vlast_ele;
MPI_Comm comm;
/* initializations */
v0_vdw = 0;
v0_ele = 0;
vlast_vdw = 0;
vlast_ele = 0;
comm = mpi_data->world;
num_atom_types = system->reax_param.num_atom_types;
dr = control->nonb_cut / control->tabulate;
h = (real*)
smalloc( (control->tabulate+2) * sizeof(real), "lookup:h", comm );
fh = (real*)
smalloc( (control->tabulate+2) * sizeof(real), "lookup:fh", comm );
fvdw = (real*)
smalloc( (control->tabulate+2) * sizeof(real), "lookup:fvdw", comm );
fCEvd = (real*)
smalloc( (control->tabulate+2) * sizeof(real), "lookup:fCEvd", comm );
fele = (real*)
smalloc( (control->tabulate+2) * sizeof(real), "lookup:fele", comm );
fCEclmb = (real*)
smalloc( (control->tabulate+2) * sizeof(real), "lookup:fCEclmb", comm );
/* allocate Long-Range LookUp Table space based on
number of atom types in the ffield file */
LR = (LR_lookup_table**)
scalloc( num_atom_types, sizeof(LR_lookup_table*), "lookup:LR", comm );
for( i = 0; i < num_atom_types; ++i )
LR[i] = (LR_lookup_table*)
scalloc( num_atom_types, sizeof(LR_lookup_table), "lookup:LR[i]", comm );
/* most atom types in ffield file will not exist in the current
simulation. to avoid unnecessary lookup table space, determine
the atom types that exist in the current simulation */
for( i = 0; i < MAX_ATOM_TYPES; ++i )
existing_types[i] = 0;
for( i = 0; i < system->n; ++i )
existing_types[ system->my_atoms[i].type ] = 1;
MPI_Allreduce( existing_types, aggregated, MAX_ATOM_TYPES,
MPI_INT, MPI_SUM, mpi_data->world );
/* fill in the lookup table entries for existing atom types.
only lower half should be enough. */
for( i = 0; i < num_atom_types; ++i )
if( aggregated[i] )
//for( j = 0; j < num_atom_types; ++j )
for( j = i; j < num_atom_types; ++j )
if( aggregated[j] ) {
LR[i][j].xmin = 0;
LR[i][j].xmax = control->nonb_cut;
LR[i][j].n = control->tabulate + 2;
LR[i][j].dx = dr;
LR[i][j].inv_dx = control->tabulate / control->nonb_cut;
LR[i][j].y = (LR_data*)
smalloc( LR[i][j].n * sizeof(LR_data), "lookup:LR[i,j].y", comm );
LR[i][j].H = (cubic_spline_coef*)
smalloc( LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].H" ,
comm );
LR[i][j].vdW = (cubic_spline_coef*)
smalloc( LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].vdW",
comm);
LR[i][j].CEvd = (cubic_spline_coef*)
smalloc( LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].CEvd",
comm);
LR[i][j].ele = (cubic_spline_coef*)
smalloc( LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].ele",
comm );
LR[i][j].CEclmb = (cubic_spline_coef*)
smalloc( LR[i][j].n*sizeof(cubic_spline_coef),
"lookup:LR[i,j].CEclmb", comm );
for( r = 1; r <= control->tabulate; ++r ) {
LR_vdW_Coulomb( system, workspace, i, j, r * dr, &(LR[i][j].y[r]) );
h[r] = LR[i][j].dx;
fh[r] = LR[i][j].y[r].H;
fvdw[r] = LR[i][j].y[r].e_vdW;
fCEvd[r] = LR[i][j].y[r].CEvd;
fele[r] = LR[i][j].y[r].e_ele;
fCEclmb[r] = LR[i][j].y[r].CEclmb;
}
// init the start-end points
h[r] = LR[i][j].dx;
v0_vdw = LR[i][j].y[1].CEvd;
v0_ele = LR[i][j].y[1].CEclmb;
fh[r] = fh[r-1];
fvdw[r] = fvdw[r-1];
fCEvd[r] = fCEvd[r-1];
fele[r] = fele[r-1];
fCEclmb[r] = fCEclmb[r-1];
vlast_vdw = fCEvd[r-1];
vlast_ele = fele[r-1];
Natural_Cubic_Spline( &h[1], &fh[1],
&(LR[i][j].H[1]), control->tabulate+1, comm );
Complete_Cubic_Spline( &h[1], &fvdw[1], v0_vdw, vlast_vdw,
&(LR[i][j].vdW[1]), control->tabulate+1,
comm );
Natural_Cubic_Spline( &h[1], &fCEvd[1],
&(LR[i][j].CEvd[1]), control->tabulate+1,
comm );
Complete_Cubic_Spline( &h[1], &fele[1], v0_ele, vlast_ele,
&(LR[i][j].ele[1]), control->tabulate+1,
comm );
Natural_Cubic_Spline( &h[1], &fCEclmb[1],
&(LR[i][j].CEclmb[1]), control->tabulate+1,
comm );
}
else{
LR[i][j].n = 0;
}
free(h);
free(fh);
free(fvdw);
free(fCEvd);
free(fele);
free(fCEclmb);
return 1;
}
int Init_Lookup_Tables( reax_system *system, control_params *control,
storage *workspace, mpi_datatypes *mpi_data, char *msg )
{
int i, j, r;
int num_atom_types;
int existing_types[MAX_ATOM_TYPES], aggregated[MAX_ATOM_TYPES];
double dr;
double *h, *fh, *fvdw, *fele, *fCEvd, *fCEclmb;
double v0_vdw, v0_ele, vlast_vdw, vlast_ele;
MPI_Comm comm;
/* initializations */
v0_vdw = 0;
v0_ele = 0;
vlast_vdw = 0;
vlast_ele = 0;
comm = mpi_data->world;
num_atom_types = system->reax_param.num_atom_types;
dr = control->nonb_cut / control->tabulate;
h = (double*)
smalloc( (control->tabulate+2) * sizeof(double), "lookup:h", comm );
fh = (double*)
smalloc( (control->tabulate+2) * sizeof(double), "lookup:fh", comm );
fvdw = (double*)
smalloc( (control->tabulate+2) * sizeof(double), "lookup:fvdw", comm );
fCEvd = (double*)
smalloc( (control->tabulate+2) * sizeof(double), "lookup:fCEvd", comm );
fele = (double*)
smalloc( (control->tabulate+2) * sizeof(double), "lookup:fele", comm );
fCEclmb = (double*)
smalloc( (control->tabulate+2) * sizeof(double), "lookup:fCEclmb", comm );
LR = (LR_lookup_table**)
scalloc( num_atom_types, sizeof(LR_lookup_table*), "lookup:LR", comm );
for( i = 0; i < num_atom_types; ++i )
LR[i] = (LR_lookup_table*)
scalloc( num_atom_types, sizeof(LR_lookup_table), "lookup:LR[i]", comm );
for( i = 0; i < MAX_ATOM_TYPES; ++i )
existing_types[i] = 0;
for( i = 0; i < system->n; ++i )
existing_types[ system->my_atoms[i].type ] = 1;
MPI_Allreduce( existing_types, aggregated, MAX_ATOM_TYPES,
MPI_INT, MPI_SUM, mpi_data->world );
for( i = 0; i < num_atom_types; ++i ) {
if( aggregated[i] ) {
for( j = i; j < num_atom_types; ++j ) {
if( aggregated[j] ) {
LR[i][j].xmin = 0;
LR[i][j].xmax = control->nonb_cut;
LR[i][j].n = control->tabulate + 2;
LR[i][j].dx = dr;
LR[i][j].inv_dx = control->tabulate / control->nonb_cut;
LR[i][j].y = (LR_data*)
smalloc( LR[i][j].n * sizeof(LR_data), "lookup:LR[i,j].y", comm );
LR[i][j].H = (cubic_spline_coef*)
smalloc( LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].H" ,
comm );
LR[i][j].vdW = (cubic_spline_coef*)
smalloc( LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].vdW",
comm);
LR[i][j].CEvd = (cubic_spline_coef*)
smalloc( LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].CEvd",
comm);
LR[i][j].ele = (cubic_spline_coef*)
smalloc( LR[i][j].n*sizeof(cubic_spline_coef),"lookup:LR[i,j].ele",
comm );
LR[i][j].CEclmb = (cubic_spline_coef*)
smalloc( LR[i][j].n*sizeof(cubic_spline_coef),
"lookup:LR[i,j].CEclmb", comm );
for( r = 1; r <= control->tabulate; ++r ) {
LR_vdW_Coulomb( system, workspace, control, i, j, r * dr, &(LR[i][j].y[r]) );
h[r] = LR[i][j].dx;
fh[r] = LR[i][j].y[r].H;
fvdw[r] = LR[i][j].y[r].e_vdW;
fCEvd[r] = LR[i][j].y[r].CEvd;
fele[r] = LR[i][j].y[r].e_ele;
fCEclmb[r] = LR[i][j].y[r].CEclmb;
}
// init the start-end points
h[r] = LR[i][j].dx;
v0_vdw = LR[i][j].y[1].CEvd;
v0_ele = LR[i][j].y[1].CEclmb;
fh[r] = fh[r-1];
fvdw[r] = fvdw[r-1];
fCEvd[r] = fCEvd[r-1];
fele[r] = fele[r-1];
fCEclmb[r] = fCEclmb[r-1];
vlast_vdw = fCEvd[r-1];
vlast_ele = fele[r-1];
Natural_Cubic_Spline( &h[1], &fh[1],
&(LR[i][j].H[1]), control->tabulate+1, comm );
Complete_Cubic_Spline( &h[1], &fvdw[1], v0_vdw, vlast_vdw,
&(LR[i][j].vdW[1]), control->tabulate+1,
comm );
Natural_Cubic_Spline( &h[1], &fCEvd[1],
&(LR[i][j].CEvd[1]), control->tabulate+1,
comm );
Complete_Cubic_Spline( &h[1], &fele[1], v0_ele, vlast_ele,
&(LR[i][j].ele[1]), control->tabulate+1,
comm );
Natural_Cubic_Spline( &h[1], &fCEclmb[1],
&(LR[i][j].CEclmb[1]), control->tabulate+1,
comm );
} else{
LR[i][j].n = 0;
}
}
}
}
free(h);
free(fh);
free(fvdw);
free(fCEvd);
free(fele);
free(fCEclmb);
return 1;
}
