static int test_spg_get_international(void)
{
double lattice[3][3] = {{4, 0, 0}, {0, 4, 0}, {0, 0, 3}};
double position[][3] =
{
{0, 0, 0},
{0.5, 0.5, 0.5},
{0.3, 0.3, 0},
{0.7, 0.7, 0},
{0.2, 0.8, 0.5},
{0.8, 0.2, 0.5},
};
int types[] = {1, 1, 2, 2, 2, 2};
int num_spg, num_atom = 6;
char symbol[21];
num_spg = spg_get_international(symbol, lattice, position, types, num_atom, 1e-5);
printf("*** spg_get_international ***:\n");
if ( num_spg > 0 ) {
printf("%s (%d)\n", symbol, num_spg);
return 0;
} else {
printf("Space group could not be found.\n");
return 1;
}
}
std::string spgw_get_international(geometry<VALTYPE,CELL> &inGeom,
float symprec = 1e-7){
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);
char symbol[21];
int num_spg = spg_get_international(symbol, latticev, position, types, num_atoms, symprec);
return std::string(symbol);
}
int FC_FUNC_(spglib_get_group_number, SPGLIB_GET_GROUP_NUMBER)(const double lattice[3][3], const double position[][3],
const int types[], const int * num_atom, const double * symprec){
char symbol[11];
return spg_get_international(symbol, lattice, position, types, *num_atom, *symprec);
}
