mirror of https://github.com/phonopy/phonopy.git
Merge perm-sym and transpose of compact-fc
This commit is contained in:
Atsushi Togo
parent
6aa6db751c
commit
8671dce52f
113
c/_phonopy.c
113
c/_phonopy.c
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@ -114,18 +114,12 @@ static void set_index_permutation_symmetry_compact_fc(double * fc,
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const int nsym_list[],
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const int perms[],
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const int n_satom,
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const int n_patom);
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static void set_translational_symmetry_compact_fc(double * fc_tmp,
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const int n_patom,
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const int is_transpose);
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static void set_translational_symmetry_compact_fc(double * fc,
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const int p2s[],
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const int n_satom,
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const int n_patom);
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static void perm_transpose_compact_fc(double * fc,
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const int p2s[],
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const int s2pp[],
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const int nsym_list[],
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const int perms[],
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const int n_satom,
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const int n_patom);
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static void set_nsym_list_and_s2pp(int nsym_list[],
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int s2pp[],
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const int s2p[],
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@ -432,7 +426,6 @@ py_perm_trans_symmetrize_compact_fc(PyObject *self, PyObject *args)
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int *perms;
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int n_patom, n_satom, nsym, i, j, k, l, n;
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double sum;
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double *fc_tmp;
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int *nsym_list, *s2pp;
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if (!PyArg_ParseTuple(args, "OOOOi",
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@ -454,7 +447,6 @@ py_perm_trans_symmetrize_compact_fc(PyObject *self, PyObject *args)
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nsym_list = NULL;
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s2pp = NULL;
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fc_tmp = NULL;
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nsym_list = (int*) malloc(sizeof(int) * n_satom);
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s2pp = (int*) malloc(sizeof(int) * n_satom);
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@ -467,20 +459,17 @@ py_perm_trans_symmetrize_compact_fc(PyObject *self, PyObject *args)
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n_patom,
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nsym);
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fc_tmp = (double*) malloc(sizeof(double) * n_patom * n_satom * 3 * 3);
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for (i = 0; i < n_patom * n_satom * 3 * 3; i++) {
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fc_tmp[i] = 0;
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}
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if (level > 0) {
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for (n = 0; n < level; n++) {
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perm_transpose_compact_fc(fc,
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/* transpose only */
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set_index_permutation_symmetry_compact_fc(fc,
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p2s,
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s2pp,
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nsym_list,
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perms,
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n_satom,
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n_patom);
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n_patom,
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1);
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for (i = 0; i < n_patom; i++) {
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for (k = 0; k < 3; k++) {
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for (l = 0; l < 3; l++) {
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@ -504,19 +493,14 @@ py_perm_trans_symmetrize_compact_fc(PyObject *self, PyObject *args)
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nsym_list,
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perms,
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n_satom,
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n_patom);
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n_patom,
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0);
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set_translational_symmetry_compact_fc(fc, p2s, n_satom, n_patom);
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/* for (i = 0; i < n_patom * n_satom * 3 * 3; i++) { */
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/* fc[i] = fc_tmp[i]; */
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/* } */
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free(nsym_list);
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nsym_list = NULL;
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free(s2pp);
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s2pp = NULL;
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free(fc_tmp);
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fc_tmp = NULL;
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Py_RETURN_NONE;
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}
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@ -1637,11 +1621,14 @@ static void set_index_permutation_symmetry_compact_fc(double * fc,
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const int nsym_list[],
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const int perms[],
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const int n_satom,
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const int n_patom)
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const int n_patom,
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const int is_transpose)
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{
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int i, j, k, l, m, n, i_p, j_p;
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int i, j, k, l, m, n, i_p, j_p, i_trans;
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double fc_elem;
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char *done;
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done = NULL;
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done = (char*)malloc(sizeof(char) * n_satom * n_patom);
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for (i = 0; i < n_satom * n_patom; i++) {
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done[i] = 0;
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@ -1657,19 +1644,36 @@ static void set_index_permutation_symmetry_compact_fc(double * fc,
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if (l > k) {
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m = i_p * n_satom * 9 + i * 9 + k * 3 + l;
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n = i_p * n_satom * 9 + i * 9 + l * 3 + k;
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if (is_transpose) {
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fc_elem = fc[m];
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fc[m] = fc[n];
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fc[n] = fc_elem;
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} else {
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fc[m] = (fc[m] + fc[n]) / 2;
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fc[n] = fc[m];
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}
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}
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}
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}
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}
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if (!done[i_p * n_satom + j]) {
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/* (j, i) -- nsym_list[j] --> (j', i') */
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/* nsym_list[j] translates j to j' where j' is in */
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/* primitive cell. The same translation sends i to i' */
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/* where i' is not necessarily to be in primitive cell. */
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/* Thus, i' = perms[nsym_list[j] * n_satom + i] */
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i_trans = perms[nsym_list[j] * n_satom + i];
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done[i_p * n_satom + j] = 1;
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done[j_p * n_satom + i_trans] = 1;
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for (k = 0; k < 3; k++) {
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for (l = 0; l < 3; l++) {
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m = i_p * n_satom * 9 + j * 9 + k * 3 + l;
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n = j_p * n_satom * 9 +
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perms[nsym_list[j] * n_satom + i] * 9 + l * 3 + k;
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n = j_p * n_satom * 9 + i_trans * 9 + l * 3 + k;
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if (is_transpose) {
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fc_elem = fc[m];
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fc[m] = fc[n];
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fc[n] = fc_elem;
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} else {
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fc[m] = (fc[n] + fc[m]) / 2;
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fc[n] = fc[m];
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}
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@ -1679,7 +1683,11 @@ static void set_index_permutation_symmetry_compact_fc(double * fc,
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}
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}
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static void set_translational_symmetry_compact_fc(double * fc_tmp,
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free(done);
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done = NULL;
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}
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static void set_translational_symmetry_compact_fc(double * fc,
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const int p2s[],
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const int n_satom,
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const int n_patom)
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@ -1694,7 +1702,7 @@ static void set_translational_symmetry_compact_fc(double * fc_tmp,
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m = i_p * n_satom * 9 + k * 3 + l;
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for (j = 0; j < n_satom; j++) {
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if (p2s[i_p] != j) {
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sums[k][l] += fc_tmp[m];
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sums[k][l] += fc[m];
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}
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m += 9;
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}
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@ -1702,54 +1710,13 @@ static void set_translational_symmetry_compact_fc(double * fc_tmp,
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}
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for (k = 0; k < 3; k++) {
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for (l = 0; l < 3; l++) {
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fc_tmp[i_p * n_satom * 9 + p2s[i_p] * 9 + k * 3 + l] =
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fc[i_p * n_satom * 9 + p2s[i_p] * 9 + k * 3 + l] =
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-(sums[k][l] + sums[l][k]) / 2;
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}
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}
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}
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}
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static void perm_transpose_compact_fc(double *fc,
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const int p2s[],
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const int s2pp[],
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const int nsym_list[],
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const int perms[],
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const int n_satom,
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const int n_patom)
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{
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int i, j, k, l, i_p, j_p;
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double *fc_tmp;
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fc_tmp = NULL;
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fc_tmp = (double*)malloc(sizeof(double) * n_patom * n_satom * 9);
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for (i_p = 0; i_p < n_patom; i_p++) {
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i = p2s[i_p];
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for (j = 0; j < n_satom; j++) {
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j_p = s2pp[j];
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for (k = 0; k < 3; k++) {
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for (l = 0; l < 3; l++) {
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/* (j, i) -- nsym_list[j] --> (j', i') */
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/* nsym_list[j] translates j to j' where j' is in */
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/* primitive cell. The same translation sends i to i' */
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/* where i' is not necessarily to be in primitive cell. */
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/* Thus, i' = perms[nsym_list[j] * n_satom + i] */
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fc_tmp[i_p * n_satom * 9 + j * 9 + k * 3 + l] =
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fc[j_p * n_satom * 9 + perms[nsym_list[j] * n_satom + i] * 9 +
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l * 3 + k];
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}
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}
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}
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}
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for (i = 0; i < n_patom * n_satom * 9; i++) {
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fc[i] = fc_tmp[i];
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}
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free(fc_tmp);
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fc_tmp = NULL;
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}
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static void set_nsym_list_and_s2pp(int nsym_list[],
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int s2pp[],
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const int s2p[],
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