int spgw_standartize_cell(geometry<VALTYPE,CELL> &inGeom,geometry<VALTYPE,CELL>
&outGeom, float symprec = 1e-5)
{
int num_atoms = inGeom.size();
auto latticev = new VALTYPE[3][3]();
auto position = new VALTYPE[num_atoms][3]();
auto types = new int[num_atoms]();
get_spgdata_from_geom(inGeom,latticev,position,types);
int to_primitive = 1;
int no_idealize = 0;
int num_primitive_atom = spg_standardize_cell(latticev, position, types,
to_primitive, no_idealize,
num_atoms, symprec);
//Get standartized cell back to user
for(int i=0; i<3; i++){
outGeom.cell.v[i].x() = latticev[i][0];
outGeom.cell.v[i].y() = latticev[i][1];
outGeom.cell.v[i].z() = latticev[i][2];
}
for(int i=0; i<num_atoms; i++){
outGeom.add(inGeom.atom_of_type(types[i]),
position[i][0], position[i][1], position[i][2]);
}
return num_primitive_atom;
}
static int sub_spg_standardize_cell(double lattice[3][3],
double position[][3],
int types[],
const int num_atom,
const double symprec,
const int to_primitive,
const int no_idealize)
{
int i, num_primitive_atom;
double lat[3][3], pos[num_atom][3];
int typ[num_atom];
for (i = 0; i < 3; i++) {
lat[i][0] = lattice[i][0];
lat[i][1] = lattice[i][1];
lat[i][2] = lattice[i][2];
}
for (i = 0; i < num_atom; i++) {
pos[i][0] = position[i][0];
pos[i][1] = position[i][1];
pos[i][2] = position[i][2];
typ[i] = types[i];
}
/* lattice, position, and types are overwirtten. */
num_primitive_atom = spg_standardize_cell(lat,
pos,
typ,
num_atom,
to_primitive,
no_idealize,
symprec);
printf("VASP POSCAR format: ");
if (to_primitive == 0) {
printf("to_primitive=0 and ");
} else {
printf("to_primitive=1 and ");
}
if (no_idealize == 0) {
printf("no_idealize=0\n");
} else {
printf("no_idealize=1\n");
}
printf("1.0\n");
for (i = 0; i < 3; i++) {
printf("%f %f %f\n", lat[0][i], lat[1][i], lat[2][i]);
}
printf("%d\n", num_primitive_atom);
printf("Direct\n");
for (i = 0; i < num_primitive_atom; i++) {
printf("%f %f %f\n", pos[i][0], pos[i][1], pos[i][2]);
}
return 0;
}
