Merge branch 'develop' into publish-gh-pages

.pre-commit-config.yaml

@@ -2,7 +2,7 @@
 # See https://pre-commit.com/hooks.html for more hooks
 repos:
 - repo: https://github.com/pre-commit/pre-commit-hooks
-  rev: v4.5.0
+  rev: v4.6.0
   hooks:
   - id: trailing-whitespace
   - id: end-of-file-fixer
@@ -19,7 +19,7 @@ repos:
     - "--ignore=E203,W503"
 
 - repo: https://github.com/psf/black
-  rev: 24.2.0
+  rev: 24.4.0
   hooks:
   - id: black
     args:

c/_phono3py.c

@@ -1419,7 +1419,7 @@ static PyObject *py_get_triplets_integration_weights(PyObject *self,
     ph3py_get_integration_weight(
         iw, iw_zero, frequency_points, num_band0, relative_grid_address, D_diag,
         triplets, num_triplets, bz_grid_addresses, bz_map, bz_grid_type,
-        frequencies1, num_band1, frequencies2, num_band2, tp_type, 1, 0);
+        frequencies1, num_band1, frequencies2, num_band2, tp_type, 1);
 
     Py_RETURN_NONE;
 }

c/gridsys.c

@@ -266,7 +266,7 @@ long gridsys_get_integration_weight(
     const long (*bz_grid_addresses)[3], const long *bz_map,
     const long bz_grid_type, const double *frequencies1, const long num_band1,
     const double *frequencies2, const long num_band2, const long tp_type,
-    const long openmp_per_triplets, const long openmp_per_bands) {
+    const long openmp_per_triplets) {
     ConstBZGrid *bzgrid;
     long i;
 
@@ -282,10 +282,10 @@ long gridsys_get_integration_weight(
         bzgrid->D_diag[i] = D_diag[i];
     }
 
-    tpl_get_integration_weight(
-        iw, iw_zero, frequency_points, num_band0, relative_grid_address,
-        triplets, num_triplets, bzgrid, frequencies1, num_band1, frequencies2,
-        num_band2, tp_type, openmp_per_triplets, openmp_per_bands);
+    tpl_get_integration_weight(iw, iw_zero, frequency_points, num_band0,
+                               relative_grid_address, triplets, num_triplets,
+                               bzgrid, frequencies1, num_band1, frequencies2,
+                               num_band2, tp_type, openmp_per_triplets);
     free(bzgrid);
     bzgrid = NULL;
 

c/gridsys.h

@@ -310,7 +310,7 @@ long gridsys_get_integration_weight(
     const long (*bz_grid_addresses)[3], const long *bz_map,
     const long bz_grid_type, const double *frequencies1, const long num_band1,
     const double *frequencies2, const long num_band2, const long tp_type,
-    const long openmp_per_triplets, const long openmp_per_bands);
+    const long openmp_per_triplets);
 void gridsys_get_integration_weight_with_sigma(
     double *iw, char *iw_zero, const double sigma, const double sigma_cutoff,
     const double *frequency_points, const long num_band0,

c/imag_self_energy_with_g.c

@@ -221,7 +221,7 @@ void ise_imag_self_energy_at_triplet(
     const long triplet[3], const long triplet_weight, const double *g1,
     const double *g2_3, const long (*g_pos)[4], const long num_g_pos,
     const double *temperatures, const long num_temps,
-    const double cutoff_frequency, const long openmp_possible,
+    const double cutoff_frequency, const long openmp_per_triplets,
     const long at_a_frequency_point) {
     long i, j;
     double *n1, *n2, *ise_at_g_pos;
@@ -238,7 +238,7 @@ void ise_imag_self_energy_at_triplet(
     }
 
 #ifdef _OPENMP
-#pragma omp parallel for private(j, g_pos_3) if (openmp_possible)
+#pragma omp parallel for private(j, g_pos_3) if (!openmp_per_triplets)
 #endif
     for (i = 0; i < num_g_pos; i++) {
         if (at_a_frequency_point) {

c/interaction.c

@@ -58,7 +58,7 @@ static void real_to_normal(double *fc3_normal_squared, const long (*g_pos)[4],
                            const double *masses, const long *band_indices,
                            const long num_band, const double cutoff_frequency,
                            const long triplet_index, const long num_triplets,
-                           const long openmp_at_bands);
+                           const long openmp_per_triplets);
 static void real_to_normal_sym_q(
     double *fc3_normal_squared, const long (*g_pos)[4], const long num_g_pos,
     double *const freqs[3], lapack_complex_double *const eigvecs[3],
@@ -67,7 +67,7 @@ static void real_to_normal_sym_q(
     const AtomTriplets *atom_triplets, const double *masses,
     const long *band_indices, const long num_band0, const long num_band,
     const double cutoff_frequency, const long triplet_index,
-    const long num_triplets, const long openmp_at_bands);
+    const long num_triplets, const long openmp_per_triplets);
 
 /* fc3_normal_squared[num_triplets, num_band0, num_band, num_band] */
 void itr_get_interaction(
@@ -101,7 +101,7 @@ void itr_get_interaction(
             g_pos, num_g_pos, frequencies->data, eigenvectors, triplets[i],
             bzgrid, fc3, is_compact_fc3, atom_triplets, masses, band_indices,
             symmetrize_fc3_q, cutoff_frequency, i, num_triplets,
-            1 - openmp_per_triplets);
+            openmp_per_triplets);
 
         free(g_pos);
         g_pos = NULL;
@@ -118,7 +118,7 @@ void itr_get_interaction_at_triplet(
     const double cutoff_frequency,
     const long triplet_index, /* only for print */
     const long num_triplets,  /* only for print */
-    const long openmp_at_bands) {
+    const long openmp_per_triplets) {
     long j, k;
     double *freqs[3];
     lapack_complex_double *eigvecs[3];
@@ -149,7 +149,7 @@ void itr_get_interaction_at_triplet(
             fc3_normal_squared, g_pos, num_g_pos, freqs, eigvecs, fc3,
             is_compact_fc3, q_vecs, /* q0, q1, q2 */
             atom_triplets, masses, band_indices, num_band0, num_band,
-            cutoff_frequency, triplet_index, num_triplets, openmp_at_bands);
+            cutoff_frequency, triplet_index, num_triplets, openmp_per_triplets);
         for (j = 0; j < 3; j++) {
             free(freqs[j]);
             freqs[j] = NULL;
@@ -167,7 +167,7 @@ void itr_get_interaction_at_triplet(
                        is_compact_fc3, q_vecs, /* q0, q1, q2 */
                        atom_triplets, masses, band_indices, num_band,
                        cutoff_frequency, triplet_index, num_triplets,
-                       openmp_at_bands);
+                       openmp_per_triplets);
     }
 }
 
@@ -183,7 +183,7 @@ static void real_to_normal(double *fc3_normal_squared, const long (*g_pos)[4],
                            const double *masses, const long *band_indices,
                            const long num_band, const double cutoff_frequency,
                            const long triplet_index, const long num_triplets,
-                           const long openmp_at_bands) {
+                           const long openmp_per_triplets) {
     lapack_complex_double *fc3_reciprocal;
     lapack_complex_double comp_zero;
     long i;
@@ -195,18 +195,18 @@ static void real_to_normal(double *fc3_normal_squared, const long (*g_pos)[4],
         fc3_reciprocal[i] = comp_zero;
     }
     r2r_real_to_reciprocal(fc3_reciprocal, q_vecs, fc3, is_compact_fc3,
-                           atom_triplets, openmp_at_bands);
+                           atom_triplets, openmp_per_triplets);
 
 #ifdef MEASURE_R2N
-    if (openmp_at_bands && num_triplets > 0) {
+    if ((!openmp_per_triplets) && num_triplets > 0) {
         printf("At triplet %d/%d (# of bands=%d):\n", triplet_index,
                num_triplets, num_band0);
     }
 #endif
     reciprocal_to_normal_squared(
         fc3_normal_squared, g_pos, num_g_pos, fc3_reciprocal, freqs0, freqs1,
         freqs2, eigvecs0, eigvecs1, eigvecs2, masses, band_indices, num_band,
-        cutoff_frequency, openmp_at_bands);
+        cutoff_frequency, openmp_per_triplets);
 
     free(fc3_reciprocal);
     fc3_reciprocal = NULL;
@@ -220,7 +220,7 @@ static void real_to_normal_sym_q(
     const AtomTriplets *atom_triplets, const double *masses,
     const long *band_indices, const long num_band0, const long num_band,
     const double cutoff_frequency, const long triplet_index,
-    const long num_triplets, const long openmp_at_bands) {
+    const long num_triplets, const long openmp_per_triplets) {
     long i, j, k, l;
     long band_ex[3];
     double q_vecs_ex[3][3];
@@ -246,7 +246,7 @@ static void real_to_normal_sym_q(
             eigvecs[index_exchange[i][1]], eigvecs[index_exchange[i][2]], fc3,
             is_compact_fc3, q_vecs_ex, /* q0, q1, q2 */
             atom_triplets, masses, band_indices, num_band, cutoff_frequency,
-            triplet_index, num_triplets, openmp_at_bands);
+            triplet_index, num_triplets, openmp_per_triplets);
         for (j = 0; j < num_band0; j++) {
             for (k = 0; k < num_band; k++) {
                 for (l = 0; l < num_band; l++) {

c/interaction.h

@@ -57,6 +57,6 @@ void itr_get_interaction_at_triplet(
     const double cutoff_frequency,
     const long triplet_index, /* only for print */
     const long num_triplets,  /* only for print */
-    const long openmp_at_bands);
+    const long openmp_per_triplets);
 
 #endif

c/phono3py.c

@@ -435,7 +435,7 @@ long ph3py_get_integration_weight(
     const long (*bz_grid_addresses)[3], const long *bz_map,
     const long bz_grid_type, const double *frequencies1, const long num_band1,
     const double *frequencies2, const long num_band2, const long tp_type,
-    const long openmp_per_triplets, const long openmp_per_bands) {
+    const long openmp_per_triplets) {
     ConstBZGrid *bzgrid;
     long i;
 
@@ -451,10 +451,10 @@ long ph3py_get_integration_weight(
         bzgrid->D_diag[i] = D_diag[i];
     }
 
-    tpl_get_integration_weight(
-        iw, iw_zero, frequency_points, num_band0, relative_grid_address,
-        triplets, num_triplets, bzgrid, frequencies1, num_band1, frequencies2,
-        num_band2, tp_type, openmp_per_triplets, openmp_per_bands);
+    tpl_get_integration_weight(iw, iw_zero, frequency_points, num_band0,
+                               relative_grid_address, triplets, num_triplets,
+                               bzgrid, frequencies1, num_band1, frequencies2,
+                               num_band2, tp_type, openmp_per_triplets);
     free(bzgrid);
     bzgrid = NULL;
 

c/phono3py.h

@@ -166,7 +166,7 @@ long ph3py_get_integration_weight(
     const long (*bz_grid_addresses)[3], const long *bz_map,
     const long bz_grid_type, const double *frequencies1, const long num_band1,
     const double *frequencies2, const long num_band2, const long tp_type,
-    const long openmp_per_triplets, const long openmp_per_bands);
+    const long openmp_per_triplets);
 void ph3py_get_integration_weight_with_sigma(
     double *iw, char *iw_zero, const double sigma, const double sigma_cutoff,
     const double *frequency_points, const long num_band0,

c/pp_collision.c

@@ -96,7 +96,6 @@ void ppc_get_pp_collision(
 
     tpl_set_relative_grid_address(tp_relative_grid_address,
                                   relative_grid_address, 2);
-
 #ifdef _OPENMP
 #pragma omp parallel for schedule(guided) private( \
         g, g_zero) if (openmp_per_triplets)
@@ -109,7 +108,7 @@ void ppc_get_pp_collision(
                                    triplets[i], 1, bzgrid,
                                    frequencies,           /* used as f1 */
                                    num_band, frequencies, /* used as f2 */
-                                   num_band, 2, 1 - openmp_per_triplets);
+                                   num_band, 2, openmp_per_triplets);
 
         get_collision(ise + i * num_temps * num_band0, num_band0, num_band,
                       num_temps, temperatures->data, g, g_zero, frequencies,
@@ -179,7 +178,7 @@ void ppc_get_pp_collision_with_sigma(
         g_zero = (char *)malloc(sizeof(char) * num_band_prod);
         tpi_get_integration_weight_with_sigma(
             g, g_zero, sigma, cutoff, freqs_at_gp, num_band0, triplets[i],
-            const_adrs_shift, frequencies, num_band, 2, 0);
+            const_adrs_shift, frequencies, num_band, 2, 1);
 
         get_collision(ise + i * num_temps * num_band0, num_band0, num_band,
                       num_temps, temperatures->data, g, g_zero, frequencies,
@@ -234,12 +233,12 @@ static void get_collision(
         fc3_normal_squared, num_band0, num_band, g_pos, num_g_pos, frequencies,
         eigenvectors, triplet, bzgrid, fc3, is_compact_fc3, atom_triplets,
         masses, band_indices, symmetrize_fc3_q, cutoff_frequency, 0, 0,
-        1 - openmp_per_triplets);
+        openmp_per_triplets);
 
     ise_imag_self_energy_at_triplet(
         ise, num_band0, num_band, fc3_normal_squared, frequencies, triplet,
         triplet_weight, g, g + num_band_prod, g_pos, num_g_pos, temperatures,
-        num_temps, cutoff_frequency, 1 - openmp_per_triplets, 0);
+        num_temps, cutoff_frequency, openmp_per_triplets, 0);
 
     free(fc3_normal_squared);
     fc3_normal_squared = NULL;