static int get_primitive_lattice_vectors_iterative( double prim_lattice[3][3],
SPGCONST Cell * cell,
const VecDBL * pure_trans,
const double symprec )
{
int i, multi, attempt;
double tolerance;
VecDBL * vectors, * pure_trans_reduced, *tmp_vec;
tolerance = symprec;
pure_trans_reduced = mat_alloc_VecDBL( pure_trans->size );
for ( i = 0; i < pure_trans->size; i++ ) {
mat_copy_vector_d3( pure_trans_reduced->vec[i], pure_trans->vec[i] );
}
for ( attempt = 0; attempt < 100; attempt++ ) {
multi = pure_trans_reduced->size;
vectors = get_translation_candidates( pure_trans_reduced );
/* Lattice of primitive cell is found among pure translation vectors */
if ( get_primitive_lattice_vectors( prim_lattice,
vectors,
cell,
tolerance ) ) {
mat_free_VecDBL( vectors );
mat_free_VecDBL( pure_trans_reduced );
goto found;
} else {
tmp_vec = mat_alloc_VecDBL( multi );
for ( i = 0; i < multi; i++ ) {
mat_copy_vector_d3( tmp_vec->vec[i], pure_trans_reduced->vec[i] );
}
mat_free_VecDBL( pure_trans_reduced );
pure_trans_reduced = sym_reduce_pure_translation( cell,
tmp_vec,
tolerance );
debug_print("Tolerance is reduced to %f (%d), size = %d\n",
tolerance, attempt, pure_trans_reduced->size);
mat_free_VecDBL( tmp_vec );
mat_free_VecDBL( vectors );
tolerance *= REDUCE_RATE;
}
}
/* Not found */
return 0;
found:
#ifdef SPGWARNING
if ( attempt > 0 ) {
printf("spglib: Tolerance to find primitive lattice vectors was changed to %f ", tolerance);
}
#endif
return multi;
}
/* Return 0 if failed */
static int get_primitive_lattice_vectors_iterative(double prim_lattice[3][3],
SPGCONST Cell * cell,
const VecDBL * pure_trans,
const double symprec)
{
int i, multi, attempt;
double tolerance;
VecDBL * vectors, * pure_trans_reduced, *tmp_vec;
vectors = NULL;
pure_trans_reduced = NULL;
tmp_vec = NULL;
tolerance = symprec;
if ((pure_trans_reduced = mat_alloc_VecDBL(pure_trans->size)) == NULL) {
goto fail;
}
for (i = 0; i < pure_trans->size; i++) {
mat_copy_vector_d3(pure_trans_reduced->vec[i], pure_trans->vec[i]);
}
for (attempt = 0; attempt < 100; attempt++) {
multi = pure_trans_reduced->size;
if ((vectors = get_translation_candidates(pure_trans_reduced)) == NULL) {
mat_free_VecDBL(pure_trans_reduced);
goto fail;
}
/* Lattice of primitive cell is found among pure translation vectors */
if (get_primitive_lattice_vectors(prim_lattice,
vectors,
cell,
tolerance)) {
mat_free_VecDBL(vectors);
mat_free_VecDBL(pure_trans_reduced);
goto found;
} else {
if ((tmp_vec = mat_alloc_VecDBL(multi)) == NULL) {
mat_free_VecDBL(vectors);
mat_free_VecDBL(pure_trans_reduced);
goto fail;
}
for (i = 0; i < multi; i++) {
mat_copy_vector_d3(tmp_vec->vec[i], pure_trans_reduced->vec[i]);
}
mat_free_VecDBL(pure_trans_reduced);
pure_trans_reduced = sym_reduce_pure_translation(cell,
tmp_vec,
tolerance);
mat_free_VecDBL(tmp_vec);
mat_free_VecDBL(vectors);
if (pure_trans_reduced == NULL) {
goto fail;
}
warning_print("Tolerance is reduced to %f (%d), size = %d\n",
tolerance, attempt, pure_trans_reduced->size);
tolerance *= REDUCE_RATE;
}
}
mat_free_VecDBL(pure_trans_reduced);
fail:
return 0;
found:
return multi;
}
