static int test_spg_get_symmetry(void)
{
double lattice[3][3] = {{4, 0, 0}, {0, 4, 0}, {0, 0, 3}};
double position[][3] =
{
{0, 0, 0},
{0.5, 0.5, 0.25},
{0.3, 0.3, 0},
{0.7, 0.7, 0},
{0.2, 0.8, 0.25},
{0.8, 0.2, 0.25},
{0, 0, 0.5},
{0.5, 0.5, 0.75},
{0.3, 0.3, 0.5},
{0.7, 0.7, 0.5},
{0.2, 0.8, 0.75},
{0.8, 0.2, 0.75}
};
int types[] = {1, 1, 2, 2, 2, 2, 1, 1, 2, 2, 2, 2};
int num_atom = 12;
int max_size = 50;
int i, j, size;
int rotation[max_size][3][3];
double translation[max_size][3];
double origin_shift[3] = {0.1, 0.1, 0};
for (i = 0; i < num_atom; i++) {
for (j = 0; j < 3; j++) {
position[i][j] += origin_shift[j];
}
}
printf("*** spg_get_symmetry (Rutile two unit cells) ***:\n");
size = spg_get_symmetry(rotation,
translation,
max_size,
lattice,
position,
types,
num_atom,
1e-5);
if (size) {
for (i = 0; i < size; i++) {
printf("--- %d ---\n", i + 1);
for (j = 0; j < 3; j++)
printf("%2d %2d %2d\n", rotation[i][j][0], rotation[i][j][1], rotation[i][j][2]);
printf("%f %f %f\n",
translation[i][0], translation[i][1], translation[i][2]);
}
return 0;
} else {
return 1;
}
}
void spgw_get_symmetry(generated_group<rotrans<REAL,true> > & G,
geometry<REAL,CELL> & geom,
REAL R = geometry<REAL,CELL>::tol_geom_default) {
int nat = geom.size();
auto lattice = new double[3][3]();
auto position = new double[nat][3]();
auto types = new int[nat]();
get_spgdata_from_geom(geom,lattice,position,types);
int max_size = nat*48, nsymm;
double translation[max_size][3];
int rotation[max_size][3][3];
//std::cout << "before get symmetry\n";
nsymm = spg_get_symmetry(rotation, translation, max_size, lattice, position, types, nat, R);
matrix3<REAL> f2c,c2f;
//std::cout << "after get symmetry\n";
G.group.clear();
for (int i=0; i<3; i++)
for (int j=0; j<3; j++)
f2c(i,j) = geom.cell(i)(j);
c2f = f2c.inverse();
for (int i=0; i<nsymm; i++)
{
//std::cout << "i= " << i << "\n";
matrix3<REAL> rot;
vector3<REAL> transl = {translation[i][0],translation[i][1],translation[i][2]};
for (int j=0; j<3; j++)
for (int k=0; k<3; k++)
rot(j,k) = rotation[i][j][k];
rot = f2c*rot*c2f;
G.group.push_back(rotrans<REAL,true>(f2c*transl,rot,&geom.cell));
}
/*
std::cout << "Leaving get_symmetry\n";
for (int i=0; i<G.group.size(); i++)
std:: cout << G.group[i] << "\n";
*/
}
int FC_FUNC_(spglib_get_symmetry, SPGLIB_GET_SYMMETRY)
(int rotation[][3][3], double translation[][3], const int * max_size, const double lattice[3][3],
const double position[][3], const int types[], const int * num_atom, const double * symprec){
return spg_get_symmetry(rotation, translation, *max_size, lattice, position, types, *num_atom, *symprec);
}
