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#include <stdio.h>
#include <stdlib.h>
#include "spglib.h"
void show_symmetry_operations(int const (*rotations)[3][3],
double const (*translations)[3], int const size) {
int i, j;
for (i = 0; i < size; i++) {
printf("--- %d ---\n", i + 1);
for (j = 0; j < 3; j++) {
printf("%2d %2d %2d\n", rotations[i][j][0], rotations[i][j][1],
rotations[i][j][2]);
}
printf("%f %f %f\n", translations[i][0], translations[i][1],
translations[i][2]);
}
}
void show_matrix_3d(double const lattice[3][3]) {
for (int i = 0; i < 3; i++) {
printf("%f %f %f\n", lattice[0][i], lattice[1][i], lattice[2][i]);
}
}
void show_cell(double const lattice[3][3], double const positions[][3],
int const types[], int const num_atoms) {
printf("Lattice parameter:\n");
show_matrix_3d(lattice);
printf("Atomic positions:\n");
for (int i = 0; i < num_atoms; i++) {
printf("%d: %f %f %f\n", types[i], positions[i][0], positions[i][1],
positions[i][2]);
}
}
void show_spacegroup_type(SpglibSpacegroupType const spgtype) {
printf("Number: %d\n", spgtype.number);
printf("International: %s\n", spgtype.international_short);
printf("International: %s\n", spgtype.international_full);
printf("International: %s\n", spgtype.international);
printf("Schoenflies: %s\n", spgtype.schoenflies);
printf("Hall symbol: %s\n", spgtype.hall_symbol);
printf("Point group intl: %s\n", spgtype.pointgroup_international);
printf("Point group Schoe: %s\n", spgtype.pointgroup_schoenflies);
printf("Arithmetic cc num. %d\n", spgtype.arithmetic_crystal_class_number);
printf("Arithmetic cc sym. %s\n", spgtype.arithmetic_crystal_class_symbol);
}
void show_magnetic_symmetry_operations(int const (*rotations)[3][3],
double const (*translations)[3],
int const *time_reversals,
int const size) {
int i, j;
for (i = 0; i < size; i++) {
printf("--- %d ---\n", i + 1);
for (j = 0; j < 3; j++) {
printf("%2d %2d %2d\n", rotations[i][j][0], rotations[i][j][1],
rotations[i][j][2]);
}
printf("%f %f %f\n", translations[i][0], translations[i][1],
translations[i][2]);
printf("%2d\n", time_reversals[i]);
}
}
void show_magnetic_spacegroup_type(SpglibMagneticSpacegroupType const msgtype) {
printf("UNI Number: %d\n", msgtype.uni_number);
printf("Litvin Number: %d\n", msgtype.litvin_number);
printf("BNS Number: %s\n", msgtype.bns_number);
printf("OG Number: %s\n", msgtype.og_number);
printf("Number: %d\n", msgtype.number);
printf("Type: %d\n", msgtype.type);
}
void show_spg_magnetic_dataset(SpglibMagneticDataset const *dataset) {
int i, p, s;
printf("UNI number: %d\n", dataset->uni_number);
printf("Type: %d\n", dataset->msg_type);
printf("Hall number: %d\n", dataset->hall_number);
printf("\nSymmetry operations\n");
for (p = 0; p < dataset->n_operations; p++) {
printf("--- %d ---\n", p + 1);
for (s = 0; s < 3; s++) {
printf("%2d %2d %2d\n", dataset->rotations[p][s][0],
dataset->rotations[p][s][1], dataset->rotations[p][s][2]);
}
printf("%f %f %f\n", dataset->translations[p][0],
dataset->translations[p][1], dataset->translations[p][2]);
printf("%d\n", dataset->time_reversals[p]);
}
printf("\nEquivalent atoms:\n");
for (i = 0; i < dataset->n_atoms; i++) {
printf(" %d", dataset->equivalent_atoms[i]);
}
printf("\n");
printf("\nTransformation matrix:\n");
for (s = 0; s < 3; s++) {
printf("%f %f %f\n", dataset->transformation_matrix[s][0],
dataset->transformation_matrix[s][1],
dataset->transformation_matrix[s][2]);
}
printf("Origin shift:\n");
printf("%f %f %f\n", dataset->origin_shift[0], dataset->origin_shift[1],
dataset->origin_shift[2]);
printf("\nStandardization\n");
printf("Rigid rotation\n");
for (s = 0; s < 3; s++) {
printf("%f %f %f\n", dataset->std_rotation_matrix[s][0],
dataset->std_rotation_matrix[s][1],
dataset->std_rotation_matrix[s][2]);
}
printf("Lattice\n");
for (s = 0; s < 3; s++) {
printf("%f %f %f\n", dataset->std_lattice[s][0],
dataset->std_lattice[s][1], dataset->std_lattice[s][2]);
}
printf("Positions, types, site tensors \n");
for (i = 0; i < dataset->n_std_atoms; i++) {
printf("[%f %f %f], types=%d, ", dataset->std_positions[i][0],
dataset->std_positions[i][1], dataset->std_positions[i][2],
dataset->std_types[i]);
if (dataset->tensor_rank == 0) {
printf("%f\n", dataset->std_tensors[i]);
} else if (dataset->tensor_rank == 1) {
printf("%f %f %f \n", dataset->std_tensors[i * 3],
dataset->std_tensors[i * 3 + 1],
dataset->std_tensors[i * 3 + 2]);
}
}
}
int sub_spg_standardize_cell(double lattice[3][3], double position[][3],
int types[], int const num_atom,
double const symprec, int const to_primitive,
int const no_idealize) {
int i, num_primitive_atom, retval;
double lat[3][3];
double (*pos)[3];
int *typ;
pos = (double (*)[3])malloc(sizeof(double[3]) * num_atom);
typ = (int *)malloc(sizeof(int) * 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 overwritten. */
num_primitive_atom = spg_standardize_cell(
lat, pos, typ, num_atom, to_primitive, no_idealize, symprec);
if (num_primitive_atom) {
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]);
}
retval = 0;
} else {
retval = 1;
}
free(typ);
typ = NULL;
free(pos);
pos = NULL;
return retval;
}
int show_spg_dataset(double lattice[3][3], double const origin_shift[3],
double position[][3], int const num_atom,
int const types[]) {
SpglibDataset *dataset;
char ptsymbol[6];
int pt_trans_mat[3][3];
int i, j;
int retval = 0;
char const *wl = "abcdefghijklmnopqrstuvwxyz";
for (i = 0; i < num_atom; i++) {
for (j = 0; j < 3; j++) {
position[i][j] += origin_shift[j];
}
}
dataset = spg_get_dataset(lattice, position, types, num_atom, 1e-5);
if (dataset == NULL) {
retval = 1;
goto end;
}
printf("International: %s (%d)\n", dataset->international_symbol,
dataset->spacegroup_number);
printf("Hall symbol: %s\n", dataset->hall_symbol);
if (spg_get_pointgroup(ptsymbol, pt_trans_mat, dataset->rotations,
dataset->n_operations)) {
printf("Point group: %s\n", ptsymbol);
printf("Transformation matrix:\n");
for (i = 0; i < 3; i++) {
printf("%f %f %f\n", dataset->transformation_matrix[i][0],
dataset->transformation_matrix[i][1],
dataset->transformation_matrix[i][2]);
}
printf("Wyckoff letters:\n");
for (i = 0; i < dataset->n_atoms; i++) {
printf("%c ", wl[dataset->wyckoffs[i]]);
}
printf("\n");
printf("Equivalent atoms:\n");
for (i = 0; i < dataset->n_atoms; i++) {
printf("%d ", dataset->equivalent_atoms[i]);
}
printf("\n");
for (i = 0; i < dataset->n_operations; i++) {
printf("--- %d ---\n", i + 1);
for (j = 0; j < 3; j++) {
printf("%2d %2d %2d\n", dataset->rotations[i][j][0],
dataset->rotations[i][j][1],
dataset->rotations[i][j][2]);
}
printf("%f %f %f\n", dataset->translations[i][0],
dataset->translations[i][1], dataset->translations[i][2]);
}
} else {
retval = 1;
}
if (dataset) {
spg_free_dataset(dataset);
}
end:
return retval;
}
#ifdef _MSC_VER
// https://stackoverflow.com/a/23616164
int setenv(char const *name, char const *value, int overwrite) {
int errcode = 0;
if (!overwrite) {
size_t envsize = 0;
errcode = getenv_s(&envsize, NULL, 0, name);
if (errcode || envsize) return errcode;
}
return _putenv_s(name, value);
}
#endif
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