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#include <gtest/gtest.h>
extern "C" {
#include "spglib.h"
#include "utils.h"
}
TEST(DatasetAccess, test_spg_get_symmetry_from_database) {
int rotations[192][3][3];
double translations[192][3];
int size;
size = spg_get_symmetry_from_database(rotations, translations, 460);
ASSERT_EQ(size, 36);
show_symmetry_operations(rotations, translations, size);
}
TEST(DatasetAccess, test_spg_get_hall_number_from_symmetry) {
/* Im-3m (229) */
double lattice[3][3] = {{4, 0, 0}, {0, 4, 0}, {0, 0, 4}};
double position[][3] = {{0, 0, 0}, {0.5, 0.5, 0.5}};
int types[] = {1, 1};
int num_atom = 2;
double symprec = 1e-5;
int hall_number;
SpglibSpacegroupType spgtype;
SpglibDataset *dataset;
dataset = NULL;
dataset = spg_get_dataset(lattice, position, types, num_atom, symprec);
ASSERT_TRUE(dataset != NULL);
printf("hall_number = %d is found by spg_get_dataset.\n",
dataset->hall_number);
hall_number = spg_get_hall_number_from_symmetry(
dataset->rotations, dataset->translations, dataset->n_operations,
symprec);
printf("hall_number = %d is found by spg_get_hall_number_from_symmetry.\n",
hall_number);
ASSERT_EQ(hall_number, dataset->hall_number);
ASSERT_EQ(hall_number, 529);
spgtype = spg_get_spacegroup_type(hall_number);
ASSERT_EQ(spgtype.number, 229);
show_spacegroup_type(spgtype);
if (dataset) {
spg_free_dataset(dataset);
}
}
TEST(DatasetAccess, test_spg_get_spacegroup_type_from_symmetry) {
/* Im-3m (229) */
double lattice[3][3] = {{4, 0, 0}, {0, 4, 0}, {0, 0, 4}};
double position[][3] = {{0, 0, 0}, {0.5, 0.5, 0.5}};
int types[] = {1, 1};
int num_atom = 2;
double symprec = 1e-5;
SpglibSpacegroupType spgtype;
SpglibDataset *dataset;
dataset = NULL;
dataset = spg_get_dataset(lattice, position, types, num_atom, symprec);
ASSERT_TRUE(dataset != NULL);
printf("hall_number = %d is found by spg_get_dataset.\n",
dataset->hall_number);
spgtype = spg_get_spacegroup_type_from_symmetry(
dataset->rotations, dataset->translations, dataset->n_operations,
lattice, symprec);
printf("number = %d is found by spg_get_spacegroup_type_from_symmetry.\n",
spgtype.number);
show_spacegroup_type(spgtype);
ASSERT_EQ(spgtype.number, dataset->spacegroup_number);
ASSERT_EQ(spgtype.number, 229);
if (dataset) {
spg_free_dataset(dataset);
}
}
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