mirror of https://github.com/phonopy/phonopy.git
263 lines
6.7 KiB
C
263 lines
6.7 KiB
C
/* Copyright (C) 2012 Atsushi Togo */
|
|
/* All rights reserved. */
|
|
|
|
/* This file is part of spglib. */
|
|
|
|
/* Redistribution and use in source and binary forms, with or without */
|
|
/* modification, are permitted provided that the following conditions */
|
|
/* are met: */
|
|
|
|
/* * Redistributions of source code must retain the above copyright */
|
|
/* notice, this list of conditions and the following disclaimer. */
|
|
|
|
/* * Redistributions in binary form must reproduce the above copyright */
|
|
/* notice, this list of conditions and the following disclaimer in */
|
|
/* the documentation and/or other materials provided with the */
|
|
/* distribution. */
|
|
|
|
/* * Neither the name of the phonopy project nor the names of its */
|
|
/* contributors may be used to endorse or promote products derived */
|
|
/* from this software without specific prior written permission. */
|
|
|
|
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
|
|
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
|
|
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
|
|
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
|
|
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
|
|
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
|
|
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
|
|
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
|
|
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
|
|
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
|
|
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
|
|
/* POSSIBILITY OF SUCH DAMAGE. */
|
|
|
|
#include <stdio.h>
|
|
#include <stdlib.h>
|
|
#include "mathfunc.h"
|
|
#include "symmetry.h"
|
|
#include "cell.h"
|
|
#include "debug.h"
|
|
|
|
static Symmetry * get_collinear_operations(SPGCONST Symmetry *sym_nonspin,
|
|
SPGCONST Cell *cell,
|
|
const double spins[],
|
|
const double symprec);
|
|
static int set_equivalent_atoms(int * equiv_atoms,
|
|
SPGCONST Symmetry *symmetry,
|
|
SPGCONST Cell * cell,
|
|
const double symprec);
|
|
static int * get_mapping_table(SPGCONST Symmetry *symmetry,
|
|
SPGCONST Cell * cell,
|
|
const double symprec);
|
|
|
|
/* Return NULL if failed */
|
|
Symmetry * spn_get_collinear_operations(int equiv_atoms[],
|
|
SPGCONST Symmetry *sym_nonspin,
|
|
SPGCONST Cell *cell,
|
|
const double spins[],
|
|
const double symprec)
|
|
{
|
|
Symmetry *symmetry;
|
|
|
|
symmetry = NULL;
|
|
|
|
if ((symmetry = get_collinear_operations(sym_nonspin,
|
|
cell,
|
|
spins,
|
|
symprec)) == NULL) {
|
|
return NULL;
|
|
}
|
|
|
|
if ((set_equivalent_atoms(equiv_atoms,
|
|
symmetry,
|
|
cell,
|
|
symprec)) == 0) {
|
|
sym_free_symmetry(symmetry);
|
|
symmetry = NULL;
|
|
}
|
|
|
|
return symmetry;
|
|
}
|
|
|
|
static Symmetry * get_collinear_operations(SPGCONST Symmetry *sym_nonspin,
|
|
SPGCONST Cell *cell,
|
|
const double spins[],
|
|
const double symprec)
|
|
{
|
|
Symmetry *symmetry;
|
|
int i, j, k, sign, is_found, num_sym;
|
|
double pos[3];
|
|
MatINT * rot;
|
|
VecDBL * trans;
|
|
|
|
rot = mat_alloc_MatINT(sym_nonspin->size);
|
|
trans = mat_alloc_VecDBL(sym_nonspin->size);
|
|
num_sym = 0;
|
|
|
|
for (i = 0; i < sym_nonspin->size; i++) {
|
|
sign = 0; /* Set sign as undetermined */
|
|
is_found = 1;
|
|
for (j = 0; j < cell->size; j++) {
|
|
mat_multiply_matrix_vector_id3(pos, sym_nonspin->rot[i], cell->position[j]);
|
|
for (k = 0; k < 3; k++) {
|
|
pos[k] += sym_nonspin->trans[i][k];
|
|
}
|
|
for (k = 0; k < cell->size; k++) {
|
|
if (cel_is_overlap(cell->position[k],
|
|
pos,
|
|
cell->lattice,
|
|
symprec)) {
|
|
if (sign == 0) {
|
|
if (mat_Dabs(spins[j] - spins[k]) < symprec) {
|
|
sign = 1;
|
|
break;
|
|
}
|
|
if (mat_Dabs(spins[j] + spins[k]) < symprec) {
|
|
sign = -1;
|
|
break;
|
|
}
|
|
is_found = 0;
|
|
break;
|
|
} else {
|
|
if (mat_Dabs(spins[j] - spins[k] * sign) < symprec) {
|
|
break;
|
|
} else {
|
|
is_found = 0;
|
|
break;
|
|
}
|
|
}
|
|
}
|
|
}
|
|
if (! is_found) {
|
|
break;
|
|
}
|
|
}
|
|
if (is_found) {
|
|
mat_copy_matrix_i3(rot->mat[num_sym], sym_nonspin->rot[i]);
|
|
mat_copy_vector_d3(trans->vec[num_sym], sym_nonspin->trans[i]);
|
|
num_sym++;
|
|
}
|
|
}
|
|
|
|
symmetry = sym_alloc_symmetry(num_sym);
|
|
for (i = 0; i < num_sym; i++) {
|
|
mat_copy_matrix_i3(symmetry->rot[i], rot->mat[ i ]);
|
|
mat_copy_vector_d3(symmetry->trans[i], trans->vec[ i ]);
|
|
}
|
|
|
|
mat_free_MatINT(rot);
|
|
rot = NULL;
|
|
mat_free_VecDBL(trans);
|
|
trans = NULL;
|
|
|
|
return symmetry;
|
|
}
|
|
|
|
/* Return 0 if failed */
|
|
static int set_equivalent_atoms(int * equiv_atoms,
|
|
SPGCONST Symmetry *symmetry,
|
|
SPGCONST Cell * cell,
|
|
const double symprec)
|
|
{
|
|
int i, j, k, is_found;
|
|
double pos[3];
|
|
int *mapping_table;
|
|
|
|
mapping_table = NULL;
|
|
|
|
if ((mapping_table = get_mapping_table(symmetry, cell, symprec)) == NULL) {
|
|
return 0;
|
|
}
|
|
|
|
for (i = 0; i < cell->size; i++) {
|
|
if (mapping_table[i] != i) {
|
|
continue;
|
|
}
|
|
is_found = 0;
|
|
for (j = 0; j < symmetry->size; j++) {
|
|
mat_multiply_matrix_vector_id3(pos,
|
|
symmetry->rot[j],
|
|
cell->position[i]);
|
|
for (k = 0; k < 3; k++) {
|
|
pos[k] += symmetry->trans[j][k];
|
|
}
|
|
for (k = 0; k < cell->size; k++) {
|
|
if (cel_is_overlap(pos, cell->position[k], cell->lattice, symprec)) {
|
|
if (mapping_table[k] < i) {
|
|
equiv_atoms[i] = equiv_atoms[mapping_table[k]];
|
|
is_found = 1;
|
|
break;
|
|
}
|
|
}
|
|
}
|
|
if (is_found) {
|
|
break;
|
|
}
|
|
}
|
|
if (!is_found) {
|
|
equiv_atoms[i] = i;
|
|
}
|
|
}
|
|
|
|
for (i = 0; i < cell->size; i++) {
|
|
if (mapping_table[i] == i) {
|
|
continue;
|
|
}
|
|
equiv_atoms[i] = equiv_atoms[mapping_table[i]];
|
|
}
|
|
|
|
free(mapping_table);
|
|
mapping_table = NULL;
|
|
|
|
return 1;
|
|
}
|
|
|
|
/* Return NULL if failed */
|
|
static int * get_mapping_table(SPGCONST Symmetry *symmetry,
|
|
SPGCONST Cell * cell,
|
|
const double symprec)
|
|
{
|
|
int i, j, k, is_found;
|
|
double pos[3];
|
|
int *mapping_table;
|
|
SPGCONST int I[3][3] = {{ 1, 0, 0},
|
|
{ 0, 1, 0},
|
|
{ 0, 0, 1}};
|
|
|
|
mapping_table = NULL;
|
|
|
|
if ((mapping_table = (int*) malloc(sizeof(int) * cell->size)) == NULL) {
|
|
warning_print("spglib: Memory could not be allocated.");
|
|
return NULL;
|
|
}
|
|
|
|
for (i = 0; i < cell->size; i++) {
|
|
is_found = 0;
|
|
for (j = 0; j < symmetry->size; j++) {
|
|
if (mat_check_identity_matrix_i3(symmetry->rot[j], I)) {
|
|
for (k = 0; k < 3; k++) {
|
|
pos[k] = cell->position[i][k] + symmetry->trans[j][k];
|
|
}
|
|
for (k = 0; k < cell->size; k++) {
|
|
if (cel_is_overlap(pos, cell->position[k], cell->lattice, symprec)) {
|
|
if (k < i) {
|
|
mapping_table[i] = mapping_table[k];
|
|
is_found = 1;
|
|
break;
|
|
}
|
|
}
|
|
}
|
|
}
|
|
if (is_found) {
|
|
break;
|
|
}
|
|
}
|
|
if (!is_found) {
|
|
mapping_table[i] = i;
|
|
}
|
|
}
|
|
|
|
return mapping_table;
|
|
}
|