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#include <gtest/gtest.h>
extern "C" {
#include "spglib.h"
}
TEST(Kpoints, test_spg_get_ir_reciprocal_mesh) {
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 num_ir;
int types[] = {1, 1, 2, 2, 2, 2};
int num_atom = 6;
int m = 40;
int mesh[3];
int is_shift[] = {1, 1, 1};
int (*grid_address)[3];
int *grid_mapping_table;
mesh[0] = m;
mesh[1] = m;
mesh[2] = m;
grid_address = (int (*)[3])malloc(sizeof(int[3]) * m * m * m);
grid_mapping_table = (int *)malloc(sizeof(int) * m * m * m);
printf("*** spg_get_ir_reciprocal_mesh of Rutile structure ***:\n");
num_ir = spg_get_ir_reciprocal_mesh(grid_address, grid_mapping_table, mesh,
is_shift, 1, lattice, position, types,
num_atom, 1e-5);
ASSERT_EQ(num_ir, 4200);
free(grid_address);
grid_address = NULL;
free(grid_mapping_table);
grid_mapping_table = NULL;
}
TEST(Kpoints, test_spg_get_stabilized_reciprocal_mesh) {
SpglibDataset *dataset;
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 num_ir;
int types[] = {1, 1, 2, 2, 2, 2};
int num_atom = 6;
int m = 40;
int mesh[3];
int is_shift[] = {1, 1, 1};
int (*grid_address)[3];
int *grid_mapping_table;
double q[] = {0, 0.5, 0.5};
mesh[0] = m;
mesh[1] = m;
mesh[2] = m;
/* Memory spaces have to be allocated to pointers */
/* to avoid Invalid read/write error by valgrind. */
grid_address = (int (*)[3])malloc(sizeof(int[3]) * m * m * m);
grid_mapping_table = (int *)malloc(sizeof(int) * m * m * m);
dataset = spg_get_dataset(lattice, position, types, num_atom, 1e-5);
ASSERT_TRUE(dataset != NULL);
printf("*** spg_get_stabilized_reciprocal_mesh of Rutile structure ***:\n");
num_ir = spg_get_stabilized_reciprocal_mesh(
grid_address, grid_mapping_table, mesh, is_shift, 1,
dataset->n_operations, dataset->rotations, 1, (double (*)[3])q);
ASSERT_EQ(num_ir, 8000);
spg_free_dataset(dataset);
dataset = NULL;
free(grid_address);
grid_address = NULL;
free(grid_mapping_table);
grid_mapping_table = NULL;
}
TEST(Kpoints, test_spg_relocate_BZ_grid_address) {
double rec_lattice[3][3] = {{-0.17573761, 0.17573761, 0.17573761},
{0.17573761, -0.17573761, 0.17573761},
{0.17573761, 0.17573761, -0.17573761}};
int rotations[][3][3] = {{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}}};
int (*bz_grid_address)[3], (*grid_address)[3];
int *grid_mapping_table, *bz_map;
int num_ir, num_q;
int m = 40;
int mesh[3];
int is_shift[] = {0, 0, 0};
double q[] = {0, 0, 0};
mesh[0] = m;
mesh[1] = m;
mesh[2] = m;
/* Memory spaces have to be allocated to pointers */
/* to avoid Invalid read/write error by valgrind. */
bz_grid_address =
(int (*)[3])malloc(sizeof(int[3]) * (m + 1) * (m + 1) * (m + 1));
bz_map = (int *)malloc(sizeof(int) * m * m * m * 8);
grid_address = (int (*)[3])malloc(sizeof(int[3]) * m * m * m);
grid_mapping_table = (int *)malloc(sizeof(int) * m * m * m);
num_ir = spg_get_stabilized_reciprocal_mesh(
grid_address, grid_mapping_table, mesh, is_shift, 1, 1, rotations, 1,
(double (*)[3])q);
ASSERT_TRUE(num_ir > 0);
printf("*** spg_relocate_BZ_grid_address of NaCl structure ***:\n");
num_q = spg_relocate_BZ_grid_address(bz_grid_address, bz_map, grid_address,
mesh, rec_lattice, is_shift);
// printf("Number of k-points of NaCl Brillouin zone\n");
// printf("with Gamma-centered 40x40x40 Monkhorst-Pack mesh is 65861.\n");
ASSERT_EQ(num_q, 65861);
free(bz_grid_address);
bz_grid_address = NULL;
free(bz_map);
bz_map = NULL;
free(grid_address);
grid_address = NULL;
free(grid_mapping_table);
grid_mapping_table = NULL;
}
TEST(Kpoints, test_spg_relocate_dense_BZ_grid_address) {
double rec_lattice[3][3] = {{-0.17573761, 0.17573761, 0.17573761},
{0.17573761, -0.17573761, 0.17573761},
{0.17573761, 0.17573761, -0.17573761}};
int rotations[][3][3] = {{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}}};
int (*bz_grid_address)[3], (*grid_address)[3];
size_t *grid_mapping_table, *bz_map;
size_t num_ir, num_q;
int m = 40;
int mesh[3];
int is_shift[] = {0, 0, 0};
double q[] = {0, 0, 0};
mesh[0] = m;
mesh[1] = m;
mesh[2] = m;
/* Memory spaces have to be allocated to pointers */
/* to avoid Invalid read/write error by valgrind. */
bz_grid_address =
(int (*)[3])malloc(sizeof(int[3]) * (m + 1) * (m + 1) * (m + 1));
bz_map = (size_t *)malloc(sizeof(size_t) * m * m * m * 8);
grid_address = (int (*)[3])malloc(sizeof(int[3]) * m * m * m);
grid_mapping_table = (size_t *)malloc(sizeof(size_t) * m * m * m);
num_ir = spg_get_dense_stabilized_reciprocal_mesh(
grid_address, grid_mapping_table, mesh, is_shift, 1, 1, rotations, 1,
(double (*)[3])q);
ASSERT_TRUE(num_ir > 0);
printf("*** spg_relocate_dense_BZ_grid_address of NaCl structure ***:\n");
num_q = spg_relocate_dense_BZ_grid_address(
bz_grid_address, bz_map, grid_address, mesh, rec_lattice, is_shift);
// printf("Number of k-points of NaCl Brillouin zone\n");
// printf("with Gamma-centered 40x40x40 Monkhorst-Pack mesh\n");
ASSERT_EQ(num_q, 65861);
free(bz_grid_address);
bz_grid_address = NULL;
free(bz_map);
bz_map = NULL;
free(grid_address);
grid_address = NULL;
free(grid_mapping_table);
grid_mapping_table = NULL;
}
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