From 02795bc24c335ab30751cd35b5c0aef6a5cbc18b Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Mon, 11 Dec 2023 21:31:28 +0000
Subject: [PATCH 01/19] [pre-commit.ci] pre-commit autoupdate
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

updates:
- [github.com/psf/black: 23.10.1 → 23.11.0](https://github.com/psf/black/compare/23.10.1...23.11.0)
- [github.com/pycqa/isort: 5.12.0 → 5.13.1](https://github.com/pycqa/isort/compare/5.12.0...5.13.1)
---
 .pre-commit-config.yaml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index 57a90a37..4c81b3d2 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -19,7 +19,7 @@ repos:
     - "--ignore=E203,W503"
 
 - repo: https://github.com/psf/black
-  rev: 23.10.1
+  rev: 23.11.0
   hooks:
   - id: black
     args:
@@ -31,7 +31,7 @@ repos:
   - id: pydocstyle
 
 - repo: https://github.com/pycqa/isort
-  rev: 5.12.0
+  rev: 5.13.1
   hooks:
     - id: isort
       name: isort (python)

From 21b28f9691faccdc6920206c32cc3a9449733ef4 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Mon, 18 Dec 2023 21:40:16 +0000
Subject: [PATCH 02/19] [pre-commit.ci] pre-commit autoupdate
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

updates:
- [github.com/psf/black: 23.11.0 → 23.12.0](https://github.com/psf/black/compare/23.11.0...23.12.0)
- [github.com/pycqa/isort: 5.13.1 → 5.13.2](https://github.com/pycqa/isort/compare/5.13.1...5.13.2)
- [github.com/Takishima/cmake-pre-commit-hooks: v1.9.4 → v1.9.5](https://github.com/Takishima/cmake-pre-commit-hooks/compare/v1.9.4...v1.9.5)
---
 .pre-commit-config.yaml | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index 4c81b3d2..ae370e4f 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -19,7 +19,7 @@ repos:
     - "--ignore=E203,W503"
 
 - repo: https://github.com/psf/black
-  rev: 23.11.0
+  rev: 23.12.0
   hooks:
   - id: black
     args:
@@ -31,13 +31,13 @@ repos:
   - id: pydocstyle
 
 - repo: https://github.com/pycqa/isort
-  rev: 5.13.1
+  rev: 5.13.2
   hooks:
     - id: isort
       name: isort (python)
 
 - repo: https://github.com/Takishima/cmake-pre-commit-hooks
-  rev: v1.9.4
+  rev: v1.9.5
   hooks:
     - id: clang-format
       args:

From b46b15b69b2a02bc4e067f01468f79ff5d4f2743 Mon Sep 17 00:00:00 2001
From: Atsushi Togo <atz.togo@gmail.com>
Date: Thu, 21 Dec 2023 18:56:12 +0900
Subject: [PATCH 03/19] Add minor comment

---
 c/real_to_reciprocal.c | 8 +++++---
 1 file changed, 5 insertions(+), 3 deletions(-)

diff --git a/c/real_to_reciprocal.c b/c/real_to_reciprocal.c
index dee572fe..5f9f7919 100644
--- a/c/real_to_reciprocal.c
+++ b/c/real_to_reciprocal.c
@@ -97,7 +97,7 @@ static void real_to_reciprocal(
                                                 multiplicity, p2s_map);
 #ifdef _OPENMP
 #pragma omp parallel for private(j, k, l, m, n, fc3_rec_elem, \
-                                 fc3_rec) if (openmp_at_bands)
+                                     fc3_rec) if (openmp_at_bands)
 #endif
         for (jk = 0; jk < num_patom * num_patom; jk++) {
             j = jk / num_patom;
@@ -130,7 +130,7 @@ static void real_to_reciprocal(
                 j, q_vecs, svecs, multi_dims, multiplicity, p2s_map);
 #ifdef _OPENMP
 #pragma omp parallel for private(i, k, l, m, n, fc3_rec_elem, \
-                                 fc3_rec) if (openmp_at_bands)
+                                     fc3_rec) if (openmp_at_bands)
 #endif
             for (ik = 0; ik < num_patom * num_patom; ik++) {
                 i = ik / num_patom;
@@ -141,6 +141,7 @@ static void real_to_reciprocal(
                 for (l = 0; l < 3; l++) {
                     for (m = 0; m < 3; m++) {
                         for (n = 0; n < 3; n++) {
+                            // fc3_rec is stored in a way swapping m <-> l.
                             fc3_rec = phonoc_complex_prod(
                                 fc3_rec_elem[m * 9 + l * 3 + n],
                                 pre_phase_factor);
@@ -163,7 +164,7 @@ static void real_to_reciprocal(
                 k, q_vecs, svecs, multi_dims, multiplicity, p2s_map);
 #ifdef _OPENMP
 #pragma omp parallel for private(j, i, l, m, n, fc3_rec_elem, \
-                                 fc3_rec) if (openmp_at_bands)
+                                     fc3_rec) if (openmp_at_bands)
 #endif
             for (ji = 0; ji < num_patom * num_patom; ji++) {
                 j = ji / num_patom;
@@ -174,6 +175,7 @@ static void real_to_reciprocal(
                 for (l = 0; l < 3; l++) {
                     for (m = 0; m < 3; m++) {
                         for (n = 0; n < 3; n++) {
+                            // fc3_rec is stored in a way swapping n <-> l.
                             fc3_rec = phonoc_complex_prod(
                                 fc3_rec_elem[n * 9 + m * 3 + l],
                                 pre_phase_factor);

From 615f9da76628d8cec12a406550e2b33269b99a2e Mon Sep 17 00:00:00 2001
From: Atsushi Togo <atz.togo@gmail.com>
Date: Fri, 22 Dec 2023 13:58:03 +0900
Subject: [PATCH 04/19] Create C structure to bring data of triplets of atoms
 to function in depth

---
 c/interaction.c        | 117 ++++++++++++++++-------------------
 c/interaction.h        |  17 +++--
 c/phono3py.c           |  81 +++++++++++++++++++-----
 c/phono3py.h           |   4 +-
 c/pp_collision.c       |  63 ++++++++-----------
 c/pp_collision.h       |  21 +++----
 c/real_to_reciprocal.c | 137 +++++++++++++++++++----------------------
 c/real_to_reciprocal.h |  15 +++--
 8 files changed, 239 insertions(+), 216 deletions(-)

diff --git a/c/interaction.c b/c/interaction.c
index fa227fc4..57ba1e15 100644
--- a/c/interaction.c
+++ b/c/interaction.c
@@ -46,42 +46,37 @@
 
 static const long index_exchange[6][3] = {{0, 1, 2}, {2, 0, 1}, {1, 2, 0},
                                           {2, 1, 0}, {0, 2, 1}, {1, 0, 2}};
-static void real_to_normal(
-    double *fc3_normal_squared, const long (*g_pos)[4], const long num_g_pos,
-    const double *freqs0, const double *freqs1, const double *freqs2,
-    const lapack_complex_double *eigvecs0,
-    const lapack_complex_double *eigvecs1,
-    const lapack_complex_double *eigvecs2, const double *fc3,
-    const long is_compact_fc3, const double q_vecs[3][3], /* q0, q1, q2 */
-    const double (*svecs)[3], const long multi_dims[2],
-    const long (*multiplicity)[2], const double *masses, const long *p2s_map,
-    const long *s2p_map, const long *band_indices, const long num_band,
-    const double cutoff_frequency, const long triplet_index,
-    const long num_triplets, const long make_r0_average,
-    const long openmp_at_bands);
+static void real_to_normal(double *fc3_normal_squared, const long (*g_pos)[4],
+                           const long num_g_pos, const double *freqs0,
+                           const double *freqs1, const double *freqs2,
+                           const lapack_complex_double *eigvecs0,
+                           const lapack_complex_double *eigvecs1,
+                           const lapack_complex_double *eigvecs2,
+                           const double *fc3, const long is_compact_fc3,
+                           const double q_vecs[3][3], /* q0, q1, q2 */
+                           const AtomTriplets *atom_triplets,
+                           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);
 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],
     const double *fc3, const long is_compact_fc3,
     const double q_vecs[3][3], /* q0, q1, q2 */
-    const double (*svecs)[3], const long multi_dims[2],
-    const long (*multiplicity)[2], const double *masses, const long *p2s_map,
-    const long *s2p_map, 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 make_r0_average, const long openmp_at_bands);
+    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);
 
 /* fc3_normal_squared[num_triplets, num_band0, num_band, num_band] */
 void itr_get_interaction(
     Darray *fc3_normal_squared, const char *g_zero, const Darray *frequencies,
     const lapack_complex_double *eigenvectors, const long (*triplets)[3],
     const long num_triplets, const ConstBZGrid *bzgrid, const double *fc3,
-    const long is_compact_fc3, const double (*svecs)[3],
-    const long multi_dims[2], const long (*multiplicity)[2],
-    const double *masses, const long *p2s_map, const long *s2p_map,
-    const long *band_indices, const long symmetrize_fc3_q,
-    const double cutoff_frequency, const long make_r0_average,
-    const long openmp_per_triplets) {
+    const long is_compact_fc3, const AtomTriplets *atom_triplets,
+    const double *masses, const long *band_indices, const long symmetrize_fc3_q,
+    const double cutoff_frequency, const long openmp_per_triplets) {
     long(*g_pos)[4];
     long i;
     long num_band, num_band0, num_band_prod, num_g_pos;
@@ -94,7 +89,7 @@ void itr_get_interaction(
 
 #ifdef _OPENMP
 #pragma omp parallel for schedule(guided) private( \
-    num_g_pos, g_pos) if (openmp_per_triplets)
+        num_g_pos, g_pos) if (openmp_per_triplets)
 #endif
     for (i = 0; i < num_triplets; i++) {
         g_pos = (long(*)[4])malloc(sizeof(long[4]) * num_band_prod);
@@ -104,9 +99,8 @@ void itr_get_interaction(
         itr_get_interaction_at_triplet(
             fc3_normal_squared->data + i * num_band_prod, num_band0, num_band,
             g_pos, num_g_pos, frequencies->data, eigenvectors, triplets[i],
-            bzgrid, fc3, is_compact_fc3, svecs, multi_dims, multiplicity,
-            masses, p2s_map, s2p_map, band_indices, symmetrize_fc3_q,
-            cutoff_frequency, i, num_triplets, make_r0_average,
+            bzgrid, fc3, is_compact_fc3, atom_triplets, masses, band_indices,
+            symmetrize_fc3_q, cutoff_frequency, i, num_triplets,
             1 - openmp_per_triplets);
 
         free(g_pos);
@@ -119,13 +113,12 @@ void itr_get_interaction_at_triplet(
     const long (*g_pos)[4], const long num_g_pos, const double *frequencies,
     const lapack_complex_double *eigenvectors, const long triplet[3],
     const ConstBZGrid *bzgrid, const double *fc3, const long is_compact_fc3,
-    const double (*svecs)[3], const long multi_dims[2],
-    const long (*multiplicity)[2], const double *masses, const long *p2s_map,
-    const long *s2p_map, const long *band_indices, const long symmetrize_fc3_q,
+    const AtomTriplets *atom_triplets, const double *masses,
+    const long *band_indices, const long symmetrize_fc3_q,
     const double cutoff_frequency,
     const long triplet_index, /* only for print */
     const long num_triplets,  /* only for print */
-    const long make_r0_average, const long openmp_at_bands) {
+    const long openmp_at_bands) {
     long j, k;
     double *freqs[3];
     lapack_complex_double *eigvecs[3];
@@ -155,9 +148,8 @@ void itr_get_interaction_at_triplet(
         real_to_normal_sym_q(
             fc3_normal_squared, g_pos, num_g_pos, freqs, eigvecs, fc3,
             is_compact_fc3, q_vecs, /* q0, q1, q2 */
-            svecs, multi_dims, multiplicity, masses, p2s_map, s2p_map,
-            band_indices, num_band0, num_band, cutoff_frequency, triplet_index,
-            num_triplets, make_r0_average, openmp_at_bands);
+            atom_triplets, masses, band_indices, num_band0, num_band,
+            cutoff_frequency, triplet_index, num_triplets, openmp_at_bands);
         for (j = 0; j < 3; j++) {
             free(freqs[j]);
             freqs[j] = NULL;
@@ -173,26 +165,25 @@ void itr_get_interaction_at_triplet(
                        eigenvectors + triplet[1] * num_band * num_band,
                        eigenvectors + triplet[2] * num_band * num_band, fc3,
                        is_compact_fc3, q_vecs, /* q0, q1, q2 */
-                       svecs, multi_dims, multiplicity, masses, p2s_map,
-                       s2p_map, band_indices, num_band, cutoff_frequency,
-                       triplet_index, num_triplets, make_r0_average,
+                       atom_triplets, masses, band_indices, num_band,
+                       cutoff_frequency, triplet_index, num_triplets,
                        openmp_at_bands);
     }
 }
 
-static void real_to_normal(
-    double *fc3_normal_squared, const long (*g_pos)[4], const long num_g_pos,
-    const double *freqs0, const double *freqs1, const double *freqs2,
-    const lapack_complex_double *eigvecs0,
-    const lapack_complex_double *eigvecs1,
-    const lapack_complex_double *eigvecs2, const double *fc3,
-    const long is_compact_fc3, const double q_vecs[3][3], /* q0, q1, q2 */
-    const double (*svecs)[3], const long multi_dims[2],
-    const long (*multiplicity)[2], const double *masses, const long *p2s_map,
-    const long *s2p_map, const long *band_indices, const long num_band,
-    const double cutoff_frequency, const long triplet_index,
-    const long num_triplets, const long make_r0_average,
-    const long openmp_at_bands) {
+static void real_to_normal(double *fc3_normal_squared, const long (*g_pos)[4],
+                           const long num_g_pos, const double *freqs0,
+                           const double *freqs1, const double *freqs2,
+                           const lapack_complex_double *eigvecs0,
+                           const lapack_complex_double *eigvecs1,
+                           const lapack_complex_double *eigvecs2,
+                           const double *fc3, const long is_compact_fc3,
+                           const double q_vecs[3][3], /* q0, q1, q2 */
+                           const AtomTriplets *atom_triplets,
+                           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) {
     lapack_complex_double *fc3_reciprocal;
     lapack_complex_double comp_zero;
     long i;
@@ -203,10 +194,9 @@ static void real_to_normal(
     for (i = 0; i < num_band * num_band * num_band; i++) {
         fc3_reciprocal[i] = comp_zero;
     }
-    r2r_real_to_reciprocal(fc3_reciprocal, q_vecs, fc3, is_compact_fc3, svecs,
-                           multi_dims, multiplicity, p2s_map, s2p_map,
-                           make_r0_average, openmp_at_bands);
-    if (make_r0_average) {
+    r2r_real_to_reciprocal(fc3_reciprocal, q_vecs, fc3, is_compact_fc3,
+                           atom_triplets, openmp_at_bands);
+    if (atom_triplets->make_r0_average) {
         for (i = 0; i < num_band * num_band * num_band; i++) {
             fc3_reciprocal[i] = lapack_make_complex_double(
                 lapack_complex_double_real(fc3_reciprocal[i]) / 3,
@@ -234,12 +224,10 @@ static void real_to_normal_sym_q(
     double *const freqs[3], lapack_complex_double *const eigvecs[3],
     const double *fc3, const long is_compact_fc3,
     const double q_vecs[3][3], /* q0, q1, q2 */
-    const double (*svecs)[3], const long multi_dims[2],
-    const long (*multiplicity)[2], const double *masses, const long *p2s_map,
-    const long *s2p_map, 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 make_r0_average, const long openmp_at_bands) {
+    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) {
     long i, j, k, l;
     long band_ex[3];
     double q_vecs_ex[3][3];
@@ -264,9 +252,8 @@ static void real_to_normal_sym_q(
             freqs[index_exchange[i][2]], eigvecs[index_exchange[i][0]],
             eigvecs[index_exchange[i][1]], eigvecs[index_exchange[i][2]], fc3,
             is_compact_fc3, q_vecs_ex, /* q0, q1, q2 */
-            svecs, multi_dims, multiplicity, masses, p2s_map, s2p_map,
-            band_indices, num_band, cutoff_frequency, triplet_index,
-            num_triplets, make_r0_average, openmp_at_bands);
+            atom_triplets, masses, band_indices, num_band, cutoff_frequency,
+            triplet_index, num_triplets, openmp_at_bands);
         for (j = 0; j < num_band0; j++) {
             for (k = 0; k < num_band; k++) {
                 for (l = 0; l < num_band; l++) {
diff --git a/c/interaction.h b/c/interaction.h
index 14eeaab7..2be35927 100644
--- a/c/interaction.h
+++ b/c/interaction.h
@@ -38,28 +38,25 @@
 #include "bzgrid.h"
 #include "lapack_wrapper.h"
 #include "phonoc_array.h"
+#include "real_to_reciprocal.h"
 
 void itr_get_interaction(
     Darray *fc3_normal_squared, const char *g_zero, const Darray *frequencies,
     const lapack_complex_double *eigenvectors, const long (*triplets)[3],
     const long num_triplets, const ConstBZGrid *bzgrid, const double *fc3,
-    const long is_compact_fc3, const double (*svecs)[3],
-    const long multi_dims[2], const long (*multiplicity)[2],
-    const double *masses, const long *p2s_map, const long *s2p_map,
-    const long *band_indices, const long symmetrize_fc3_q,
-    const double cutoff_frequency, const long make_r0_average,
-    const long openmp_per_triplets);
+    const long is_compact_fc3, const AtomTriplets *atom_triplets,
+    const double *masses, const long *band_indices, const long symmetrize_fc3_q,
+    const double cutoff_frequency, const long openmp_per_triplets);
 void itr_get_interaction_at_triplet(
     double *fc3_normal_squared, const long num_band0, const long num_band,
     const long (*g_pos)[4], const long num_g_pos, const double *frequencies,
     const lapack_complex_double *eigenvectors, const long triplet[3],
     const ConstBZGrid *bzgrid, const double *fc3, const long is_compact_fc3,
-    const double (*svecs)[3], const long multi_dims[2],
-    const long (*multiplicity)[2], const double *masses, const long *p2s_map,
-    const long *s2p_map, const long *band_indices, const long symmetrize_fc3_q,
+    const AtomTriplets *atom_triplets, const double *masses,
+    const long *band_indices, const long symmetrize_fc3_q,
     const double cutoff_frequency,
     const long triplet_index, /* only for print */
     const long num_triplets,  /* only for print */
-    const long make_r0_average, const long openmp_at_bands);
+    const long openmp_at_bands);
 
 #endif
diff --git a/c/phono3py.c b/c/phono3py.c
index a6997646..06deca27 100644
--- a/c/phono3py.c
+++ b/c/phono3py.c
@@ -49,6 +49,7 @@
 #include "phonoc_array.h"
 #include "pp_collision.h"
 #include "real_self_energy.h"
+#include "real_to_reciprocal.h"
 #include "tetrahedron_method.h"
 #include "triplet.h"
 #include "triplet_iw.h"
@@ -69,6 +70,7 @@ long ph3py_get_interaction(
     const long make_r0_average, const double cutoff_frequency,
     const long openmp_per_triplets) {
     ConstBZGrid *bzgrid;
+    AtomTriplets *atom_triplets;
     long i, j;
 
     if ((bzgrid = (ConstBZGrid *)malloc(sizeof(ConstBZGrid))) == NULL) {
@@ -85,12 +87,29 @@ long ph3py_get_interaction(
         }
     }
 
+    if ((atom_triplets = (AtomTriplets *)malloc(sizeof(AtomTriplets))) ==
+        NULL) {
+        warning_print("Memory could not be allocated.");
+        return 0;
+    }
+
+    atom_triplets->svecs = svecs;
+    atom_triplets->multi_dims[0] = multi_dims[0];
+    atom_triplets->multi_dims[1] = multi_dims[1];
+    atom_triplets->multiplicity = multiplicity;
+    atom_triplets->p2s_map = p2s_map;
+    atom_triplets->s2p_map = s2p_map;
+    atom_triplets->make_r0_average = make_r0_average;
+
     itr_get_interaction(fc3_normal_squared, g_zero, frequencies,
                         (lapack_complex_double *)eigenvectors, triplets,
-                        num_triplets, bzgrid, fc3, is_compact_fc3, svecs,
-                        multi_dims, multiplicity, masses, p2s_map, s2p_map,
-                        band_indices, symmetrize_fc3_q, cutoff_frequency,
-                        make_r0_average, openmp_per_triplets);
+                        num_triplets, bzgrid, fc3, is_compact_fc3,
+                        atom_triplets, masses, band_indices, symmetrize_fc3_q,
+                        cutoff_frequency, openmp_per_triplets);
+
+    free(atom_triplets);
+    atom_triplets = NULL;
+
     free(bzgrid);
     bzgrid = NULL;
 
@@ -109,9 +128,10 @@ long ph3py_get_pp_collision(
     const long multi_dims[2], const long (*multiplicity)[2],
     const double *masses, const long *p2s_map, const long *s2p_map,
     const Larray *band_indices, const Darray *temperatures, const long is_NU,
-    const long symmetrize_fc3_q, const double make_r0_average,
+    const long symmetrize_fc3_q, const long make_r0_average,
     const double cutoff_frequency, const long openmp_per_triplets) {
     ConstBZGrid *bzgrid;
+    AtomTriplets *atom_triplets;
     long i, j;
 
     if ((bzgrid = (ConstBZGrid *)malloc(sizeof(ConstBZGrid))) == NULL) {
@@ -130,13 +150,29 @@ long ph3py_get_pp_collision(
         }
     }
 
+    if ((atom_triplets = (AtomTriplets *)malloc(sizeof(AtomTriplets))) ==
+        NULL) {
+        warning_print("Memory could not be allocated.");
+        return 0;
+    }
+
+    atom_triplets->svecs = svecs;
+    atom_triplets->multi_dims[0] = multi_dims[0];
+    atom_triplets->multi_dims[1] = multi_dims[1];
+    atom_triplets->multiplicity = multiplicity;
+    atom_triplets->p2s_map = p2s_map;
+    atom_triplets->s2p_map = s2p_map;
+    atom_triplets->make_r0_average = make_r0_average;
+
     ppc_get_pp_collision(imag_self_energy, relative_grid_address, frequencies,
                          (lapack_complex_double *)eigenvectors, triplets,
                          num_triplets, triplet_weights, bzgrid, fc3,
-                         is_compact_fc3, svecs, multi_dims, multiplicity,
-                         masses, p2s_map, s2p_map, band_indices, temperatures,
-                         is_NU, symmetrize_fc3_q, cutoff_frequency,
-                         make_r0_average, openmp_per_triplets);
+                         is_compact_fc3, atom_triplets, masses, band_indices,
+                         temperatures, is_NU, symmetrize_fc3_q,
+                         cutoff_frequency, openmp_per_triplets);
+
+    free(atom_triplets);
+    atom_triplets = NULL;
 
     free(bzgrid);
     bzgrid = NULL;
@@ -154,9 +190,10 @@ long ph3py_get_pp_collision_with_sigma(
     const long multi_dims[2], const long (*multiplicity)[2],
     const double *masses, const long *p2s_map, const long *s2p_map,
     const Larray *band_indices, const Darray *temperatures, const long is_NU,
-    const long symmetrize_fc3_q, const double make_r0_average,
+    const long symmetrize_fc3_q, const long make_r0_average,
     const double cutoff_frequency, const long openmp_per_triplets) {
     ConstBZGrid *bzgrid;
+    AtomTriplets *atom_triplets;
     long i, j;
 
     if ((bzgrid = (ConstBZGrid *)malloc(sizeof(ConstBZGrid))) == NULL) {
@@ -173,14 +210,30 @@ long ph3py_get_pp_collision_with_sigma(
         }
     }
 
+    if ((atom_triplets = (AtomTriplets *)malloc(sizeof(AtomTriplets))) ==
+        NULL) {
+        warning_print("Memory could not be allocated.");
+        return 0;
+    }
+
+    atom_triplets->svecs = svecs;
+    atom_triplets->multi_dims[0] = multi_dims[0];
+    atom_triplets->multi_dims[1] = multi_dims[1];
+    atom_triplets->multiplicity = multiplicity;
+    atom_triplets->p2s_map = p2s_map;
+    atom_triplets->s2p_map = s2p_map;
+    atom_triplets->make_r0_average = make_r0_average;
+
     ppc_get_pp_collision_with_sigma(
         imag_self_energy, sigma, sigma_cutoff, frequencies,
         (lapack_complex_double *)eigenvectors, triplets, num_triplets,
-        triplet_weights, bzgrid, fc3, is_compact_fc3, svecs, multi_dims,
-        multiplicity, masses, p2s_map, s2p_map, band_indices, temperatures,
-        is_NU, symmetrize_fc3_q, cutoff_frequency, make_r0_average,
+        triplet_weights, bzgrid, fc3, is_compact_fc3, atom_triplets, masses,
+        band_indices, temperatures, is_NU, symmetrize_fc3_q, cutoff_frequency,
         openmp_per_triplets);
 
+    free(atom_triplets);
+    atom_triplets = NULL;
+
     free(bzgrid);
     bzgrid = NULL;
 
@@ -600,7 +653,7 @@ void ph3py_expand_collision_matrix(double *collision_matrix,
                           j * num_column * num_column);
 #ifdef _OPENMP
 #pragma omp parallel for private(ir_gp, adrs_shift_plus, colmat_copy, l, gp_r, \
-                                 m, n, p)
+                                     m, n, p)
 #endif
             for (k = 0; k < num_ir_gp; k++) {
                 ir_gp = ir_grid_points[k];
diff --git a/c/phono3py.h b/c/phono3py.h
index 3099e947..8c611543 100644
--- a/c/phono3py.h
+++ b/c/phono3py.h
@@ -64,7 +64,7 @@ long ph3py_get_pp_collision(
     const long multi_dims[2], const long (*multi)[2], const double *masses,
     const long *p2s_map, const long *s2p_map, const Larray *band_indices,
     const Darray *temperatures, const long is_NU, const long symmetrize_fc3_q,
-    const double make_r0_average, const double cutoff_frequency,
+    const long make_r0_average, const double cutoff_frequency,
     const long openmp_per_triplets);
 long ph3py_get_pp_collision_with_sigma(
     double *imag_self_energy, const double sigma, const double sigma_cutoff,
@@ -76,7 +76,7 @@ long ph3py_get_pp_collision_with_sigma(
     const long multi_dims[2], const long (*multi)[2], const double *masses,
     const long *p2s_map, const long *s2p_map, const Larray *band_indices,
     const Darray *temperatures, const long is_NU, const long symmetrize_fc3_q,
-    const double make_r0_average, const double cutoff_frequency,
+    const long make_r0_average, const double cutoff_frequency,
     const long openmp_per_triplets);
 void ph3py_get_imag_self_energy_at_bands_with_g(
     double *imag_self_energy, const Darray *fc3_normal_squared,
diff --git a/c/pp_collision.c b/c/pp_collision.c
index 370104ba..955ea38d 100644
--- a/c/pp_collision.c
+++ b/c/pp_collision.c
@@ -42,6 +42,7 @@
 #include "lapack_wrapper.h"
 #include "phonoc_array.h"
 #include "phonoc_utils.h"
+#include "real_to_reciprocal.h"
 #include "triplet.h"
 #include "triplet_iw.h"
 
@@ -51,12 +52,9 @@ static void get_collision(
     const char *g_zero, const double *frequencies,
     const lapack_complex_double *eigenvectors, const long triplet[3],
     const long triplet_weight, const ConstBZGrid *bzgrid, const double *fc3,
-    const long is_compact_fc3, const double (*svecs)[3],
-    const long multi_dims[2], const long (*multiplicity)[2],
-    const double *masses, const long *p2s_map, const long *s2p_map,
-    const long *band_indices, const long symmetrize_fc3_q,
-    const double cutoff_frequency, const long make_r0_average,
-    const long openmp_per_triplets);
+    const long is_compact_fc3, const AtomTriplets *atom_triplets,
+    const double *masses, const long *band_indices, const long symmetrize_fc3_q,
+    const double cutoff_frequency, const long openmp_per_triplets);
 static void finalize_ise(double *imag_self_energy, const double *ise,
                          const long (*bz_grid_address)[3],
                          const long (*triplets)[3], const long num_triplets,
@@ -69,12 +67,10 @@ void ppc_get_pp_collision(
     const double *frequencies, const lapack_complex_double *eigenvectors,
     const long (*triplets)[3], const long num_triplets,
     const long *triplet_weights, const ConstBZGrid *bzgrid, const double *fc3,
-    const long is_compact_fc3, const double (*svecs)[3],
-    const long multi_dims[2], const long (*multiplicity)[2],
-    const double *masses, const long *p2s_map, const long *s2p_map,
-    const Larray *band_indices, const Darray *temperatures, const long is_NU,
-    const long symmetrize_fc3_q, const double cutoff_frequency,
-    const long make_r0_average, const long openmp_per_triplets) {
+    const long is_compact_fc3, const AtomTriplets *atom_triplets,
+    const double *masses, const Larray *band_indices,
+    const Darray *temperatures, const long is_NU, const long symmetrize_fc3_q,
+    const double cutoff_frequency, const long openmp_per_triplets) {
     long i;
     long num_band, num_band0, num_band_prod, num_temps;
     double *ise, *freqs_at_gp, *g;
@@ -87,7 +83,7 @@ void ppc_get_pp_collision(
     g_zero = NULL;
 
     num_band0 = band_indices->dims[0];
-    num_band = multi_dims[1] * 3;
+    num_band = atom_triplets->multi_dims[1] * 3;
     num_band_prod = num_band0 * num_band * num_band;
     num_temps = temperatures->dims[0];
     ise =
@@ -103,7 +99,7 @@ void ppc_get_pp_collision(
 
 #ifdef _OPENMP
 #pragma omp parallel for schedule(guided) private( \
-    g, g_zero) if (openmp_per_triplets)
+        g, g_zero) if (openmp_per_triplets)
 #endif
     for (i = 0; i < num_triplets; i++) {
         g = (double *)malloc(sizeof(double) * 2 * num_band_prod);
@@ -118,9 +114,8 @@ void ppc_get_pp_collision(
         get_collision(ise + i * num_temps * num_band0, num_band0, num_band,
                       num_temps, temperatures->data, g, g_zero, frequencies,
                       eigenvectors, triplets[i], triplet_weights[i], bzgrid,
-                      fc3, is_compact_fc3, svecs, multi_dims, multiplicity,
-                      masses, p2s_map, s2p_map, band_indices->data,
-                      symmetrize_fc3_q, cutoff_frequency, make_r0_average,
+                      fc3, is_compact_fc3, atom_triplets, masses,
+                      band_indices->data, symmetrize_fc3_q, cutoff_frequency,
                       openmp_per_triplets);
 
         free(g_zero);
@@ -143,12 +138,10 @@ void ppc_get_pp_collision_with_sigma(
     const double *frequencies, const lapack_complex_double *eigenvectors,
     const long (*triplets)[3], const long num_triplets,
     const long *triplet_weights, const ConstBZGrid *bzgrid, const double *fc3,
-    const long is_compact_fc3, const double (*svecs)[3],
-    const long multi_dims[2], const long (*multiplicity)[2],
-    const double *masses, const long *p2s_map, const long *s2p_map,
-    const Larray *band_indices, const Darray *temperatures, const long is_NU,
-    const long symmetrize_fc3_q, const double cutoff_frequency,
-    const long make_r0_average, const long openmp_per_triplets) {
+    const long is_compact_fc3, const AtomTriplets *atom_triplets,
+    const double *masses, const Larray *band_indices,
+    const Darray *temperatures, const long is_NU, const long symmetrize_fc3_q,
+    const double cutoff_frequency, const long openmp_per_triplets) {
     long i;
     long num_band, num_band0, num_band_prod, num_temps;
     long const_adrs_shift;
@@ -162,7 +155,7 @@ void ppc_get_pp_collision_with_sigma(
     g_zero = NULL;
 
     num_band0 = band_indices->dims[0];
-    num_band = multi_dims[1] * 3;
+    num_band = atom_triplets->multi_dims[1] * 3;
     num_band_prod = num_band0 * num_band * num_band;
     num_temps = temperatures->dims[0];
     const_adrs_shift = num_band_prod;
@@ -179,7 +172,7 @@ void ppc_get_pp_collision_with_sigma(
 
 #ifdef _OPENMP
 #pragma omp parallel for schedule(guided) private( \
-    g, g_zero) if (openmp_per_triplets)
+        g, g_zero) if (openmp_per_triplets)
 #endif
     for (i = 0; i < num_triplets; i++) {
         g = (double *)malloc(sizeof(double) * 2 * num_band_prod);
@@ -191,9 +184,8 @@ void ppc_get_pp_collision_with_sigma(
         get_collision(ise + i * num_temps * num_band0, num_band0, num_band,
                       num_temps, temperatures->data, g, g_zero, frequencies,
                       eigenvectors, triplets[i], triplet_weights[i], bzgrid,
-                      fc3, is_compact_fc3, svecs, multi_dims, multiplicity,
-                      masses, p2s_map, s2p_map, band_indices->data,
-                      symmetrize_fc3_q, cutoff_frequency, make_r0_average,
+                      fc3, is_compact_fc3, atom_triplets, masses,
+                      band_indices->data, symmetrize_fc3_q, cutoff_frequency,
                       openmp_per_triplets);
 
         free(g_zero);
@@ -217,12 +209,9 @@ static void get_collision(
     const char *g_zero, const double *frequencies,
     const lapack_complex_double *eigenvectors, const long triplet[3],
     const long triplet_weight, const ConstBZGrid *bzgrid, const double *fc3,
-    const long is_compact_fc3, const double (*svecs)[3],
-    const long multi_dims[2], const long (*multiplicity)[2],
-    const double *masses, const long *p2s_map, const long *s2p_map,
-    const long *band_indices, const long symmetrize_fc3_q,
-    const double cutoff_frequency, const long make_r0_average,
-    const long openmp_per_triplets) {
+    const long is_compact_fc3, const AtomTriplets *atom_triplets,
+    const double *masses, const long *band_indices, const long symmetrize_fc3_q,
+    const double cutoff_frequency, const long openmp_per_triplets) {
     long i;
     long num_band_prod, num_g_pos;
     double *fc3_normal_squared;
@@ -243,9 +232,9 @@ static void get_collision(
 
     itr_get_interaction_at_triplet(
         fc3_normal_squared, num_band0, num_band, g_pos, num_g_pos, frequencies,
-        eigenvectors, triplet, bzgrid, fc3, is_compact_fc3, svecs, multi_dims,
-        multiplicity, masses, p2s_map, s2p_map, band_indices, symmetrize_fc3_q,
-        cutoff_frequency, 0, 0, make_r0_average, 1 - openmp_per_triplets);
+        eigenvectors, triplet, bzgrid, fc3, is_compact_fc3, atom_triplets,
+        masses, band_indices, symmetrize_fc3_q, cutoff_frequency, 0, 0,
+        1 - openmp_per_triplets);
 
     ise_imag_self_energy_at_triplet(
         ise, num_band0, num_band, fc3_normal_squared, frequencies, triplet,
diff --git a/c/pp_collision.h b/c/pp_collision.h
index d223c1f1..b9ccbace 100644
--- a/c/pp_collision.h
+++ b/c/pp_collision.h
@@ -38,6 +38,7 @@
 #include "bzgrid.h"
 #include "lapack_wrapper.h"
 #include "phonoc_array.h"
+#include "real_to_reciprocal.h"
 
 void ppc_get_pp_collision(
     double *imag_self_energy,
@@ -45,22 +46,18 @@ void ppc_get_pp_collision(
     const double *frequencies, const lapack_complex_double *eigenvectors,
     const long (*triplets)[3], const long num_triplets,
     const long *triplet_weights, const ConstBZGrid *bzgrid, const double *fc3,
-    const long is_compact_fc3, const double (*svecs)[3],
-    const long multi_dims[2], const long (*multiplicity)[2],
-    const double *masses, const long *p2s_map, const long *s2p_map,
-    const Larray *band_indices, const Darray *temperatures, const long is_NU,
-    const long symmetrize_fc3_q, const double cutoff_frequency,
-    const long make_r0_average, const long openmp_per_triplets);
+    const long is_compact_fc3, const AtomTriplets *atom_triplets,
+    const double *masses, const Larray *band_indices,
+    const Darray *temperatures, const long is_NU, const long symmetrize_fc3_q,
+    const double cutoff_frequency, const long openmp_per_triplets);
 void ppc_get_pp_collision_with_sigma(
     double *imag_self_energy, const double sigma, const double sigma_cutoff,
     const double *frequencies, const lapack_complex_double *eigenvectors,
     const long (*triplets)[3], const long num_triplets,
     const long *triplet_weights, const ConstBZGrid *bzgrid, const double *fc3,
-    const long is_compact_fc3, const double (*svecs)[3],
-    const long multi_dims[2], const long (*multiplicity)[2],
-    const double *masses, const long *p2s_map, const long *s2p_map,
-    const Larray *band_indices, const Darray *temperatures, const long is_NU,
-    const long symmetrize_fc3_q, const double cutoff_frequency,
-    const long make_r0_average, const long openmp_per_triplets);
+    const long is_compact_fc3, const AtomTriplets *atom_triplets,
+    const double *masses, const Larray *band_indices,
+    const Darray *temperatures, const long is_NU, const long symmetrize_fc3_q,
+    const double cutoff_frequency, const long openmp_per_triplets);
 
 #endif
diff --git a/c/real_to_reciprocal.c b/c/real_to_reciprocal.c
index 5f9f7919..64babb83 100644
--- a/c/real_to_reciprocal.c
+++ b/c/real_to_reciprocal.c
@@ -43,58 +43,51 @@
 #include "phonoc_array.h"
 #include "phonoc_const.h"
 
-static void real_to_reciprocal(
-    lapack_complex_double *fc3_reciprocal, const double q_vecs[3][3],
-    const double *fc3, const long is_compact_fc3, const double (*svecs)[3],
-    const long multi_dims[2], const long (*multiplicity)[2],
-    const long *p2s_map, const long *s2p_map, const long make_r0_average,
-    const long openmp_at_bands);
-static void real_to_reciprocal_elements(
-    lapack_complex_double *fc3_rec_elem, const double q1[3], const double q2[3],
-    const double *fc3, const long is_compact_fc3, const double (*svecs)[3],
-    const long multi_dims[2], const long (*multiplicity)[2], const long *p2s,
-    const long *s2p, const long pi0, const long pi1, const long pi2);
+static void real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
+                               const double q_vecs[3][3], const double *fc3,
+                               const long is_compact_fc3,
+                               const AtomTriplets *atom_triplets,
+                               const long openmp_at_bands);
+static void real_to_reciprocal_elements(lapack_complex_double *fc3_rec_elem,
+                                        const double q1[3], const double q2[3],
+                                        const double *fc3,
+                                        const long is_compact_fc3,
+                                        const AtomTriplets *atom_triplets,
+                                        const long pi0, const long pi1,
+                                        const long pi2);
 static lapack_complex_double get_phase_factor(const double q[3],
                                               const double (*svecs)[3],
                                               const long multi[2]);
-static lapack_complex_double get_pre_phase_factor(const long i_patom,
-                                                  const double q_vecs[3][3],
-                                                  const double (*svecs)[3],
-                                                  const long multi_dims[2],
-                                                  const long (*multiplicity)[2],
-                                                  const long *p2s_map);
+static lapack_complex_double get_pre_phase_factor(
+    const long i_patom, const double q_vecs[3][3],
+    const AtomTriplets *atom_triplets);
 static lapack_complex_double sum_lapack_complex_double(lapack_complex_double a,
                                                        lapack_complex_double b);
 
 /* fc3_reciprocal[num_patom, num_patom, num_patom, 3, 3, 3] */
 void r2r_real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
                             const double q_vecs[3][3], const double *fc3,
-                            const long is_compact_fc3, const double (*svecs)[3],
-                            const long multi_dims[2],
-                            const long (*multiplicity)[2], const long *p2s_map,
-                            const long *s2p_map, const long make_r0_average,
+                            const long is_compact_fc3,
+                            const AtomTriplets *atom_triplets,
                             const long openmp_at_bands) {
-    real_to_reciprocal(fc3_reciprocal, q_vecs, fc3, is_compact_fc3, svecs,
-                       multi_dims, multiplicity, p2s_map, s2p_map,
-                       make_r0_average, openmp_at_bands);
+    real_to_reciprocal(fc3_reciprocal, q_vecs, fc3, is_compact_fc3,
+                       atom_triplets, openmp_at_bands);
 }
 
-static void real_to_reciprocal(
-    lapack_complex_double *fc3_reciprocal, const double q_vecs[3][3],
-    const double *fc3, const long is_compact_fc3, const double (*svecs)[3],
-    const long multi_dims[2], const long (*multiplicity)[2],
-    const long *p2s_map, const long *s2p_map, const long make_r0_average,
-    const long openmp_at_bands) {
+static void real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
+                               const double q_vecs[3][3], const double *fc3,
+                               const long is_compact_fc3,
+                               const AtomTriplets *atom_triplets,
+                               const long openmp_at_bands) {
     long i, j, k, l, m, n, jk, ik, ji;
     long num_patom, num_band;
     lapack_complex_double pre_phase_factor, fc3_rec_elem[27], fc3_rec;
 
-    num_patom = multi_dims[1];
+    num_patom = atom_triplets->multi_dims[1];
     num_band = num_patom * 3;
 
     for (i = 0; i < num_patom; i++) {
-        pre_phase_factor = get_pre_phase_factor(i, q_vecs, svecs, multi_dims,
-                                                multiplicity, p2s_map);
+        pre_phase_factor = get_pre_phase_factor(i, q_vecs, atom_triplets);
 #ifdef _OPENMP
 #pragma omp parallel for private(j, k, l, m, n, fc3_rec_elem, \
                                      fc3_rec) if (openmp_at_bands)
@@ -102,9 +95,8 @@ static void real_to_reciprocal(
         for (jk = 0; jk < num_patom * num_patom; jk++) {
             j = jk / num_patom;
             k = jk % num_patom;
-            real_to_reciprocal_elements(
-                fc3_rec_elem, q_vecs[1], q_vecs[2], fc3, is_compact_fc3, svecs,
-                multi_dims, multiplicity, p2s_map, s2p_map, i, j, k);
+            real_to_reciprocal_elements(fc3_rec_elem, q_vecs[1], q_vecs[2], fc3,
+                                        is_compact_fc3, atom_triplets, i, j, k);
             for (l = 0; l < 3; l++) {
                 for (m = 0; m < 3; m++) {
                     for (n = 0; n < 3; n++) {
@@ -124,10 +116,9 @@ static void real_to_reciprocal(
         }
     }
 
-    if (make_r0_average) {
+    if (atom_triplets->make_r0_average) {
         for (j = 0; j < num_patom; j++) {
-            pre_phase_factor = get_pre_phase_factor(
-                j, q_vecs, svecs, multi_dims, multiplicity, p2s_map);
+            pre_phase_factor = get_pre_phase_factor(j, q_vecs, atom_triplets);
 #ifdef _OPENMP
 #pragma omp parallel for private(i, k, l, m, n, fc3_rec_elem, \
                                      fc3_rec) if (openmp_at_bands)
@@ -135,9 +126,9 @@ static void real_to_reciprocal(
             for (ik = 0; ik < num_patom * num_patom; ik++) {
                 i = ik / num_patom;
                 k = ik % num_patom;
-                real_to_reciprocal_elements(
-                    fc3_rec_elem, q_vecs[0], q_vecs[2], fc3, is_compact_fc3,
-                    svecs, multi_dims, multiplicity, p2s_map, s2p_map, j, i, k);
+                real_to_reciprocal_elements(fc3_rec_elem, q_vecs[0], q_vecs[2],
+                                            fc3, is_compact_fc3, atom_triplets,
+                                            j, i, k);
                 for (l = 0; l < 3; l++) {
                     for (m = 0; m < 3; m++) {
                         for (n = 0; n < 3; n++) {
@@ -160,8 +151,7 @@ static void real_to_reciprocal(
         }
 
         for (k = 0; k < num_patom; k++) {
-            pre_phase_factor = get_pre_phase_factor(
-                k, q_vecs, svecs, multi_dims, multiplicity, p2s_map);
+            pre_phase_factor = get_pre_phase_factor(k, q_vecs, atom_triplets);
 #ifdef _OPENMP
 #pragma omp parallel for private(j, i, l, m, n, fc3_rec_elem, \
                                      fc3_rec) if (openmp_at_bands)
@@ -169,9 +159,9 @@ static void real_to_reciprocal(
             for (ji = 0; ji < num_patom * num_patom; ji++) {
                 j = ji / num_patom;
                 i = ji % num_patom;
-                real_to_reciprocal_elements(
-                    fc3_rec_elem, q_vecs[1], q_vecs[0], fc3, is_compact_fc3,
-                    svecs, multi_dims, multiplicity, p2s_map, s2p_map, k, j, i);
+                real_to_reciprocal_elements(fc3_rec_elem, q_vecs[1], q_vecs[0],
+                                            fc3, is_compact_fc3, atom_triplets,
+                                            k, j, i);
                 for (l = 0; l < 3; l++) {
                     for (m = 0; m < 3; m++) {
                         for (n = 0; n < 3; n++) {
@@ -195,11 +185,13 @@ static void real_to_reciprocal(
     }
 }
 
-static void real_to_reciprocal_elements(
-    lapack_complex_double *fc3_rec_elem, const double q1[3], const double q2[3],
-    const double *fc3, const long is_compact_fc3, const double (*svecs)[3],
-    const long multi_dims[2], const long (*multiplicity)[2], const long *p2s,
-    const long *s2p, const long pi0, const long pi1, const long pi2) {
+static void real_to_reciprocal_elements(lapack_complex_double *fc3_rec_elem,
+                                        const double q1[3], const double q2[3],
+                                        const double *fc3,
+                                        const long is_compact_fc3,
+                                        const AtomTriplets *atom_triplets,
+                                        const long pi0, const long pi1,
+                                        const long pi2) {
     long i, j, k, l;
     long num_satom, adrs_shift, adrs_vec1, adrs_vec2;
     lapack_complex_double phase_factor, phase_factor1, phase_factor2;
@@ -210,28 +202,30 @@ static void real_to_reciprocal_elements(
         fc3_rec_imag[i] = 0;
     }
 
-    num_satom = multi_dims[0];
+    num_satom = atom_triplets->multi_dims[0];
 
     if (is_compact_fc3) {
         i = pi0;
     } else {
-        i = p2s[pi0];
+        i = atom_triplets->p2s_map[pi0];
     }
 
     for (j = 0; j < num_satom; j++) {
-        if (s2p[j] != p2s[pi1]) {
+        if (atom_triplets->s2p_map[j] != atom_triplets->p2s_map[pi1]) {
             continue;
         }
 
-        adrs_vec1 = j * multi_dims[1] + pi0;
-        phase_factor1 = get_phase_factor(q1, svecs, multiplicity[adrs_vec1]);
+        adrs_vec1 = j * atom_triplets->multi_dims[1] + pi0;
+        phase_factor1 = get_phase_factor(
+            q1, atom_triplets->svecs, atom_triplets->multiplicity[adrs_vec1]);
         for (k = 0; k < num_satom; k++) {
-            if (s2p[k] != p2s[pi2]) {
+            if (atom_triplets->s2p_map[k] != atom_triplets->p2s_map[pi2]) {
                 continue;
             }
-            adrs_vec2 = k * multi_dims[1] + pi0;
+            adrs_vec2 = k * atom_triplets->multi_dims[1] + pi0;
             phase_factor2 =
-                get_phase_factor(q2, svecs, multiplicity[adrs_vec2]);
+                get_phase_factor(q2, atom_triplets->svecs,
+                                 atom_triplets->multiplicity[adrs_vec2]);
             adrs_shift =
                 i * 27 * num_satom * num_satom + j * 27 * num_satom + k * 27;
             phase_factor = phonoc_complex_prod(phase_factor1, phase_factor2);
@@ -250,32 +244,31 @@ static void real_to_reciprocal_elements(
     }
 }
 
-static lapack_complex_double get_pre_phase_factor(const long i_patom,
-                                                  const double q_vecs[3][3],
-                                                  const double (*svecs)[3],
-                                                  const long multi_dims[2],
-                                                  const long (*multiplicity)[2],
-                                                  const long *p2s_map) {
+static lapack_complex_double get_pre_phase_factor(
+    const long i_patom, const double q_vecs[3][3],
+    const AtomTriplets *atom_triplets) {
     long i, j, svecs_adrs;
     double pre_phase, sum_real, sum_imag;
     lapack_complex_double pre_phase_factor;
 
-    svecs_adrs = p2s_map[i_patom] * multi_dims[1];
+    svecs_adrs = atom_triplets->p2s_map[i_patom] * atom_triplets->multi_dims[1];
     sum_real = 0;
     sum_imag = 0;
-    for (i = 0; i < multiplicity[svecs_adrs][0]; i++) {
+    for (i = 0; i < atom_triplets->multiplicity[svecs_adrs][0]; i++) {
         pre_phase = 0;
         for (j = 0; j < 3; j++) {
-            pre_phase += svecs[multiplicity[svecs_adrs][1] + i][j] *
-                         (q_vecs[0][j] + q_vecs[1][j] + q_vecs[2][j]);
+            pre_phase +=
+                atom_triplets
+                    ->svecs[atom_triplets->multiplicity[svecs_adrs][1] + i][j] *
+                (q_vecs[0][j] + q_vecs[1][j] + q_vecs[2][j]);
         }
         pre_phase *= M_2PI;
         sum_real += cos(pre_phase);
         sum_imag += sin(pre_phase);
     }
 
-    sum_real /= multiplicity[svecs_adrs][0];
-    sum_imag /= multiplicity[svecs_adrs][0];
+    sum_real /= atom_triplets->multiplicity[svecs_adrs][0];
+    sum_imag /= atom_triplets->multiplicity[svecs_adrs][0];
     pre_phase_factor = lapack_make_complex_double(sum_real, sum_imag);
     return pre_phase_factor;
 }
diff --git a/c/real_to_reciprocal.h b/c/real_to_reciprocal.h
index 1d0b16a4..721cbbdf 100644
--- a/c/real_to_reciprocal.h
+++ b/c/real_to_reciprocal.h
@@ -38,11 +38,18 @@
 #include "lapack_wrapper.h"
 #include "phonoc_array.h"
 
+typedef struct {
+    const double (*svecs)[3];
+    long multi_dims[2];
+    const long (*multiplicity)[2];
+    const long *p2s_map;
+    const long *s2p_map;
+    long make_r0_average;
+} AtomTriplets;
+
 void r2r_real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
                             const double q_vecs[3][3], const double *fc3,
-                            const long is_compact_fc3, const double (*svecs)[3],
-                            const long multi_dims[2],
-                            const long (*multiplicity)[2], const long *p2s_map,
-                            const long *s2p_map, const long make_r0_average,
+                            const long is_compact_fc3,
+                            const AtomTriplets *atom_triplets,
                             const long openmp_at_bands);
 #endif

From dfd882ecb8e6cabe3b589420e474096cf78f4a34 Mon Sep 17 00:00:00 2001
From: Atsushi Togo <atz.togo@gmail.com>
Date: Sat, 23 Dec 2023 07:58:17 +0900
Subject: [PATCH 05/19] Minor refactoring

---
 phono3py/conductivity/rta.py    |  2 +-
 phono3py/phonon3/interaction.py | 33 ++++++++++++++++++---------------
 2 files changed, 19 insertions(+), 16 deletions(-)

diff --git a/phono3py/conductivity/rta.py b/phono3py/conductivity/rta.py
index 39724685..204d2231 100644
--- a/phono3py/conductivity/rta.py
+++ b/phono3py/conductivity/rta.py
@@ -304,7 +304,7 @@ def _set_gamma_at_sigmas(self, i):
                         k
                     ] = self._collision.get_detailed_imag_self_energy()
 
-    def _set_gamma_at_sigmas_lowmem(self, i, make_r0_average=False):
+    def _set_gamma_at_sigmas_lowmem(self, i):
         """Calculate gamma without storing ph-ph interaction strength.
 
         `svecs` and `multi` below must not be simply replaced by
diff --git a/phono3py/phonon3/interaction.py b/phono3py/phonon3/interaction.py
index 61ee6e07..67cae5b9 100644
--- a/phono3py/phonon3/interaction.py
+++ b/phono3py/phonon3/interaction.py
@@ -34,6 +34,8 @@
 # POSSIBILITY OF SUCH DAMAGE.
 
 import warnings
+from collections.abc import Sequence
+from typing import Literal, Optional, Union
 
 import numpy as np
 from phonopy.harmonic.dynamical_matrix import get_dynamical_matrix
@@ -94,18 +96,18 @@ def __init__(
         primitive: Primitive,
         bz_grid: BZGrid,
         primitive_symmetry: Symmetry,
-        fc3=None,
-        band_indices=None,
-        constant_averaged_interaction=None,
-        frequency_factor_to_THz=VaspToTHz,
-        frequency_scale_factor=None,
-        unit_conversion=None,
-        is_mesh_symmetry=True,
-        symmetrize_fc3q=False,
-        make_r0_average=False,
-        cutoff_frequency=None,
-        lapack_zheev_uplo="L",
-        openmp_per_triplets=None,
+        fc3: Optional[np.ndarray] = None,
+        band_indices: Optional[Union[np.ndarray, Sequence]] = None,
+        constant_averaged_interaction: Optional[float] = None,
+        frequency_factor_to_THz: float = VaspToTHz,
+        frequency_scale_factor: Optional[float] = None,
+        unit_conversion: Optional[float] = None,
+        is_mesh_symmetry: bool = True,
+        symmetrize_fc3q: bool = False,
+        make_r0_average: bool = False,
+        cutoff_frequency: Optional[float] = None,
+        lapack_zheev_uplo: Literal["L", "U"] = "L",
+        openmp_per_triplets: Optional[bool] = None,
     ):
         """Init method."""
         self._primitive = primitive
@@ -174,12 +176,13 @@ def __init__(
             self._multi = multi
         else:
             self._svecs, self._multi = sparse_to_dense_svecs(svecs, multi)
-
         self._masses = np.array(self._primitive.masses, dtype="double")
         self._p2s = np.array(self._primitive.p2s_map, dtype="int_")
         self._s2p = np.array(self._primitive.s2p_map, dtype="int_")
 
-    def run(self, lang="C", g_zero=None):
+    def run(
+        self, lang: Literal["C", "Python"] = "C", g_zero: Optional[np.ndarray] = None
+    ):
         """Run ph-ph interaction calculation."""
         if (self._phonon_done == 0).any():
             self.run_phonon_solver()
@@ -868,7 +871,7 @@ def _set_band_indices(self, band_indices):
         else:
             self._band_indices = np.array(band_indices, dtype="int_")
 
-    def _run_c(self, g_zero, make_r0_average=False):
+    def _run_c(self, g_zero):
         import phono3py._phono3py as phono3c
 
         num_band = len(self._primitive) * 3

From 1e5233d25c89c5c33ab5c93188bf148391b9a6e7 Mon Sep 17 00:00:00 2001
From: Atsushi Togo <atz.togo@gmail.com>
Date: Sat, 23 Dec 2023 10:38:11 +0900
Subject: [PATCH 06/19] Refactoring of real_to_reciprocal

---
 c/real_to_reciprocal.c | 154 ++++++++++++++++-------------------------
 1 file changed, 59 insertions(+), 95 deletions(-)

diff --git a/c/real_to_reciprocal.c b/c/real_to_reciprocal.c
index 64babb83..0f7475ac 100644
--- a/c/real_to_reciprocal.c
+++ b/c/real_to_reciprocal.c
@@ -79,105 +79,76 @@ static void real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
                                const long is_compact_fc3,
                                const AtomTriplets *atom_triplets,
                                const long openmp_at_bands) {
-    long i, j, k, l, m, n, jk, ik, ji;
+    long i, j, k, l, m, n, ijk;
     long num_patom, num_band;
     lapack_complex_double pre_phase_factor, fc3_rec_elem[27], fc3_rec;
 
     num_patom = atom_triplets->multi_dims[1];
     num_band = num_patom * 3;
 
-    for (i = 0; i < num_patom; i++) {
-        pre_phase_factor = get_pre_phase_factor(i, q_vecs, atom_triplets);
 #ifdef _OPENMP
-#pragma omp parallel for private(j, k, l, m, n, fc3_rec_elem, \
-                                     fc3_rec) if (openmp_at_bands)
+#pragma omp parallel for private(i, j, k, l, m, n, fc3_rec_elem, fc3_rec, \
+                                     pre_phase_factor) if (openmp_at_bands)
 #endif
-        for (jk = 0; jk < num_patom * num_patom; jk++) {
-            j = jk / num_patom;
-            k = jk % num_patom;
-            real_to_reciprocal_elements(fc3_rec_elem, q_vecs[1], q_vecs[2], fc3,
+    for (ijk = 0; ijk < num_patom * num_patom * num_patom; ijk++) {
+        i = ijk / (num_patom * num_patom);
+        j = (ijk - (i * num_patom * num_patom)) / num_patom;
+        k = ijk % num_patom;
+        pre_phase_factor = get_pre_phase_factor(i, q_vecs, atom_triplets);
+        real_to_reciprocal_elements(fc3_rec_elem, q_vecs[1], q_vecs[2], fc3,
+                                    is_compact_fc3, atom_triplets, i, j, k);
+        for (l = 0; l < 3; l++) {
+            for (m = 0; m < 3; m++) {
+                for (n = 0; n < 3; n++) {
+                    fc3_rec = phonoc_complex_prod(
+                        fc3_rec_elem[l * 9 + m * 3 + n], pre_phase_factor);
+                    fc3_reciprocal[(i * 3 + l) * num_band * num_band +
+                                   (j * 3 + m) * num_band + k * 3 + n] =
+                        sum_lapack_complex_double(
+                            fc3_reciprocal[(i * 3 + l) * num_band * num_band +
+                                           (j * 3 + m) * num_band + k * 3 + n],
+                            fc3_rec);
+                }
+            }
+        }
+
+        if (atom_triplets->make_r0_average) {
+            real_to_reciprocal_elements(fc3_rec_elem, q_vecs[0], q_vecs[2], fc3,
                                         is_compact_fc3, atom_triplets, i, j, k);
             for (l = 0; l < 3; l++) {
                 for (m = 0; m < 3; m++) {
                     for (n = 0; n < 3; n++) {
+                        // fc3_rec is stored in a way swapping jm <-> il.
                         fc3_rec = phonoc_complex_prod(
                             fc3_rec_elem[l * 9 + m * 3 + n], pre_phase_factor);
-                        fc3_reciprocal[(i * 3 + l) * num_band * num_band +
-                                       (j * 3 + m) * num_band + k * 3 + n] =
+                        fc3_reciprocal[(j * 3 + m) * num_band * num_band +
+                                       (i * 3 + l) * num_band + k * 3 + n] =
                             sum_lapack_complex_double(
-                                fc3_reciprocal[(i * 3 + l) * num_band *
+                                fc3_reciprocal[(j * 3 + m) * num_band *
                                                    num_band +
-                                               (j * 3 + m) * num_band + k * 3 +
+                                               (i * 3 + l) * num_band + k * 3 +
                                                n],
                                 fc3_rec);
                     }
                 }
             }
-        }
-    }
-
-    if (atom_triplets->make_r0_average) {
-        for (j = 0; j < num_patom; j++) {
-            pre_phase_factor = get_pre_phase_factor(j, q_vecs, atom_triplets);
-#ifdef _OPENMP
-#pragma omp parallel for private(i, k, l, m, n, fc3_rec_elem, \
-                                     fc3_rec) if (openmp_at_bands)
-#endif
-            for (ik = 0; ik < num_patom * num_patom; ik++) {
-                i = ik / num_patom;
-                k = ik % num_patom;
-                real_to_reciprocal_elements(fc3_rec_elem, q_vecs[0], q_vecs[2],
-                                            fc3, is_compact_fc3, atom_triplets,
-                                            j, i, k);
-                for (l = 0; l < 3; l++) {
-                    for (m = 0; m < 3; m++) {
-                        for (n = 0; n < 3; n++) {
-                            // fc3_rec is stored in a way swapping m <-> l.
-                            fc3_rec = phonoc_complex_prod(
-                                fc3_rec_elem[m * 9 + l * 3 + n],
-                                pre_phase_factor);
-                            fc3_reciprocal[(i * 3 + l) * num_band * num_band +
-                                           (j * 3 + m) * num_band + k * 3 + n] =
-                                sum_lapack_complex_double(
-                                    fc3_reciprocal[(i * 3 + l) * num_band *
-                                                       num_band +
-                                                   (j * 3 + m) * num_band +
-                                                   k * 3 + n],
-                                    fc3_rec);
-                        }
-                    }
-                }
-            }
-        }
 
-        for (k = 0; k < num_patom; k++) {
-            pre_phase_factor = get_pre_phase_factor(k, q_vecs, atom_triplets);
-#ifdef _OPENMP
-#pragma omp parallel for private(j, i, l, m, n, fc3_rec_elem, \
-                                     fc3_rec) if (openmp_at_bands)
-#endif
-            for (ji = 0; ji < num_patom * num_patom; ji++) {
-                j = ji / num_patom;
-                i = ji % num_patom;
-                real_to_reciprocal_elements(fc3_rec_elem, q_vecs[1], q_vecs[0],
-                                            fc3, is_compact_fc3, atom_triplets,
-                                            k, j, i);
-                for (l = 0; l < 3; l++) {
-                    for (m = 0; m < 3; m++) {
-                        for (n = 0; n < 3; n++) {
-                            // fc3_rec is stored in a way swapping n <-> l.
-                            fc3_rec = phonoc_complex_prod(
-                                fc3_rec_elem[n * 9 + m * 3 + l],
-                                pre_phase_factor);
-                            fc3_reciprocal[(i * 3 + l) * num_band * num_band +
-                                           (j * 3 + m) * num_band + k * 3 + n] =
-                                sum_lapack_complex_double(
-                                    fc3_reciprocal[(i * 3 + l) * num_band *
-                                                       num_band +
-                                                   (j * 3 + m) * num_band +
-                                                   k * 3 + n],
-                                    fc3_rec);
-                        }
+            real_to_reciprocal_elements(fc3_rec_elem, q_vecs[1], q_vecs[0], fc3,
+                                        is_compact_fc3, atom_triplets, i, j, k);
+            for (l = 0; l < 3; l++) {
+                for (m = 0; m < 3; m++) {
+                    for (n = 0; n < 3; n++) {
+                        // fc3_rec is stored in a way swapping kn <-> il.
+                        fc3_rec = phonoc_complex_prod(
+                            fc3_rec_elem[l * 9 + m * 3 + n], pre_phase_factor);
+                        fc3_reciprocal[(k * 3 + n) * num_band * num_band +
+                                       (j * 3 + m) * num_band + i * 3 + l] =
+                            sum_lapack_complex_double(
+                                fc3_reciprocal[(k * 3 + n) * num_band *
+                                                   num_band +
+                                               (j * 3 + m) * num_band + i * 3 +
+                                               l],
+                                fc3_rec);
                     }
                 }
             }
@@ -244,32 +215,25 @@ static void real_to_reciprocal_elements(lapack_complex_double *fc3_rec_elem,
     }
 }
 
+// This function has no need to think about phase 2pi
 static lapack_complex_double get_pre_phase_factor(
     const long i_patom, const double q_vecs[3][3],
     const AtomTriplets *atom_triplets) {
     long i, j, svecs_adrs;
-    double pre_phase, sum_real, sum_imag;
+    double pre_phase;
     lapack_complex_double pre_phase_factor;
 
     svecs_adrs = atom_triplets->p2s_map[i_patom] * atom_triplets->multi_dims[1];
-    sum_real = 0;
-    sum_imag = 0;
-    for (i = 0; i < atom_triplets->multiplicity[svecs_adrs][0]; i++) {
-        pre_phase = 0;
-        for (j = 0; j < 3; j++) {
-            pre_phase +=
-                atom_triplets
-                    ->svecs[atom_triplets->multiplicity[svecs_adrs][1] + i][j] *
-                (q_vecs[0][j] + q_vecs[1][j] + q_vecs[2][j]);
-        }
-        pre_phase *= M_2PI;
-        sum_real += cos(pre_phase);
-        sum_imag += sin(pre_phase);
+    pre_phase = 0;
+    for (j = 0; j < 3; j++) {
+        pre_phase +=
+            atom_triplets
+                ->svecs[atom_triplets->multiplicity[svecs_adrs][1]][j] *
+            (q_vecs[0][j] + q_vecs[1][j] + q_vecs[2][j]);
     }
-
-    sum_real /= atom_triplets->multiplicity[svecs_adrs][0];
-    sum_imag /= atom_triplets->multiplicity[svecs_adrs][0];
-    pre_phase_factor = lapack_make_complex_double(sum_real, sum_imag);
+    pre_phase *= M_2PI;
+    pre_phase_factor =
+        lapack_make_complex_double(cos(pre_phase), sin(pre_phase));
     return pre_phase_factor;
 }
 

From e4ede39edd5482584f792d62888d0e39b840f49d Mon Sep 17 00:00:00 2001
From: Atsushi Togo <atz.togo@gmail.com>
Date: Sat, 23 Dec 2023 19:07:21 +0900
Subject: [PATCH 07/19] Write comments on functions in real_to_reciprocal

---
 c/real_to_reciprocal.c          | 10 +++++++++-
 phono3py/cui/phono3py_script.py |  2 +-
 2 files changed, 10 insertions(+), 2 deletions(-)

diff --git a/c/real_to_reciprocal.c b/c/real_to_reciprocal.c
index 0f7475ac..73fc4a6a 100644
--- a/c/real_to_reciprocal.c
+++ b/c/real_to_reciprocal.c
@@ -74,6 +74,12 @@ void r2r_real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
                        atom_triplets, openmp_at_bands);
 }
 
+// Summations are performed with respect to three different lattice reference
+// point for the index of real space fc3 when make_r0_average=True. For cubic
+// case, these three are roughly equivalent but small difference comes from the
+// q-points in triplets used for summation implemented in
+// real_to_reciprocal_elements().
+// --sym-fc3q makes them almost equivalent.
 static void real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
                                const double q_vecs[3][3], const double *fc3,
                                const long is_compact_fc3,
@@ -95,6 +101,7 @@ static void real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
         j = (ijk - (i * num_patom * num_patom)) / num_patom;
         k = ijk % num_patom;
         pre_phase_factor = get_pre_phase_factor(i, q_vecs, atom_triplets);
+
         real_to_reciprocal_elements(fc3_rec_elem, q_vecs[1], q_vecs[2], fc3,
                                     is_compact_fc3, atom_triplets, i, j, k);
         for (l = 0; l < 3; l++) {
@@ -215,7 +222,8 @@ static void real_to_reciprocal_elements(lapack_complex_double *fc3_rec_elem,
     }
 }
 
-// This function has no need to think about phase 2pi
+// This function doesn't need to think about position +
+// lattice-translation because q+q'+q''=G.
 static lapack_complex_double get_pre_phase_factor(
     const long i_patom, const double q_vecs[3][3],
     const AtomTriplets *atom_triplets) {
diff --git a/phono3py/cui/phono3py_script.py b/phono3py/cui/phono3py_script.py
index 4760fd04..9a73bb60 100644
--- a/phono3py/cui/phono3py_script.py
+++ b/phono3py/cui/phono3py_script.py
@@ -1446,7 +1446,7 @@ def main(**argparse_control):
             is_reducible_collision_matrix=settings.is_reducible_collision_matrix,  # noqa E501
             is_kappa_star=settings.is_kappa_star,
             gv_delta_q=settings.group_velocity_delta_q,
-            is_full_pp=settings.is_full_pp,
+            is_full_pp=(settings.is_full_pp or settings.is_symmetrize_fc3_q),
             pinv_cutoff=settings.pinv_cutoff,
             pinv_solver=settings.pinv_solver,
             pinv_method=settings.pinv_method,

From 49c7be6d37bd3278a54dd504528bd94bf24f02e6 Mon Sep 17 00:00:00 2001
From: Atsushi Togo <atz.togo@gmail.com>
Date: Sun, 24 Dec 2023 11:49:39 +0900
Subject: [PATCH 08/19] Implemented shortest three atom distance measure

---
 phono3py/api_phono3py.py         | 10 +++--
 phono3py/phonon3/interaction.py  | 45 +++++++++++++++++++++++
 test/phonon3/test_interaction.py | 63 ++++++++++++++++++++++++++------
 3 files changed, 104 insertions(+), 14 deletions(-)

diff --git a/phono3py/api_phono3py.py b/phono3py/api_phono3py.py
index 210cadd3..221445a4 100644
--- a/phono3py/api_phono3py.py
+++ b/phono3py/api_phono3py.py
@@ -34,7 +34,8 @@
 # POSSIBILITY OF SUCH DAMAGE.
 
 import warnings
-from typing import Optional
+from collections.abc import Sequence
+from typing import Optional, Union
 
 import numpy as np
 from phonopy.exception import ForceCalculatorRequiredError
@@ -1041,7 +1042,7 @@ def mesh_numbers(self):
             return self._bz_grid.D_diag
 
     @mesh_numbers.setter
-    def mesh_numbers(self, mesh_numbers):
+    def mesh_numbers(self, mesh_numbers: Union[int, float, Sequence, np.ndarray]):
         self._set_mesh_numbers(mesh_numbers)
 
     @property
@@ -2555,7 +2556,10 @@ def _determine_primitive_matrix(self, primitive_matrix):
         else:
             return pmat
 
-    def _set_mesh_numbers(self, mesh):
+    def _set_mesh_numbers(
+        self,
+        mesh: Union[int, float, Sequence, np.ndarray],
+    ):
         # initialization related to mesh
         self._interaction = None
 
diff --git a/phono3py/phonon3/interaction.py b/phono3py/phonon3/interaction.py
index 67cae5b9..9579e99b 100644
--- a/phono3py/phonon3/interaction.py
+++ b/phono3py/phonon3/interaction.py
@@ -179,6 +179,11 @@ def __init__(
         self._masses = np.array(self._primitive.masses, dtype="double")
         self._p2s = np.array(self._primitive.p2s_map, dtype="int_")
         self._s2p = np.array(self._primitive.s2p_map, dtype="int_")
+        n_satom, n_patom, _ = self._multi.shape
+        self._all_shortest = np.zeros(
+            (n_patom, n_satom, n_satom), dtype="byte", order="C"
+        )
+        self._get_all_shortest()
 
     def run(
         self, lang: Literal["C", "Python"] = "C", g_zero: Optional[np.ndarray] = None
@@ -987,6 +992,46 @@ def _allocate_phonon(self):
         self._eigenvectors_at_gamma = self._eigenvectors[gp_Gamma].copy()
         self._phonon_done[gp_Gamma] = 0
 
+    def _get_all_shortest(self):
+        """Return array indicating distances among three atoms are all shortest.
+
+        multi.shape = (n_satom, n_patom)
+        svecs : distance with respect to primitive cell basis
+        perms.shape = (n_pure_trans, n_satom)
+
+        """
+        svecs = self._svecs
+        multi = self._multi
+        n_satom, n_patom, _ = multi.shape
+        perms = self._primitive.atomic_permutations
+        s2pp_map = [self._primitive.p2p_map[i] for i in self._s2p]
+        lattice = self._primitive.cell
+
+        for i_patom in range(n_patom):
+            for j_atom in range(n_satom):
+                j_patom = s2pp_map[j_atom]
+                i_perm = np.where(perms[:, j_atom] == self._p2s[j_patom])[0][0]
+                for k_atom in range(n_satom):
+                    initial_vec = (
+                        svecs[multi[k_atom, i_patom, 1]]
+                        - svecs[multi[j_atom, i_patom, 1]]
+                    )
+                    d_jk_shortest = np.linalg.norm(initial_vec @ lattice)
+                    for j_m, k_m in np.ndindex(
+                        (multi[j_atom, i_patom, 0], multi[k_atom, i_patom, 0])
+                    ):
+                        vec_ij = svecs[multi[j_atom, i_patom, 1] + j_m]
+                        vec_ik = svecs[multi[k_atom, i_patom, 1] + k_m]
+                        d_jk_attempt = np.linalg.norm((vec_ik - vec_ij) @ lattice)
+                        if d_jk_attempt < d_jk_shortest:
+                            d_jk_shortest = d_jk_attempt
+                    k_atom_mapped = perms[i_perm, k_atom]
+                    d_jk_mapped = np.linalg.norm(
+                        svecs[multi[k_atom_mapped, j_patom, 1]] @ lattice
+                    )
+                    if abs(d_jk_mapped - d_jk_shortest) < self._symprec:
+                        self._all_shortest[i_patom, j_atom, k_atom] = 1
+
 
 def all_bands_exist(interaction: Interaction):
     """Return if all bands are selected or not."""
diff --git a/test/phonon3/test_interaction.py b/test/phonon3/test_interaction.py
index 7a74ab5b..22f61b26 100644
--- a/test/phonon3/test_interaction.py
+++ b/test/phonon3/test_interaction.py
@@ -1,6 +1,12 @@
 """Test Interaction class."""
+from __future__ import annotations
+
+from collections.abc import Sequence
+from typing import Literal, Optional, Union
+
 import numpy as np
 import pytest
+from phonopy.structure.cells import get_smallest_vectors
 
 from phono3py import Phono3py
 from phono3py.phonon3.interaction import Interaction
@@ -153,8 +159,8 @@
 ]
 
 
-@pytest.mark.parametrize("lang", ["C", "Py"])
-def test_interaction_RTA_si(si_pbesol, lang):
+@pytest.mark.parametrize("lang", ["C", "Python"])
+def test_interaction_RTA_si(si_pbesol: Phono3py, lang: Literal["C", "Python"]):
     """Test interaction_strength of Si."""
     itr = _get_irt(si_pbesol, [4, 4, 4])
     itr.set_grid_point(1)
@@ -166,7 +172,7 @@ def test_interaction_RTA_si(si_pbesol, lang):
     )
 
 
-def test_interaction_RTA_AlN(aln_lda):
+def test_interaction_RTA_AlN(aln_lda: Phono3py):
     """Test interaction_strength of AlN."""
     itr = _get_irt(aln_lda, [7, 7, 7])
     itr.set_grid_point(1)
@@ -177,7 +183,7 @@ def test_interaction_RTA_AlN(aln_lda):
     )
 
 
-def test_interaction_RTA_AlN_r0_ave(aln_lda):
+def test_interaction_RTA_AlN_r0_ave(aln_lda: Phono3py):
     """Test interaction_strength of AlN."""
     itr = _get_irt(aln_lda, [7, 7, 7], make_r0_average=True)
     itr.set_grid_point(1)
@@ -271,7 +277,7 @@ def test_interaction_run_phonon_solver_at_gamma_NaCl(nacl_pbe: Phono3py):
     )
 
 
-def test_phonon_solver_expand_RTA_si(si_pbesol):
+def test_phonon_solver_expand_RTA_si(si_pbesol: Phono3py):
     """Test phonon solver with eigenvector rotation of Si.
 
     Eigenvectors can be different but frequencies must be almost the same.
@@ -286,19 +292,54 @@ def test_phonon_solver_expand_RTA_si(si_pbesol):
     np.testing.assert_allclose(freqs, freqs_expanded, rtol=0, atol=1e-6)
 
 
+def test_get_all_shortest(aln_lda: Phono3py):
+    """Test Interaction._get_all_shortest."""
+    ph3 = aln_lda
+    ph3.mesh_numbers = 30
+    itr = Interaction(
+        ph3.primitive,
+        ph3.grid,
+        ph3.primitive_symmetry,
+        cutoff_frequency=1e-5,
+    )
+    s_svecs, s_multi = get_smallest_vectors(
+        ph3.supercell.cell,
+        ph3.supercell.scaled_positions,
+        ph3.supercell.scaled_positions,
+        store_dense_svecs=True,
+    )
+    s_lattice = ph3.supercell.cell
+    p_lattice = itr.primitive.cell
+    shortests = itr._all_shortest
+    svecs, multi, _, _, _ = itr.get_primitive_and_supercell_correspondence()
+    n_satom, n_patom, _ = multi.shape
+    for i, j, k in np.ndindex((n_patom, n_satom, n_satom)):
+        d_jk_shortest = np.linalg.norm(s_svecs[s_multi[j, k, 1]] @ s_lattice)
+        is_found = 0
+        for m_j, m_k in np.ndindex((multi[j, i, 0], multi[k, i, 0])):
+            vec_ij = svecs[multi[j, i, 1] + m_j]
+            vec_ik = svecs[multi[k, i, 1] + m_k]
+            vec_jk = vec_ik - vec_ij
+            d_jk = np.linalg.norm(vec_jk @ p_lattice)
+            if abs(d_jk - d_jk_shortest) < ph3.symmetry.tolerance:
+                is_found = 1
+                break
+        assert shortests[i, j, k] == is_found
+
+
 def _get_irt(
     ph3: Phono3py,
-    mesh,
-    nac_params=None,
-    solve_dynamical_matrices=True,
-    make_r0_average=False,
+    mesh: Union[int, float, Sequence, np.ndarray],
+    nac_params: Optional[dict] = None,
+    solve_dynamical_matrices: bool = True,
+    make_r0_average: bool = False,
 ):
     ph3.mesh_numbers = mesh
     itr = Interaction(
         ph3.primitive,
         ph3.grid,
         ph3.primitive_symmetry,
-        ph3.fc3,
+        fc3=ph3.fc3,
         make_r0_average=make_r0_average,
         cutoff_frequency=1e-4,
     )
@@ -320,7 +361,7 @@ def _get_irt(
     return itr
 
 
-def _show(itr):
+def _show(itr: Interaction):
     itr_vals = itr.interaction_strength.sum(axis=(1, 2, 3))
     for i, v in enumerate(itr_vals):
         print("%e, " % v, end="")

From c763d117c8262f9d7aa2822dd1cc511e34065e9d Mon Sep 17 00:00:00 2001
From: Atsushi Togo <atz.togo@gmail.com>
Date: Sun, 24 Dec 2023 19:09:33 +0900
Subject: [PATCH 09/19] fc3 transform with r0-average and all-shortest atom
 triplets

---
 c/_phono3py.c                            |  28 +++--
 c/phono3py.c                             |  13 ++-
 c/phono3py.h                             |  11 +-
 c/real_to_reciprocal.c                   |  48 ++++++--
 c/real_to_reciprocal.h                   |   1 +
 phono3py/conductivity/direct_solution.py |   4 +-
 phono3py/conductivity/rta.py             |  14 +--
 phono3py/phonon3/interaction.py          | 143 +++++++++++++++--------
 8 files changed, 174 insertions(+), 88 deletions(-)

diff --git a/c/_phono3py.c b/c/_phono3py.c
index 33f396fc..e0d5d445 100644
--- a/c/_phono3py.c
+++ b/c/_phono3py.c
@@ -275,6 +275,7 @@ static PyObject *py_get_interaction(PyObject *self, PyObject *args) {
     PyArrayObject *py_p2s_map;
     PyArrayObject *py_s2p_map;
     PyArrayObject *py_band_indices;
+    PyArrayObject *py_all_shortest;
     double cutoff_frequency;
     long symmetrize_fc3_q;
     long make_r0_average;
@@ -293,6 +294,7 @@ static PyObject *py_get_interaction(PyObject *self, PyObject *args) {
     double(*svecs)[3];
     long(*multi)[2];
     double *masses;
+    char *all_shortest;
     long *p2s;
     long *s2p;
     long *band_indices;
@@ -300,12 +302,12 @@ static PyObject *py_get_interaction(PyObject *self, PyObject *args) {
     long i;
     long is_compact_fc3;
 
-    if (!PyArg_ParseTuple(args, "OOOOOOOOOOOOOOOlldl", &py_fc3_normal_squared,
+    if (!PyArg_ParseTuple(args, "OOOOOOOOOOOOOOOllOdl", &py_fc3_normal_squared,
                           &py_g_zero, &py_frequencies, &py_eigenvectors,
                           &py_triplets, &py_bz_grid_addresses, &py_D_diag,
                           &py_Q, &py_fc3, &py_svecs, &py_multi, &py_masses,
                           &py_p2s_map, &py_s2p_map, &py_band_indices,
-                          &symmetrize_fc3_q, &make_r0_average,
+                          &symmetrize_fc3_q, &make_r0_average, &py_all_shortest,
                           &cutoff_frequency, &openmp_per_triplets)) {
         return NULL;
     }
@@ -336,12 +338,13 @@ static PyObject *py_get_interaction(PyObject *self, PyObject *args) {
     p2s = (long *)PyArray_DATA(py_p2s_map);
     s2p = (long *)PyArray_DATA(py_s2p_map);
     band_indices = (long *)PyArray_DATA(py_band_indices);
+    all_shortest = (char *)PyArray_DATA(py_all_shortest);
 
     ph3py_get_interaction(fc3_normal_squared, g_zero, freqs, eigvecs, triplets,
                           num_triplets, bz_grid_addresses, D_diag, Q, fc3,
                           is_compact_fc3, svecs, multi_dims, multi, masses, p2s,
                           s2p, band_indices, symmetrize_fc3_q, make_r0_average,
-                          cutoff_frequency, openmp_per_triplets);
+                          all_shortest, cutoff_frequency, openmp_per_triplets);
 
     free(fc3_normal_squared);
     fc3_normal_squared = NULL;
@@ -370,6 +373,7 @@ static PyObject *py_get_pp_collision(PyObject *self, PyObject *args) {
     PyArrayObject *py_s2p_map;
     PyArrayObject *py_band_indices;
     PyArrayObject *py_temperatures;
+    PyArrayObject *py_all_shortest;
     double cutoff_frequency;
     long is_NU;
     long symmetrize_fc3_q;
@@ -396,18 +400,19 @@ static PyObject *py_get_pp_collision(PyObject *self, PyObject *args) {
     long *s2p;
     Larray *band_indices;
     Darray *temperatures;
+    char *all_shortest;
     long multi_dims[2];
     long i;
     long is_compact_fc3;
 
     if (!PyArg_ParseTuple(
-            args, "OOOOOOOOlOOOOOOOOOOllldl", &py_gamma,
+            args, "OOOOOOOOlOOOOOOOOOOlllOdl", &py_gamma,
             &py_relative_grid_address, &py_frequencies, &py_eigenvectors,
             &py_triplets, &py_triplet_weights, &py_bz_grid_addresses,
             &py_bz_map, &bz_grid_type, &py_D_diag, &py_Q, &py_fc3, &py_svecs,
             &py_multi, &py_masses, &py_p2s_map, &py_s2p_map, &py_band_indices,
             &py_temperatures, &is_NU, &symmetrize_fc3_q, &make_r0_average,
-            &cutoff_frequency, &openmp_per_triplets)) {
+            &py_all_shortest, &cutoff_frequency, &openmp_per_triplets)) {
         return NULL;
     }
 
@@ -439,13 +444,14 @@ static PyObject *py_get_pp_collision(PyObject *self, PyObject *args) {
     s2p = (long *)PyArray_DATA(py_s2p_map);
     band_indices = convert_to_larray(py_band_indices);
     temperatures = convert_to_darray(py_temperatures);
+    all_shortest = (char *)PyArray_DATA(py_all_shortest);
 
     ph3py_get_pp_collision(
         gamma, relative_grid_address, frequencies, eigenvectors, triplets,
         num_triplets, triplet_weights, bz_grid_addresses, bz_map, bz_grid_type,
         D_diag, Q, fc3, is_compact_fc3, svecs, multi_dims, multi, masses, p2s,
         s2p, band_indices, temperatures, is_NU, symmetrize_fc3_q,
-        make_r0_average, cutoff_frequency, openmp_per_triplets);
+        make_r0_average, all_shortest, cutoff_frequency, openmp_per_triplets);
 
     free(band_indices);
     band_indices = NULL;
@@ -473,6 +479,7 @@ static PyObject *py_get_pp_collision_with_sigma(PyObject *self,
     PyArrayObject *py_s2p_map;
     PyArrayObject *py_band_indices;
     PyArrayObject *py_temperatures;
+    PyArrayObject *py_all_shortest;
     long is_NU;
     long symmetrize_fc3_q;
     double sigma;
@@ -498,17 +505,19 @@ static PyObject *py_get_pp_collision_with_sigma(PyObject *self,
     long *s2p;
     Larray *band_indices;
     Darray *temperatures;
+    char *all_shortest;
     long multi_dims[2];
     long i;
     long is_compact_fc3;
 
     if (!PyArg_ParseTuple(
-            args, "OddOOOOOOOOOOOOOOOllldl", &py_gamma, &sigma, &sigma_cutoff,
+            args, "OddOOOOOOOOOOOOOOOlllOdl", &py_gamma, &sigma, &sigma_cutoff,
             &py_frequencies, &py_eigenvectors, &py_triplets,
             &py_triplet_weights, &py_bz_grid_addresses, &py_D_diag, &py_Q,
             &py_fc3, &py_svecs, &py_multi, &py_masses, &py_p2s_map, &py_s2p_map,
             &py_band_indices, &py_temperatures, &is_NU, &symmetrize_fc3_q,
-            &make_r0_average, &cutoff_frequency, &openmp_per_triplets)) {
+            &make_r0_average, &py_all_shortest, &cutoff_frequency,
+            &openmp_per_triplets)) {
         return NULL;
     }
 
@@ -537,13 +546,14 @@ static PyObject *py_get_pp_collision_with_sigma(PyObject *self,
     s2p = (long *)PyArray_DATA(py_s2p_map);
     band_indices = convert_to_larray(py_band_indices);
     temperatures = convert_to_darray(py_temperatures);
+    all_shortest = (char *)PyArray_DATA(py_all_shortest);
 
     ph3py_get_pp_collision_with_sigma(
         gamma, sigma, sigma_cutoff, frequencies, eigenvectors, triplets,
         num_triplets, triplet_weights, bz_grid_addresses, D_diag, Q, fc3,
         is_compact_fc3, svecs, multi_dims, multi, masses, p2s, s2p,
         band_indices, temperatures, is_NU, symmetrize_fc3_q, make_r0_average,
-        cutoff_frequency, openmp_per_triplets);
+        all_shortest, cutoff_frequency, openmp_per_triplets);
 
     free(band_indices);
     band_indices = NULL;
diff --git a/c/phono3py.c b/c/phono3py.c
index 06deca27..133fd646 100644
--- a/c/phono3py.c
+++ b/c/phono3py.c
@@ -67,8 +67,8 @@ long ph3py_get_interaction(
     const long multi_dims[2], const long (*multiplicity)[2],
     const double *masses, const long *p2s_map, const long *s2p_map,
     const long *band_indices, const long symmetrize_fc3_q,
-    const long make_r0_average, const double cutoff_frequency,
-    const long openmp_per_triplets) {
+    const long make_r0_average, const char *all_shortest,
+    const double cutoff_frequency, const long openmp_per_triplets) {
     ConstBZGrid *bzgrid;
     AtomTriplets *atom_triplets;
     long i, j;
@@ -100,6 +100,7 @@ long ph3py_get_interaction(
     atom_triplets->p2s_map = p2s_map;
     atom_triplets->s2p_map = s2p_map;
     atom_triplets->make_r0_average = make_r0_average;
+    atom_triplets->all_shortest = all_shortest;
 
     itr_get_interaction(fc3_normal_squared, g_zero, frequencies,
                         (lapack_complex_double *)eigenvectors, triplets,
@@ -129,7 +130,8 @@ long ph3py_get_pp_collision(
     const double *masses, const long *p2s_map, const long *s2p_map,
     const Larray *band_indices, const Darray *temperatures, const long is_NU,
     const long symmetrize_fc3_q, const long make_r0_average,
-    const double cutoff_frequency, const long openmp_per_triplets) {
+    const char *all_shortest, const double cutoff_frequency,
+    const long openmp_per_triplets) {
     ConstBZGrid *bzgrid;
     AtomTriplets *atom_triplets;
     long i, j;
@@ -163,6 +165,7 @@ long ph3py_get_pp_collision(
     atom_triplets->p2s_map = p2s_map;
     atom_triplets->s2p_map = s2p_map;
     atom_triplets->make_r0_average = make_r0_average;
+    atom_triplets->all_shortest = all_shortest;
 
     ppc_get_pp_collision(imag_self_energy, relative_grid_address, frequencies,
                          (lapack_complex_double *)eigenvectors, triplets,
@@ -191,7 +194,8 @@ long ph3py_get_pp_collision_with_sigma(
     const double *masses, const long *p2s_map, const long *s2p_map,
     const Larray *band_indices, const Darray *temperatures, const long is_NU,
     const long symmetrize_fc3_q, const long make_r0_average,
-    const double cutoff_frequency, const long openmp_per_triplets) {
+    const char *all_shortest, const double cutoff_frequency,
+    const long openmp_per_triplets) {
     ConstBZGrid *bzgrid;
     AtomTriplets *atom_triplets;
     long i, j;
@@ -223,6 +227,7 @@ long ph3py_get_pp_collision_with_sigma(
     atom_triplets->p2s_map = p2s_map;
     atom_triplets->s2p_map = s2p_map;
     atom_triplets->make_r0_average = make_r0_average;
+    atom_triplets->all_shortest = all_shortest;
 
     ppc_get_pp_collision_with_sigma(
         imag_self_energy, sigma, sigma_cutoff, frequencies,
diff --git a/c/phono3py.h b/c/phono3py.h
index 8c611543..febbd367 100644
--- a/c/phono3py.h
+++ b/c/phono3py.h
@@ -51,7 +51,8 @@ long ph3py_get_interaction(
     const long multi_dims[2], const long (*multi)[2], const double *masses,
     const long *p2s_map, const long *s2p_map, const long *band_indices,
     const long symmetrize_fc3_q, const long make_r0_average,
-    const double cutoff_frequency, const long openmp_per_triplets);
+    const char *all_shortest, const double cutoff_frequency,
+    const long openmp_per_triplets);
 long ph3py_get_pp_collision(
     double *imag_self_energy,
     const long relative_grid_address[24][4][3], /* thm */
@@ -64,8 +65,8 @@ long ph3py_get_pp_collision(
     const long multi_dims[2], const long (*multi)[2], const double *masses,
     const long *p2s_map, const long *s2p_map, const Larray *band_indices,
     const Darray *temperatures, const long is_NU, const long symmetrize_fc3_q,
-    const long make_r0_average, const double cutoff_frequency,
-    const long openmp_per_triplets);
+    const long make_r0_average, const char *all_shortest,
+    const double cutoff_frequency, const long openmp_per_triplets);
 long ph3py_get_pp_collision_with_sigma(
     double *imag_self_energy, const double sigma, const double sigma_cutoff,
     const double *frequencies, const _lapack_complex_double *eigenvectors,
@@ -76,8 +77,8 @@ long ph3py_get_pp_collision_with_sigma(
     const long multi_dims[2], const long (*multi)[2], const double *masses,
     const long *p2s_map, const long *s2p_map, const Larray *band_indices,
     const Darray *temperatures, const long is_NU, const long symmetrize_fc3_q,
-    const long make_r0_average, const double cutoff_frequency,
-    const long openmp_per_triplets);
+    const long make_r0_average, const char *all_shortest,
+    const double cutoff_frequency, const long openmp_per_triplets);
 void ph3py_get_imag_self_energy_at_bands_with_g(
     double *imag_self_energy, const Darray *fc3_normal_squared,
     const double *frequencies, const long (*triplets)[3],
diff --git a/c/real_to_reciprocal.c b/c/real_to_reciprocal.c
index 73fc4a6a..90a75f33 100644
--- a/c/real_to_reciprocal.c
+++ b/c/real_to_reciprocal.c
@@ -54,7 +54,7 @@ static void real_to_reciprocal_elements(lapack_complex_double *fc3_rec_elem,
                                         const long is_compact_fc3,
                                         const AtomTriplets *atom_triplets,
                                         const long pi0, const long pi1,
-                                        const long pi2);
+                                        const long pi2, const long leg_index);
 static lapack_complex_double get_phase_factor(const double q[3],
                                               const double (*svecs)[3],
                                               const long multi[2]);
@@ -100,10 +100,12 @@ static void real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
         i = ijk / (num_patom * num_patom);
         j = (ijk - (i * num_patom * num_patom)) / num_patom;
         k = ijk % num_patom;
+
         pre_phase_factor = get_pre_phase_factor(i, q_vecs, atom_triplets);
 
         real_to_reciprocal_elements(fc3_rec_elem, q_vecs[1], q_vecs[2], fc3,
-                                    is_compact_fc3, atom_triplets, i, j, k);
+                                    is_compact_fc3, atom_triplets, i, j, k,
+                                    atom_triplets->make_r0_average);
         for (l = 0; l < 3; l++) {
             for (m = 0; m < 3; m++) {
                 for (n = 0; n < 3; n++) {
@@ -121,7 +123,8 @@ static void real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
 
         if (atom_triplets->make_r0_average) {
             real_to_reciprocal_elements(fc3_rec_elem, q_vecs[0], q_vecs[2], fc3,
-                                        is_compact_fc3, atom_triplets, i, j, k);
+                                        is_compact_fc3, atom_triplets, i, j, k,
+                                        2);
             for (l = 0; l < 3; l++) {
                 for (m = 0; m < 3; m++) {
                     for (n = 0; n < 3; n++) {
@@ -141,7 +144,8 @@ static void real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
             }
 
             real_to_reciprocal_elements(fc3_rec_elem, q_vecs[1], q_vecs[0], fc3,
-                                        is_compact_fc3, atom_triplets, i, j, k);
+                                        is_compact_fc3, atom_triplets, i, j, k,
+                                        3);
             for (l = 0; l < 3; l++) {
                 for (m = 0; m < 3; m++) {
                     for (n = 0; n < 3; n++) {
@@ -169,7 +173,7 @@ static void real_to_reciprocal_elements(lapack_complex_double *fc3_rec_elem,
                                         const long is_compact_fc3,
                                         const AtomTriplets *atom_triplets,
                                         const long pi0, const long pi1,
-                                        const long pi2) {
+                                        const long pi2, const long leg_index) {
     long i, j, k, l;
     long num_satom, adrs_shift, adrs_vec1, adrs_vec2;
     lapack_complex_double phase_factor, phase_factor1, phase_factor2;
@@ -200,6 +204,12 @@ static void real_to_reciprocal_elements(lapack_complex_double *fc3_rec_elem,
             if (atom_triplets->s2p_map[k] != atom_triplets->p2s_map[pi2]) {
                 continue;
             }
+            if (leg_index > 1) {
+                if (atom_triplets->all_shortest[pi0 * num_satom * num_satom +
+                                                j * num_satom + k]) {
+                    continue;
+                }
+            }
             adrs_vec2 = k * atom_triplets->multi_dims[1] + pi0;
             phase_factor2 =
                 get_phase_factor(q2, atom_triplets->svecs,
@@ -207,11 +217,27 @@ static void real_to_reciprocal_elements(lapack_complex_double *fc3_rec_elem,
             adrs_shift =
                 i * 27 * num_satom * num_satom + j * 27 * num_satom + k * 27;
             phase_factor = phonoc_complex_prod(phase_factor1, phase_factor2);
-            for (l = 0; l < 27; l++) {
-                fc3_rec_real[l] += lapack_complex_double_real(phase_factor) *
-                                   fc3[adrs_shift + l];
-                fc3_rec_imag[l] += lapack_complex_double_imag(phase_factor) *
-                                   fc3[adrs_shift + l];
+
+            if ((leg_index == 1) &&
+                (atom_triplets->all_shortest[pi0 * num_satom * num_satom +
+                                             j * num_satom + k])) {
+                for (l = 0; l < 27; l++) {
+                    fc3_rec_real[l] +=
+                        lapack_complex_double_real(phase_factor) *
+                        fc3[adrs_shift + l] * 3;
+                    fc3_rec_imag[l] +=
+                        lapack_complex_double_imag(phase_factor) *
+                        fc3[adrs_shift + l] * 3;
+                }
+            } else {
+                for (l = 0; l < 27; l++) {
+                    fc3_rec_real[l] +=
+                        lapack_complex_double_real(phase_factor) *
+                        fc3[adrs_shift + l];
+                    fc3_rec_imag[l] +=
+                        lapack_complex_double_imag(phase_factor) *
+                        fc3[adrs_shift + l];
+                }
             }
         }
     }
@@ -227,7 +253,7 @@ static void real_to_reciprocal_elements(lapack_complex_double *fc3_rec_elem,
 static lapack_complex_double get_pre_phase_factor(
     const long i_patom, const double q_vecs[3][3],
     const AtomTriplets *atom_triplets) {
-    long i, j, svecs_adrs;
+    long j, svecs_adrs;
     double pre_phase;
     lapack_complex_double pre_phase_factor;
 
diff --git a/c/real_to_reciprocal.h b/c/real_to_reciprocal.h
index 721cbbdf..d8bef345 100644
--- a/c/real_to_reciprocal.h
+++ b/c/real_to_reciprocal.h
@@ -45,6 +45,7 @@ typedef struct {
     const long *p2s_map;
     const long *s2p_map;
     long make_r0_average;
+    const char *all_shortest;
 } AtomTriplets;
 
 void r2r_real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
diff --git a/phono3py/conductivity/direct_solution.py b/phono3py/conductivity/direct_solution.py
index 02544964..132a4fd6 100644
--- a/phono3py/conductivity/direct_solution.py
+++ b/phono3py/conductivity/direct_solution.py
@@ -504,9 +504,7 @@ def _set_collision_matrix_at_sigmas(self, i_gp):
                 self._collision.run_interaction(is_full_pp=self._is_full_pp)
 
             if self._is_full_pp and j == 0:
-                self._averaged_pp_interaction[
-                    i_gp
-                ] = self._pp.get_averaged_interaction()
+                self._averaged_pp_interaction[i_gp] = self._pp.averaged_interaction
 
             for k, t in enumerate(self._temperatures):
                 self._collision.temperature = t
diff --git a/phono3py/conductivity/rta.py b/phono3py/conductivity/rta.py
index 204d2231..be3fd1f0 100644
--- a/phono3py/conductivity/rta.py
+++ b/phono3py/conductivity/rta.py
@@ -115,7 +115,7 @@ def __init__(
             log_level=log_level,
         )
 
-        self._use_const_ave_pp = self._pp.get_constant_averaged_interaction()
+        self._use_const_ave_pp = self._pp.constant_averaged_interaction
         self._read_pp = read_pp
         self._store_pp = store_pp
         self._pp_filename = pp_filename
@@ -262,10 +262,10 @@ def _set_gamma_at_sigmas(self, i):
                 if self._log_level:
                     print(
                         "Constant ph-ph interaction of %6.3e is used."
-                        % self._pp.get_constant_averaged_interaction()
+                        % self._pp.constant_averaged_interaction
                     )
                 self._collision.run_interaction()
-                self._averaged_pp_interaction[i] = self._pp.get_averaged_interaction()
+                self._averaged_pp_interaction[i] = self._pp.averaged_interaction
             elif j != 0 and (self._is_full_pp or self._sigma_cutoff is None):
                 if self._log_level:
                     print("Existing ph-ph interaction is used.")
@@ -274,9 +274,7 @@ def _set_gamma_at_sigmas(self, i):
                     print("Calculating ph-ph interaction...")
                 self._collision.run_interaction(is_full_pp=self._is_full_pp)
                 if self._is_full_pp:
-                    self._averaged_pp_interaction[
-                        i
-                    ] = self._pp.get_averaged_interaction()
+                    self._averaged_pp_interaction[i] = self._pp.averaged_interaction
 
             # Number of triplets depends on q-point.
             # So this is allocated each time.
@@ -386,6 +384,7 @@ class instance.
                     self._is_N_U * 1,
                     self._pp.symmetrize_fc3q * 1,
                     self._pp.make_r0_average * 1,
+                    self._pp.all_shortest,
                     self._pp.cutoff_frequency,
                     openmp_per_triplets * 1,
                 )
@@ -416,11 +415,12 @@ class instance.
                     self._is_N_U * 1,
                     self._pp.symmetrize_fc3q * 1,
                     self._pp.make_r0_average * 1,
+                    self._pp.all_shortest,
                     self._pp.cutoff_frequency,
                     openmp_per_triplets * 1,
                 )
             col_unit_conv = self._collision.unit_conversion_factor
-            pp_unit_conv = self._pp.get_unit_conversion_factor()
+            pp_unit_conv = self._pp.unit_conversion_factor
             if self._is_N_U:
                 col = collisions.sum(axis=0)
                 col_N = collisions[0]
diff --git a/phono3py/phonon3/interaction.py b/phono3py/phonon3/interaction.py
index 9579e99b..f0ec2aaa 100644
--- a/phono3py/phonon3/interaction.py
+++ b/phono3py/phonon3/interaction.py
@@ -32,13 +32,14 @@
 # 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.
+from __future__ import annotations
 
 import warnings
 from collections.abc import Sequence
 from typing import Literal, Optional, Union
 
 import numpy as np
-from phonopy.harmonic.dynamical_matrix import get_dynamical_matrix
+from phonopy.harmonic.dynamical_matrix import DynamicalMatrix, get_dynamical_matrix
 from phonopy.structure.cells import (
     Primitive,
     compute_all_sg_permutations,
@@ -211,7 +212,7 @@ def run(
             )
 
     @property
-    def interaction_strength(self):
+    def interaction_strength(self) -> np.ndarray:
         """Return ph-ph interaction strength.
 
         Returns
@@ -233,7 +234,7 @@ def get_interaction_strength(self):
         return self.interaction_strength
 
     @property
-    def mesh_numbers(self):
+    def mesh_numbers(self) -> np.ndarray:
         """Return mesh numbers.
 
         Returns
@@ -254,12 +255,12 @@ def get_mesh_numbers(self):
         return self.mesh_numbers
 
     @property
-    def is_mesh_symmetry(self):
+    def is_mesh_symmetry(self) -> bool:
         """Whether symmetry of grid is utilized or not."""
         return self._is_mesh_symmetry
 
     @property
-    def fc3(self):
+    def fc3(self) -> np.ndarray:
         """Return fc3."""
         return self._fc3
 
@@ -272,7 +273,7 @@ def get_fc3(self):
         return self.fc3
 
     @property
-    def dynamical_matrix(self):
+    def dynamical_matrix(self) -> Optional[DynamicalMatrix]:
         """Return DynamicalMatrix class instance."""
         return self._dm
 
@@ -286,7 +287,7 @@ def get_dynamical_matrix(self):
         return self.dynamical_matrix
 
     @property
-    def primitive(self):
+    def primitive(self) -> Primitive:
         """Return Primitive class instance."""
         return self._primitive
 
@@ -300,11 +301,13 @@ def get_primitive(self):
         return self.primitive
 
     @property
-    def primitive_symmetry(self):
+    def primitive_symmetry(self) -> Symmetry:
         """Return Symmetry class instance of primitive cell."""
         return self._primitive_symmetry
 
-    def get_triplets_at_q(self):
+    def get_triplets_at_q(
+        self,
+    ) -> tuple(np.ndarray, np.ndarray, np.ndarray, np.ndarray):
         """Return grid point triplets information.
 
         triplets_at_q is in BZ-grid.
@@ -321,12 +324,12 @@ def get_triplets_at_q(self):
         )
 
     @property
-    def bz_grid(self):
+    def bz_grid(self) -> BZGrid:
         """Return BZGrid class instance."""
         return self._bz_grid
 
     @property
-    def band_indices(self):
+    def band_indices(self) -> np.ndarray:
         """Return band indices.
 
         Returns
@@ -347,12 +350,12 @@ def get_band_indices(self):
         return self.band_indices
 
     @property
-    def nac_params(self):
+    def nac_params(self) -> dict:
         """Return NAC params."""
         return self._nac_params
 
     @property
-    def nac_q_direction(self):
+    def nac_q_direction(self) -> Optional[np.ndarray]:
         """Return q-direction used for NAC at q->0.
 
         Direction of q-vector watching from Gamma point used for
@@ -391,7 +394,7 @@ def set_nac_q_direction(self, nac_q_direction=None):
         self.nac_q_direction = nac_q_direction
 
     @property
-    def zero_value_positions(self):
+    def zero_value_positions(self) -> Optional[np.ndarray]:
         """Return zero ph-ph interaction elements information.
 
         Returns
@@ -410,7 +413,7 @@ def get_zero_value_positions(self):
         )
         return self.zero_value_positions
 
-    def get_phonons(self):
+    def get_phonons(self) -> tuple(np.ndarray, np.ndarray, np.ndarray):
         """Return phonons on grid.
 
         Returns
@@ -431,7 +434,7 @@ def get_phonons(self):
         return self._frequencies, self._eigenvectors, self._phonon_done
 
     @property
-    def frequency_factor_to_THz(self):
+    def frequency_factor_to_THz(self) -> float:
         """Return phonon frequency conversion factor to THz."""
         return self._frequency_factor_to_THz
 
@@ -445,7 +448,7 @@ def get_frequency_factor_to_THz(self):
         return self.frequency_factor_to_THz
 
     @property
-    def lapack_zheev_uplo(self):
+    def lapack_zheev_uplo(self) -> Literal["L", "U"]:
         """Return U or L for lapack zheev solver."""
         return self._lapack_zheev_uplo
 
@@ -459,7 +462,7 @@ def get_lapack_zheev_uplo(self):
         return self.lapack_zheev_uplo
 
     @property
-    def cutoff_frequency(self):
+    def cutoff_frequency(self) -> float:
         """Return cutoff phonon frequency to judge imaginary phonon."""
         return self._cutoff_frequency
 
@@ -473,17 +476,17 @@ def get_cutoff_frequency(self):
         return self.cutoff_frequency
 
     @property
-    def openmp_per_triplets(self):
+    def openmp_per_triplets(self) -> bool:
         """Return whether OpenMP distribution over triplets or bands."""
         return self._openmp_per_triplets
 
     @property
-    def symmetrize_fc3q(self):
+    def symmetrize_fc3q(self) -> bool:
         """Return boolean of symmetrize_fc3q."""
         return self._symmetrize_fc3q
 
     @property
-    def make_r0_average(self):
+    def make_r0_average(self) -> bool:
         """Return boolean of make_r0_average.
 
         This flag is used to activate averaging of fc3 transformation
@@ -494,7 +497,20 @@ def make_r0_average(self):
         """
         return self._make_r0_average
 
-    def get_averaged_interaction(self):
+    @property
+    def all_shortest(self) -> np.ndarray:
+        """Return boolean of make_r0_average.
+
+        This flag is used to activate averaging of fc3 transformation
+        from real space to reciprocal space around three atoms. With False,
+        it is done at the first atom. With True, it is done at three atoms
+        and averaged.
+
+        """
+        return self._all_shortest
+
+    @property
+    def averaged_interaction(self) -> np.ndarray:
         """Return sum over phonon triplets of interaction strength.
 
         See Eq.(21) of PRB 91, 094306 (2015)
@@ -506,18 +522,49 @@ def get_averaged_interaction(self):
         v_sum = np.dot(w, v.sum(axis=2).sum(axis=2))
         return v_sum / np.prod(v.shape[2:])
 
-    def get_primitive_and_supercell_correspondence(self):
+    def get_averaged_interaction(self):
+        """Return sum over phonon triplets of interaction strength."""
+        warnings.warn(
+            "Use attribute, Interaction.averaged_interaction "
+            "instead of Interaction.get_averaged_interaction().",
+            DeprecationWarning,
+        )
+        return self.averaged_interaction
+
+    def get_primitive_and_supercell_correspondence(
+        self,
+    ) -> tuple(np.ndarray, np.ndarray, np.ndarray, np.ndarray, np.ndarray):
         """Return atomic pair information."""
         return (self._svecs, self._multi, self._p2s, self._s2p, self._masses)
 
-    def get_unit_conversion_factor(self):
+    @property
+    def unit_conversion_factor(self) -> float:
         """Return unit conversion factor."""
         return self._unit_conversion
 
-    def get_constant_averaged_interaction(self):
+    def get_unit_conversion_factor(self):
+        """Return unit conversion factor."""
+        warnings.warn(
+            "Use attribute, Interaction.unit_conversion_factor "
+            "instead of Interaction.get_unit_conversion_factor().",
+            DeprecationWarning,
+        )
+        return self.unit_conversion_factor
+
+    @property
+    def constant_averaged_interaction(self) -> float:
         """Return constant averaged interaction."""
         return self._constant_averaged_interaction
 
+    def get_constant_averaged_interaction(self):
+        """Return constant averaged interaction."""
+        warnings.warn(
+            "Use attribute, Interaction.constant_averaged_interaction "
+            "instead of Interaction.get_constant_averaged_interaction().",
+            DeprecationWarning,
+        )
+        return self.constant_averaged_interaction
+
     def set_interaction_strength(self, pp_strength, g_zero=None):
         """Set interaction strength."""
         self._interaction_strength = pp_strength
@@ -915,6 +962,7 @@ def _run_c(self, g_zero):
             self._band_indices,
             self._symmetrize_fc3q * 1,
             self._make_r0_average * 1,
+            self._all_shortest,
             self._cutoff_frequency,
             openmp_per_triplets * 1,
         )
@@ -1007,30 +1055,27 @@ def _get_all_shortest(self):
         s2pp_map = [self._primitive.p2p_map[i] for i in self._s2p]
         lattice = self._primitive.cell
 
-        for i_patom in range(n_patom):
-            for j_atom in range(n_satom):
-                j_patom = s2pp_map[j_atom]
-                i_perm = np.where(perms[:, j_atom] == self._p2s[j_patom])[0][0]
-                for k_atom in range(n_satom):
-                    initial_vec = (
-                        svecs[multi[k_atom, i_patom, 1]]
-                        - svecs[multi[j_atom, i_patom, 1]]
-                    )
-                    d_jk_shortest = np.linalg.norm(initial_vec @ lattice)
-                    for j_m, k_m in np.ndindex(
-                        (multi[j_atom, i_patom, 0], multi[k_atom, i_patom, 0])
-                    ):
-                        vec_ij = svecs[multi[j_atom, i_patom, 1] + j_m]
-                        vec_ik = svecs[multi[k_atom, i_patom, 1] + k_m]
-                        d_jk_attempt = np.linalg.norm((vec_ik - vec_ij) @ lattice)
-                        if d_jk_attempt < d_jk_shortest:
-                            d_jk_shortest = d_jk_attempt
-                    k_atom_mapped = perms[i_perm, k_atom]
-                    d_jk_mapped = np.linalg.norm(
-                        svecs[multi[k_atom_mapped, j_patom, 1]] @ lattice
-                    )
-                    if abs(d_jk_mapped - d_jk_shortest) < self._symprec:
-                        self._all_shortest[i_patom, j_atom, k_atom] = 1
+        for i_patom, j_atom in np.ndindex((n_patom, n_satom)):
+            if multi[j_atom, i_patom, 0] > 1:
+                continue
+            j_patom = s2pp_map[j_atom]
+            i_perm = np.where(perms[:, j_atom] == self._p2s[j_patom])[0]
+            assert len(i_perm) == 1
+            for k_atom in range(n_satom):
+                if multi[k_atom, i_patom, 0] > 1:
+                    continue
+                k_atom_mapped = perms[i_perm[0], k_atom]
+                if multi[k_atom_mapped, j_patom, 0] > 1:
+                    continue
+                vec_jk = (
+                    svecs[multi[k_atom, i_patom, 1]] - svecs[multi[j_atom, i_patom, 1]]
+                )
+                d_jk = np.linalg.norm(vec_jk @ lattice)
+                d_jk_mapped = np.linalg.norm(
+                    svecs[multi[k_atom_mapped, j_patom, 1]] @ lattice
+                )
+                if abs(d_jk_mapped - d_jk) < self._symprec:
+                    self._all_shortest[i_patom, j_atom, k_atom] = 1
 
 
 def all_bands_exist(interaction: Interaction):

From fb6642ab94c4791a38a3e9cd1b5d48dc9bc9424c Mon Sep 17 00:00:00 2001
From: Atsushi Togo <atz.togo@gmail.com>
Date: Sun, 24 Dec 2023 19:30:05 +0900
Subject: [PATCH 10/19] Fix test_get_all_shortest

---
 test/phonon3/test_interaction.py | 9 ++++-----
 1 file changed, 4 insertions(+), 5 deletions(-)

diff --git a/test/phonon3/test_interaction.py b/test/phonon3/test_interaction.py
index 22f61b26..3ea907ac 100644
--- a/test/phonon3/test_interaction.py
+++ b/test/phonon3/test_interaction.py
@@ -314,16 +314,15 @@ def test_get_all_shortest(aln_lda: Phono3py):
     svecs, multi, _, _, _ = itr.get_primitive_and_supercell_correspondence()
     n_satom, n_patom, _ = multi.shape
     for i, j, k in np.ndindex((n_patom, n_satom, n_satom)):
-        d_jk_shortest = np.linalg.norm(s_svecs[s_multi[j, k, 1]] @ s_lattice)
         is_found = 0
-        for m_j, m_k in np.ndindex((multi[j, i, 0], multi[k, i, 0])):
-            vec_ij = svecs[multi[j, i, 1] + m_j]
-            vec_ik = svecs[multi[k, i, 1] + m_k]
+        if multi[j, i, 0] == 1 and multi[k, i, 0] == 1 and s_multi[j, k, 0] == 1:
+            d_jk_shortest = np.linalg.norm(s_svecs[s_multi[j, k, 1]] @ s_lattice)
+            vec_ij = svecs[multi[j, i, 1]]
+            vec_ik = svecs[multi[k, i, 1]]
             vec_jk = vec_ik - vec_ij
             d_jk = np.linalg.norm(vec_jk @ p_lattice)
             if abs(d_jk - d_jk_shortest) < ph3.symmetry.tolerance:
                 is_found = 1
-                break
         assert shortests[i, j, k] == is_found
 
 

From 225692ed0e0f6523157f7e7fc034ed465edc0804 Mon Sep 17 00:00:00 2001
From: Atsushi Togo <atz.togo@gmail.com>
Date: Mon, 25 Dec 2023 10:03:22 +0900
Subject: [PATCH 11/19] Remove v1 compatibility

---
 phono3py/api_isotope.py                | 11 ----
 phono3py/api_jointdos.py               | 14 +---
 phono3py/api_phono3py.py               | 85 +++++-------------------
 phono3py/cui/load.py                   | 10 ---
 phono3py/cui/phono3py_script.py        |  2 +-
 phono3py/other/isotope.py              |  3 +-
 phono3py/other/tetrahedron_method.py   |  6 +-
 phono3py/phonon3/gruneisen.py          | 14 ++--
 phono3py/phonon3/interaction.py        | 13 +---
 phono3py/phonon3/joint_dos.py          |  2 -
 phono3py/phonon3/real_to_reciprocal.py |  8 +--
 phono3py/phonon3/triplets.py           |  7 +-
 test/conductivity/test_kappa_LBTE.py   |  5 +-
 test/conductivity/test_kappa_RTA.py    |  9 +--
 test/conftest.py                       | 91 +++++++-------------------
 test/phonon3/test_joint_dos.py         | 86 ++++++++----------------
 test/phonon3/test_triplets.py          |  3 +-
 17 files changed, 97 insertions(+), 272 deletions(-)

diff --git a/phono3py/api_isotope.py b/phono3py/api_isotope.py
index 1d1f0a7d..7bf4b6c9 100644
--- a/phono3py/api_isotope.py
+++ b/phono3py/api_isotope.py
@@ -33,8 +33,6 @@
 # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
 # POSSIBILITY OF SUCH DAMAGE.
 
-import warnings
-
 import numpy as np
 from phonopy.units import VaspToTHz
 
@@ -53,7 +51,6 @@ def __init__(
         sigmas=None,
         frequency_factor_to_THz=VaspToTHz,
         use_grg=False,
-        store_dense_gp_map=True,
         symprec=1e-5,
         cutoff_frequency=None,
         lapack_zheev_uplo="L",
@@ -66,13 +63,6 @@ def __init__(
         else:
             self._sigmas = sigmas
 
-        if not store_dense_gp_map:
-            warnings.warn(
-                "Phono3pyIsotope init parameter of store_dense_gp_map is deprecated. "
-                "This will be always set True.",
-                DeprecationWarning,
-            )
-
         self._iso = Isotope(
             mesh,
             primitive,
@@ -80,7 +70,6 @@ def __init__(
             band_indices=band_indices,
             frequency_factor_to_THz=frequency_factor_to_THz,
             use_grg=use_grg,
-            store_dense_gp_map=store_dense_gp_map,
             symprec=symprec,
             cutoff_frequency=cutoff_frequency,
             lapack_zheev_uplo=lapack_zheev_uplo,
diff --git a/phono3py/api_jointdos.py b/phono3py/api_jointdos.py
index 60976074..a787e4a4 100644
--- a/phono3py/api_jointdos.py
+++ b/phono3py/api_jointdos.py
@@ -33,8 +33,6 @@
 # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
 # POSSIBILITY OF SUCH DAMAGE.
 
-import warnings
-
 import numpy as np
 from phonopy.structure.cells import Primitive, Supercell
 from phonopy.structure.symmetry import Symmetry
@@ -72,7 +70,6 @@ def __init__(
         SNF_coordinates="reciprocal",
         is_mesh_symmetry=True,
         is_symmetry=True,
-        store_dense_gp_map=True,
         symprec=1e-5,
         output_filename=None,
         log_level=0,
@@ -94,14 +91,6 @@ def __init__(
         self._is_mesh_symmetry = is_mesh_symmetry
         self._is_symmetry = is_symmetry
 
-        if not store_dense_gp_map:
-            warnings.warn(
-                "Phono3pyJointDos init parameter of store_dense_gp_map is deprecated. "
-                "This will be set always True.",
-                DeprecationWarning,
-            )
-        self._store_dense_gp_map = store_dense_gp_map
-
         self._use_grg = use_grg
         self._SNF_coordinates = SNF_coordinates
         self._symprec = symprec
@@ -165,7 +154,7 @@ def mesh_numbers(self, mesh_numbers):
             use_grg=self._use_grg,
             force_SNF=False,
             SNF_coordinates=self._SNF_coordinates,
-            store_dense_gp_map=self._store_dense_gp_map,
+            store_dense_gp_map=True,
         )
 
     def initialize(self, mesh_numbers):
@@ -180,7 +169,6 @@ def initialize(self, mesh_numbers):
             frequency_factor_to_THz=self._frequency_factor_to_THz,
             frequency_scale_factor=self._frequency_scale_factor,
             is_mesh_symmetry=self._is_mesh_symmetry,
-            store_dense_gp_map=self._store_dense_gp_map,
             symprec=self._symprec,
             filename=self._filename,
             log_level=self._log_level,
diff --git a/phono3py/api_phono3py.py b/phono3py/api_phono3py.py
index 221445a4..b1c0bd50 100644
--- a/phono3py/api_phono3py.py
+++ b/phono3py/api_phono3py.py
@@ -153,13 +153,10 @@ def __init__(
         is_mesh_symmetry=True,
         use_grg=False,
         SNF_coordinates="reciprocal",
-        symmetrize_fc3q=None,
-        store_dense_gp_map=True,
-        store_dense_svecs=True,
+        make_r0_average: bool = False,
         symprec=1e-5,
         calculator: Optional[str] = None,
         log_level=0,
-        lapack_zheev_uplo=None,
     ):
         """Init method.
 
@@ -213,14 +210,11 @@ def __init__(
             `reciprocal` or `direct`. Space of coordinates to generate grid
             generating matrix either in direct or reciprocal space. The default
             is `reciprocal`.
-        symmetrize_fc3q : Deprecated.
-            See Phono3py.init_phph_interaction().
-        store_dense_gp_map : bool, optional, Deprecated.
-            Use dense format of BZ grid system. Default is True.
-        store_dense_svecs : bool, optional, Deprecated.
-            Shortest vectors are stored in the dense array format. This is
-            expected to be always True. Setting False is for rough compatibility
-            with v1.x. Default is True.
+        make_r0_average : bool, optional
+            fc3 transformation from real to reciprocal space is done
+            around three atoms and averaged when True. Default is False, i.e.,
+            only around the first atom. Setting False is for rough compatibility
+            with v2.x. Default is True.
         symprec : float, optional
             Tolerance used to find crystal symmetry. Default is 1e-5.
         calculator : str, optional.
@@ -228,8 +222,6 @@ def __init__(
             of physical units. Default is None, which is equivalent to "vasp".
         log_level : int, optional
             Verbosity control. Default is 0. This can be 0, 1, or 2.
-        lapack_zheev_uplo : Deprecated.
-            See Phono3py.init_phph_interaction().
 
         """
         self._symprec = symprec
@@ -239,21 +231,13 @@ def __init__(
         self._use_grg = use_grg
         self._SNF_coordinates = SNF_coordinates
 
-        if not store_dense_gp_map:
-            warnings.warn(
-                "Phono3py init parameter of store_dense_gp_map is deprecated. "
-                "This will be set always True.",
-                DeprecationWarning,
-            )
-        self._store_dense_gp_map = store_dense_gp_map
-
-        if not store_dense_svecs:
+        if not make_r0_average:
             warnings.warn(
-                "Phono3py init parameter of store_dense_svecs is deprecated. "
-                "This will be set always True.",
+                "Phono3py init parameter of make_r0_average is deprecated. "
+                "This is always True but exists for backward compatibility.",
                 DeprecationWarning,
             )
-        self._store_dense_svecs = store_dense_svecs
+        self._make_r0_average = make_r0_average
 
         self._cutoff_frequency = cutoff_frequency
         self._calculator: Optional[str] = calculator
@@ -361,26 +345,6 @@ def __init__(
             )
             self.sigma_cutoff = sigma_cutoff
 
-        if symmetrize_fc3q is not None:
-            warnings.warn(
-                "Phono3py init parameter of symmetrize_fc3q is deprecated. "
-                "Set this at Phono3py.init_phph_interaction().",
-                DeprecationWarning,
-            )
-            self._symmetrize_fc3q = symmetrize_fc3q
-        else:
-            self._symmetrize_fc3q = None
-
-        if lapack_zheev_uplo is not None:
-            warnings.warn(
-                "Phono3py init parameter of lapack_zheev_uplo is deprecated. "
-                "Set this at Phono3py.init_phph_interaction().",
-                DeprecationWarning,
-            )
-            self._lapack_zheev_uplo = lapack_zheev_uplo
-        else:
-            self._lapack_zheev_uplo = None
-
     @property
     def version(self):
         """Return phono3py release version number.
@@ -1331,8 +1295,7 @@ def init_phph_interaction(
         nac_q_direction=None,
         constant_averaged_interaction=None,
         frequency_scale_factor=None,
-        symmetrize_fc3q=False,
-        make_r0_average=False,
+        symmetrize_fc3q: bool = False,
         lapack_zheev_uplo="L",
         openmp_per_triplets=None,
     ):
@@ -1367,10 +1330,6 @@ def init_phph_interaction(
         symmetrize_fc3q : bool, optional
             fc3 in phonon space is symmetrized by permutation symmetry.
             Default is False.
-        make_r0_average : bool, optional
-            fc3 transformation from real to reciprocal space is done
-            around three atoms and averaged when True. Default is False, i.e.,
-            only around the first atom.
         lapack_zheev_uplo : str, optional
             'L' or 'U'. Default is 'L'. This is passed to LAPACK zheev
             used for phonon solver.
@@ -1389,16 +1348,6 @@ def init_phph_interaction(
             msg = "Phono3py.fc2 of instance is not found."
             raise RuntimeError(msg)
 
-        if self._symmetrize_fc3q is None:
-            _symmetrize_fc3q = symmetrize_fc3q
-        else:
-            _symmetrize_fc3q = self._symmetrize_fc3q
-
-        if self._lapack_zheev_uplo is None:
-            _lapack_zheev_uplo = lapack_zheev_uplo
-        else:
-            _lapack_zheev_uplo = self._lapack_zheev_uplo
-
         self._interaction = Interaction(
             self._primitive,
             self._bz_grid,
@@ -1410,9 +1359,9 @@ def init_phph_interaction(
             frequency_scale_factor=frequency_scale_factor,
             cutoff_frequency=self._cutoff_frequency,
             is_mesh_symmetry=self._is_mesh_symmetry,
-            symmetrize_fc3q=_symmetrize_fc3q,
-            make_r0_average=make_r0_average,
-            lapack_zheev_uplo=_lapack_zheev_uplo,
+            symmetrize_fc3q=symmetrize_fc3q,
+            make_r0_average=self._make_r0_average,
+            lapack_zheev_uplo=lapack_zheev_uplo,
             openmp_per_triplets=openmp_per_triplets,
         )
         self._interaction.nac_q_direction = nac_q_direction
@@ -2545,9 +2494,7 @@ def _get_primitive_cell(self, supercell, supercell_matrix, primitive_matrix):
         else:
             t_mat = np.dot(inv_supercell_matrix, primitive_matrix)
 
-        return get_primitive(
-            supercell, t_mat, self._symprec, store_dense_svecs=self._store_dense_svecs
-        )
+        return get_primitive(supercell, t_mat, self._symprec, store_dense_svecs=True)
 
     def _determine_primitive_matrix(self, primitive_matrix):
         pmat = get_primitive_matrix(primitive_matrix, symprec=self._symprec)
@@ -2571,7 +2518,7 @@ def _set_mesh_numbers(
             use_grg=self._use_grg,
             force_SNF=False,
             SNF_coordinates=self._SNF_coordinates,
-            store_dense_gp_map=self._store_dense_gp_map,
+            store_dense_gp_map=True,
         )
 
     def _init_dynamical_matrix(self):
diff --git a/phono3py/cui/load.py b/phono3py/cui/load.py
index 2b26956c..cffeca85 100644
--- a/phono3py/cui/load.py
+++ b/phono3py/cui/load.py
@@ -77,8 +77,6 @@ def load(
     is_mesh_symmetry=True,
     is_compact_fc=False,
     use_grg=False,
-    store_dense_gp_map=True,
-    store_dense_svecs=True,
     symprec=1e-5,
     log_level=0,
 ) -> Phono3py:
@@ -229,12 +227,6 @@ def load(
         cells. Default is False.
     use_grg : bool, optional
         Use generalized regular grid when True. Default is False.
-    store_dense_gp_map : bool, optional, Deprecated
-        Use new format of BZ grid system. Default is True.
-    store_dense_svecs : bool, optional, Deprecated
-        Shortest vectors are stored in the dense array format. This is expected
-        to be always True. Setting False is for rough compatibility with v1.x.
-        Default is True.
     symprec : float, optional
         Tolerance used to find crystal symmetry. Default is 1e-5.
     log_level : int, optional
@@ -305,8 +297,6 @@ def load(
         is_symmetry=is_symmetry,
         is_mesh_symmetry=is_mesh_symmetry,
         use_grg=use_grg,
-        store_dense_gp_map=store_dense_gp_map,
-        store_dense_svecs=store_dense_svecs,
         calculator=calculator,
         log_level=log_level,
     )
diff --git a/phono3py/cui/phono3py_script.py b/phono3py/cui/phono3py_script.py
index 9a73bb60..8880f076 100644
--- a/phono3py/cui/phono3py_script.py
+++ b/phono3py/cui/phono3py_script.py
@@ -741,6 +741,7 @@ def init_phono3py(
         is_symmetry=settings.is_symmetry,
         is_mesh_symmetry=settings.is_mesh_symmetry,
         use_grg=settings.use_grg,
+        make_r0_average=settings.is_fc3_r0_average,
         symprec=symprec,
         calculator=interface_mode,
         log_level=log_level,
@@ -1036,7 +1037,6 @@ def init_phph_interaction(
         constant_averaged_interaction=ave_pp,
         frequency_scale_factor=updated_settings["frequency_scale_factor"],
         symmetrize_fc3q=settings.is_symmetrize_fc3_q,
-        make_r0_average=settings.is_fc3_r0_average,
         lapack_zheev_uplo=settings.lapack_zheev_uplo,
     )
 
diff --git a/phono3py/other/isotope.py b/phono3py/other/isotope.py
index 2f637a98..8f1bacfc 100644
--- a/phono3py/other/isotope.py
+++ b/phono3py/other/isotope.py
@@ -100,7 +100,6 @@ def __init__(
         bz_grid=None,
         frequency_factor_to_THz=VaspToTHz,
         use_grg=False,
-        store_dense_gp_map=True,
         symprec=1e-5,
         cutoff_frequency=None,
         lapack_zheev_uplo="L",
@@ -146,7 +145,7 @@ def __init__(
                 lattice=self._primitive.cell,
                 symmetry_dataset=primitive_symmetry.dataset,
                 use_grg=use_grg,
-                store_dense_gp_map=store_dense_gp_map,
+                store_dense_gp_map=True,
             )
 
     def set_grid_point(self, grid_point):
diff --git a/phono3py/other/tetrahedron_method.py b/phono3py/other/tetrahedron_method.py
index d7c10de3..bbe34198 100644
--- a/phono3py/other/tetrahedron_method.py
+++ b/phono3py/other/tetrahedron_method.py
@@ -36,8 +36,10 @@
 import numpy as np
 from phonopy.structure.tetrahedron_method import TetrahedronMethod
 
+from phono3py.phonon.grid import BZGrid
 
-def get_unique_grid_points(grid_points, bz_grid):
+
+def get_unique_grid_points(grid_points, bz_grid: BZGrid):
     """Collect grid points on tetrahedron vertices around input grid points.
 
     Find grid points of 24 tetrahedra around each grid point and
@@ -88,7 +90,7 @@ def get_unique_grid_points(grid_points, bz_grid):
 def get_integration_weights(
     sampling_points,
     grid_values,
-    bz_grid,
+    bz_grid: BZGrid,
     grid_points=None,
     bzgp2irgp_map=None,
     function="I",
diff --git a/phono3py/phonon3/gruneisen.py b/phono3py/phonon3/gruneisen.py
index c63d809c..8083d3c0 100644
--- a/phono3py/phonon3/gruneisen.py
+++ b/phono3py/phonon3/gruneisen.py
@@ -37,7 +37,8 @@
 
 import numpy as np
 from phonopy.harmonic.dynamical_matrix import get_dynamical_matrix
-from phonopy.structure.cells import sparse_to_dense_svecs
+from phonopy.structure.atoms import PhonopyAtoms
+from phonopy.structure.cells import Primitive
 from phonopy.structure.grid_points import get_qpoints
 from phonopy.units import VaspToTHz
 
@@ -126,8 +127,8 @@ def __init__(
         self,
         fc2,
         fc3,
-        supercell,
-        primitive,
+        supercell: PhonopyAtoms,
+        primitive: Primitive,
         nac_params=None,
         nac_q_direction=None,
         ion_clamped=False,
@@ -151,12 +152,7 @@ def __init__(
         )
         self._nac_q_direction = nac_q_direction
 
-        svecs, multi = self._pcell.get_smallest_vectors()
-        if self._pcell.store_dense_svecs:
-            self._svecs = svecs
-            self._multi = multi
-        else:
-            self._svecs, self._multi = sparse_to_dense_svecs(svecs, multi)
+        self._svecs, self._multi = self._pcell.get_smallest_vectors()
 
         if self._ion_clamped:
             num_atom_prim = len(self._pcell)
diff --git a/phono3py/phonon3/interaction.py b/phono3py/phonon3/interaction.py
index f0ec2aaa..4015aa50 100644
--- a/phono3py/phonon3/interaction.py
+++ b/phono3py/phonon3/interaction.py
@@ -40,11 +40,7 @@
 
 import numpy as np
 from phonopy.harmonic.dynamical_matrix import DynamicalMatrix, get_dynamical_matrix
-from phonopy.structure.cells import (
-    Primitive,
-    compute_all_sg_permutations,
-    sparse_to_dense_svecs,
-)
+from phonopy.structure.cells import Primitive, compute_all_sg_permutations
 from phonopy.structure.symmetry import Symmetry
 from phonopy.units import AMU, EV, Angstrom, Hbar, THz, VaspToTHz
 
@@ -171,12 +167,7 @@ def __init__(
 
         self._band_index_count = 0
 
-        svecs, multi = self._primitive.get_smallest_vectors()
-        if self._primitive.store_dense_svecs:
-            self._svecs = svecs
-            self._multi = multi
-        else:
-            self._svecs, self._multi = sparse_to_dense_svecs(svecs, multi)
+        self._svecs, self._multi = self._primitive.get_smallest_vectors()
         self._masses = np.array(self._primitive.masses, dtype="double")
         self._p2s = np.array(self._primitive.p2s_map, dtype="int_")
         self._s2p = np.array(self._primitive.s2p_map, dtype="int_")
diff --git a/phono3py/phonon3/joint_dos.py b/phono3py/phonon3/joint_dos.py
index b1252e12..e183fb91 100644
--- a/phono3py/phonon3/joint_dos.py
+++ b/phono3py/phonon3/joint_dos.py
@@ -68,7 +68,6 @@ def __init__(
         frequency_factor_to_THz=VaspToTHz,
         frequency_scale_factor=1.0,
         is_mesh_symmetry=True,
-        store_dense_gp_map=False,
         symprec=1e-5,
         filename=None,
         log_level=False,
@@ -93,7 +92,6 @@ def __init__(
         self._frequency_factor_to_THz = frequency_factor_to_THz
         self._frequency_scale_factor = frequency_scale_factor
         self._is_mesh_symmetry = is_mesh_symmetry
-        self._store_dense_gp_map = store_dense_gp_map
         self._symprec = symprec
         self._filename = filename
         self._log_level = log_level
diff --git a/phono3py/phonon3/real_to_reciprocal.py b/phono3py/phonon3/real_to_reciprocal.py
index d80859fa..aca2145c 100644
--- a/phono3py/phonon3/real_to_reciprocal.py
+++ b/phono3py/phonon3/real_to_reciprocal.py
@@ -34,7 +34,6 @@
 # POSSIBILITY OF SUCH DAMAGE.
 
 import numpy as np
-from phonopy.structure.cells import sparse_to_dense_svecs
 
 
 class RealToReciprocal:
@@ -50,12 +49,7 @@ def __init__(self, fc3, primitive, mesh, symprec=1e-5):
         self._p2s_map = primitive.p2s_map
         self._s2p_map = primitive.s2p_map
         # Reduce supercell atom index to primitive index
-        svecs, multi = self._primitive.get_smallest_vectors()
-        if self._primitive.store_dense_svecs:
-            self._svecs = svecs
-            self._multi = multi
-        else:
-            self._svecs, self._multi = sparse_to_dense_svecs(svecs, multi)
+        self._svecs, self._multi = self._primitive.get_smallest_vectors()
         self._fc3_reciprocal = None
 
     def run(self, triplet):
diff --git a/phono3py/phonon3/triplets.py b/phono3py/phonon3/triplets.py
index caa883a5..e6d9b755 100644
--- a/phono3py/phonon3/triplets.py
+++ b/phono3py/phonon3/triplets.py
@@ -70,8 +70,6 @@ def get_triplets_at_q(
         Inversion symemtry is added if it doesn't exist. Default is True.
     swappable : bool, optional
         q1 and q2 among (q0, q1, q2) can be swapped. Deafult is True.
-    store_dense_gp_map : bool, optional
-        See the detail in the docstring of ``_relocate_BZ_grid_address``.
 
     Returns
     -------
@@ -343,7 +341,10 @@ def _get_BZ_triplets_at_q(bz_grid_index, bz_grid: BZGrid, map_triplets):
 
 
 def _set_triplets_integration_weights_c(
-    g, g_zero, pp: Union["Interaction", "JointDos"], frequency_points
+    g: np.ndarray,
+    g_zero: np.ndarray,
+    pp: Union["Interaction", "JointDos"],
+    frequency_points,
 ):
     import phono3py._phono3py as phono3c
 
diff --git a/test/conductivity/test_kappa_LBTE.py b/test/conductivity/test_kappa_LBTE.py
index 8bb23360..02132e8f 100644
--- a/test/conductivity/test_kappa_LBTE.py
+++ b/test/conductivity/test_kappa_LBTE.py
@@ -57,7 +57,10 @@ def test_kappa_LBTE_aln(aln_lda: Phono3py):
 def test_kappa_LBTE_aln_with_r0_ave(aln_lda: Phono3py):
     """Test direct solution by AlN."""
     aln_lda.mesh_numbers = [7, 7, 5]
-    aln_lda.init_phph_interaction(make_r0_average=True)
+    make_r0_average_orig = aln_lda._make_r0_average
+    aln_lda._make_r0_average = True
+    aln_lda.init_phph_interaction()
+    aln_lda._make_r0_average = make_r0_average_orig
     aln_lda.run_thermal_conductivity(
         is_LBTE=True,
         temperatures=[
diff --git a/test/conductivity/test_kappa_RTA.py b/test/conductivity/test_kappa_RTA.py
index cf2c702d..07dcc56c 100644
--- a/test/conductivity/test_kappa_RTA.py
+++ b/test/conductivity/test_kappa_RTA.py
@@ -369,7 +369,7 @@ def test_kappa_RTA_aln_with_sigma_and_r0_ave(aln_lda: Phono3py):
 
 
 def _get_kappa(
-    ph3,
+    ph3: Phono3py,
     mesh,
     is_isotope=False,
     is_full_pp=False,
@@ -377,9 +377,10 @@ def _get_kappa(
     make_r0_average=False,
 ):
     ph3.mesh_numbers = mesh
-    ph3.init_phph_interaction(
-        make_r0_average=make_r0_average, openmp_per_triplets=openmp_per_triplets
-    )
+    make_r0_average_orig = ph3._make_r0_average
+    ph3._make_r0_average = make_r0_average
+    ph3.init_phph_interaction(openmp_per_triplets=openmp_per_triplets)
+    ph3._make_r0_average = make_r0_average_orig
     ph3.run_thermal_conductivity(
         temperatures=[
             300,
diff --git a/test/conftest.py b/test/conftest.py
index ea7b26f2..cca29787 100644
--- a/test/conftest.py
+++ b/test/conftest.py
@@ -12,16 +12,15 @@
 from phono3py import Phono3py
 
 cwd = Path(__file__).parent
-store_dense_gp_map = True
 
 
 def pytest_addoption(parser):
-    """Activate v1 emulation  with --v1 option."""
+    """Activate v2 emulation  with --v2 option."""
     parser.addoption(
-        "--v1",
-        action="store_false",
-        default=True,
-        help="Run with phono3py v1.x emulation.",
+        "--v2",
+        action="store_true",
+        default=False,
+        help="Run with phono3py v2.x emulation.",
     )
 
 
@@ -59,12 +58,10 @@ def si_pbesol(request) -> Phono3py:
     """
     yaml_filename = cwd / "phono3py_si_pbesol.yaml"
     forces_fc3_filename = cwd / "FORCES_FC3_si_pbesol"
-    enable_v2 = request.config.getoption("--v1")
+    # enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
         forces_fc3_filename=forces_fc3_filename,
-        store_dense_gp_map=enable_v2,
-        store_dense_svecs=enable_v2,
         log_level=1,
     )
 
@@ -80,12 +77,10 @@ def si_pbesol_grg(request) -> Phono3py:
     """
     yaml_filename = cwd / "phono3py_si_pbesol.yaml"
     forces_fc3_filename = cwd / "FORCES_FC3_si_pbesol"
-    enable_v2 = request.config.getoption("--v1")
+    # enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
         forces_fc3_filename=forces_fc3_filename,
-        store_dense_gp_map=enable_v2,
-        store_dense_svecs=enable_v2,
         use_grg=True,
         log_level=1,
     )
@@ -101,14 +96,12 @@ def si_pbesol_nosym(request) -> Phono3py:
     """
     yaml_filename = cwd / "phono3py_si_pbesol.yaml"
     forces_fc3_filename = cwd / "FORCES_FC3_si_pbesol"
-    enable_v2 = request.config.getoption("--v1")
+    # enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
         forces_fc3_filename=forces_fc3_filename,
         is_symmetry=False,
         produce_fc=False,
-        store_dense_gp_map=enable_v2,
-        store_dense_svecs=enable_v2,
         log_level=1,
     )
 
@@ -123,14 +116,12 @@ def si_pbesol_nomeshsym(request) -> Phono3py:
     """
     yaml_filename = cwd / "phono3py_si_pbesol.yaml"
     forces_fc3_filename = cwd / "FORCES_FC3_si_pbesol"
-    enable_v2 = request.config.getoption("--v1")
+    # enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
         forces_fc3_filename=forces_fc3_filename,
         is_mesh_symmetry=False,
         produce_fc=False,
-        store_dense_gp_map=enable_v2,
-        store_dense_svecs=enable_v2,
         log_level=1,
     )
 
@@ -145,13 +136,11 @@ def si_pbesol_compact_fc(request) -> Phono3py:
     """
     yaml_filename = cwd / "phono3py_si_pbesol.yaml"
     forces_fc3_filename = cwd / "FORCES_FC3_si_pbesol"
-    enable_v2 = request.config.getoption("--v1")
+    # enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
         forces_fc3_filename=forces_fc3_filename,
         is_compact_fc=True,
-        store_dense_gp_map=enable_v2,
-        store_dense_svecs=enable_v2,
         log_level=1,
     )
 
@@ -165,11 +154,9 @@ def si_pbesol_111(request) -> Phono3py:
 
     """
     yaml_filename = cwd / "phono3py_params_Si111.yaml"
-    enable_v2 = request.config.getoption("--v1")
+    # enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
-        store_dense_gp_map=enable_v2,
-        store_dense_svecs=enable_v2,
         log_level=1,
     )
 
@@ -186,11 +173,9 @@ def si_pbesol_111_alm(request) -> Phono3py:
     pytest.importorskip("alm")
 
     yaml_filename = cwd / "phono3py_params_Si111.yaml"
-    enable_v2 = request.config.getoption("--v1")
+    # enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
-        store_dense_gp_map=enable_v2,
-        store_dense_svecs=enable_v2,
         fc_calculator="alm",
         log_level=1,
     )
@@ -218,11 +203,9 @@ def si_pbesol_111_222_fd(request) -> Phono3py:
 
     """
     yaml_filename = cwd / "phono3py_params_Si-111-222.yaml"
-    enable_v2 = request.config.getoption("--v1")
+    # enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
-        store_dense_gp_map=enable_v2,
-        store_dense_svecs=enable_v2,
         log_level=1,
     )
 
@@ -239,11 +222,9 @@ def si_pbesol_111_222_alm(request) -> Phono3py:
     pytest.importorskip("alm")
 
     yaml_filename = cwd / "phono3py_params_Si-111-222.yaml"
-    enable_v2 = request.config.getoption("--v1")
+    # enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
-        store_dense_gp_map=enable_v2,
-        store_dense_svecs=enable_v2,
         fc_calculator="alm",
         log_level=1,
     )
@@ -261,11 +242,9 @@ def si_pbesol_111_222_alm_fd(request) -> Phono3py:
     pytest.importorskip("alm")
 
     yaml_filename = cwd / "phono3py_params_Si-111-222.yaml"
-    enable_v2 = request.config.getoption("--v1")
+    # enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
-        store_dense_gp_map=enable_v2,
-        store_dense_svecs=enable_v2,
         fc_calculator="alm|",
         log_level=1,
     )
@@ -283,11 +262,9 @@ def si_pbesol_111_222_fd_alm(request) -> Phono3py:
     pytest.importorskip("alm")
 
     yaml_filename = cwd / "phono3py_params_Si-111-222.yaml"
-    enable_v2 = request.config.getoption("--v1")
+    # enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
-        store_dense_gp_map=enable_v2,
-        store_dense_svecs=enable_v2,
         fc_calculator="|alm",
         log_level=1,
     )
@@ -306,11 +283,9 @@ def si_pbesol_111_222_alm_cutoff(request) -> Phono3py:
     pytest.importorskip("alm")
 
     yaml_filename = cwd / "phono3py_params_Si-111-222.yaml"
-    enable_v2 = request.config.getoption("--v1")
+    # enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
-        store_dense_gp_map=enable_v2,
-        store_dense_svecs=enable_v2,
         fc_calculator="alm",
         fc_calculator_options="cutoff = 3",
         log_level=1,
@@ -330,11 +305,9 @@ def si_pbesol_111_222_alm_cutoff_fc2(request) -> Phono3py:
     pytest.importorskip("alm")
 
     yaml_filename = cwd / "phono3py_params_Si-111-222.yaml"
-    enable_v2 = request.config.getoption("--v1")
+    # enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
-        store_dense_gp_map=enable_v2,
-        store_dense_svecs=enable_v2,
         fc_calculator="alm",
         fc_calculator_options="cutoff = 3|",
         log_level=1,
@@ -354,11 +327,9 @@ def si_pbesol_111_222_alm_cutoff_fc3(request) -> Phono3py:
     pytest.importorskip("alm")
 
     yaml_filename = cwd / "phono3py_params_Si-111-222.yaml"
-    enable_v2 = request.config.getoption("--v1")
+    # enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
-        store_dense_gp_map=enable_v2,
-        store_dense_svecs=enable_v2,
         fc_calculator="alm",
         fc_calculator_options="|cutoff = 3",
         log_level=1,
@@ -374,11 +345,9 @@ def nacl_pbe(request) -> Phono3py:
 
     """
     yaml_filename = cwd / "phono3py_params_NaCl222.yaml.xz"
-    enable_v2 = request.config.getoption("--v1")
+    # enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
-        store_dense_gp_map=enable_v2,
-        store_dense_svecs=enable_v2,
         log_level=1,
     )
 
@@ -392,11 +361,9 @@ def nacl_pbe_compact_fc(request) -> Phono3py:
 
     """
     yaml_filename = cwd / "phono3py_params_NaCl222.yaml.xz"
-    enable_v2 = request.config.getoption("--v1")
+    # enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
-        store_dense_gp_map=enable_v2,
-        store_dense_svecs=enable_v2,
         is_compact_fc=True,
         log_level=1,
     )
@@ -410,11 +377,9 @@ def nacl_pbe_cutoff_fc3(request) -> Phono3py:
 
     """
     yaml_filename = cwd / "phono3py_params_NaCl222.yaml.xz"
-    enable_v2 = request.config.getoption("--v1")
+    # enable_v2 = request.config.getoption("--v2")
     ph3 = phono3py.load(
         yaml_filename,
-        store_dense_gp_map=enable_v2,
-        store_dense_svecs=enable_v2,
         produce_fc=False,
         log_level=1,
     )
@@ -444,11 +409,9 @@ def nacl_pbe_cutoff_fc3_all_forces(request) -> Phono3py:
 
     """
     yaml_filename = cwd / "phono3py_params_NaCl222.yaml.xz"
-    enable_v2 = request.config.getoption("--v1")
+    # enable_v2 = request.config.getoption("--v2")
     ph3 = phono3py.load(
         yaml_filename,
-        store_dense_gp_map=enable_v2,
-        store_dense_svecs=enable_v2,
         produce_fc=False,
         log_level=1,
     )
@@ -469,11 +432,9 @@ def nacl_pbe_cutoff_fc3_compact_fc(request) -> Phono3py:
 
     """
     yaml_filename = cwd / "phono3py_params_NaCl222.yaml.xz"
-    enable_v2 = request.config.getoption("--v1")
+    # enable_v2 = request.config.getoption("--v2")
     ph3 = phono3py.load(
         yaml_filename,
-        store_dense_gp_map=enable_v2,
-        store_dense_svecs=enable_v2,
         produce_fc=False,
         log_level=1,
     )
@@ -493,11 +454,9 @@ def aln_lda(request) -> Phono3py:
 
     """
     yaml_filename = cwd / "phono3py_params_AlN332.yaml.xz"
-    enable_v2 = request.config.getoption("--v1")
+    # enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
-        store_dense_gp_map=enable_v2,
-        store_dense_svecs=enable_v2,
         log_level=1,
     )
 
diff --git a/test/phonon3/test_joint_dos.py b/test/phonon3/test_joint_dos.py
index 9f269e26..eca9a971 100644
--- a/test/phonon3/test_joint_dos.py
+++ b/test/phonon3/test_joint_dos.py
@@ -205,14 +205,8 @@
 ]
 
 
-@pytest.mark.parametrize("gp,store_dense_gp_map", [(105, True)])
-def test_jdos_si(si_pbesol: Phono3py, gp: int, store_dense_gp_map: bool):
-    """Test joint-DOS by Si.
-
-    store_dense_gp_map=False : 103
-    store_dense_gp_map=True : 105
-
-    """
+def test_jdos_si(si_pbesol: Phono3py):
+    """Test joint-DOS by Si."""
     si_pbesol.mesh_numbers = [9, 9, 9]
     jdos = Phono3pyJointDos(
         si_pbesol.phonon_supercell,
@@ -220,10 +214,9 @@ def test_jdos_si(si_pbesol: Phono3py, gp: int, store_dense_gp_map: bool):
         si_pbesol.fc2,
         mesh=si_pbesol.mesh_numbers,
         num_frequency_points=10,
-        store_dense_gp_map=store_dense_gp_map,
         log_level=1,
     )
-    jdos.run([gp])
+    jdos.run([105])
 
     # print(", ".join(["%.7f" % fp for fp in jdos.frequency_points]))
     np.testing.assert_allclose(si_freq_points, jdos.frequency_points, atol=1e-5)
@@ -233,8 +226,7 @@ def test_jdos_si(si_pbesol: Phono3py, gp: int, store_dense_gp_map: bool):
     )
 
 
-@pytest.mark.parametrize("gp,store_dense_gp_map", [(105, True)])
-def test_jdso_si_nomeshsym(si_pbesol: Phono3py, gp: int, store_dense_gp_map: bool):
+def test_jdso_si_nomeshsym(si_pbesol: Phono3py):
     """Test joint-DOS without considering mesh symmetry by Si."""
     si_pbesol.mesh_numbers = [9, 9, 9]
     jdos = Phono3pyJointDos(
@@ -244,10 +236,9 @@ def test_jdso_si_nomeshsym(si_pbesol: Phono3py, gp: int, store_dense_gp_map: boo
         mesh=si_pbesol.mesh_numbers,
         num_frequency_points=10,
         is_mesh_symmetry=False,
-        store_dense_gp_map=store_dense_gp_map,
         log_level=1,
     )
-    jdos.run([gp])
+    jdos.run([105])
     # print(", ".join(["%.7f" % fp for fp in jdos.frequency_points]))
     np.testing.assert_allclose(si_freq_points, jdos.frequency_points, atol=1e-5)
     # print(", ".join(["%.7f" % jd for jd in jdos.joint_dos.ravel()]))
@@ -256,8 +247,7 @@ def test_jdso_si_nomeshsym(si_pbesol: Phono3py, gp: int, store_dense_gp_map: boo
     )
 
 
-@pytest.mark.parametrize("gp,store_dense_gp_map", [(105, True)])
-def test_jdos_nacl(nacl_pbe: Phono3py, gp: int, store_dense_gp_map: bool):
+def test_jdos_nacl(nacl_pbe: Phono3py):
     """Test joint-DOS by NaCl."""
     nacl_pbe.mesh_numbers = [9, 9, 9]
     jdos = Phono3pyJointDos(
@@ -267,10 +257,9 @@ def test_jdos_nacl(nacl_pbe: Phono3py, gp: int, store_dense_gp_map: bool):
         mesh=nacl_pbe.mesh_numbers,
         nac_params=nacl_pbe.nac_params,
         num_frequency_points=10,
-        store_dense_gp_map=store_dense_gp_map,
         log_level=1,
     )
-    jdos.run([gp])
+    jdos.run([105])
     # print(", ".join(["%.7f" % fp for fp in jdos.frequency_points]))
     np.testing.assert_allclose(nacl_freq_points, jdos.frequency_points, atol=1e-5)
     # print(", ".join(["%.7f" % jd for jd in jdos.joint_dos.ravel()]))
@@ -279,8 +268,7 @@ def test_jdos_nacl(nacl_pbe: Phono3py, gp: int, store_dense_gp_map: bool):
     )
 
 
-@pytest.mark.parametrize("gp,store_dense_gp_map", [(0, True)])
-def test_jdos_nacl_gamma(nacl_pbe: Phono3py, gp: int, store_dense_gp_map: bool):
+def test_jdos_nacl_gamma(nacl_pbe: Phono3py):
     """Test joint-DOS at Gamma-point by NaCl."""
     nacl_pbe.mesh_numbers = [9, 9, 9]
     jdos = Phono3pyJointDos(
@@ -291,10 +279,9 @@ def test_jdos_nacl_gamma(nacl_pbe: Phono3py, gp: int, store_dense_gp_map: bool):
         nac_params=nacl_pbe.nac_params,
         nac_q_direction=[1, 0, 0],
         num_frequency_points=10,
-        store_dense_gp_map=store_dense_gp_map,
         log_level=1,
     )
-    jdos.run([gp])
+    jdos.run([0])
     # print(", ".join(["%.7f" % fp for fp in jdos.frequency_points]))
     np.testing.assert_allclose(nacl_freq_points_gamma, jdos.frequency_points, atol=1e-5)
     # print(", ".join(["%.7f" % jd for jd in jdos.joint_dos.ravel()]))
@@ -303,8 +290,7 @@ def test_jdos_nacl_gamma(nacl_pbe: Phono3py, gp: int, store_dense_gp_map: bool):
     )
 
 
-@pytest.mark.parametrize("gp,store_dense_gp_map", [(105, True)])
-def test_jdos_nacl_at_300K(nacl_pbe: Phono3py, gp: int, store_dense_gp_map: bool):
+def test_jdos_nacl_at_300K(nacl_pbe: Phono3py):
     """Test joint-DOS at 300K by NaCl."""
     nacl_pbe.mesh_numbers = [9, 9, 9]
     jdos = Phono3pyJointDos(
@@ -317,10 +303,9 @@ def test_jdos_nacl_at_300K(nacl_pbe: Phono3py, gp: int, store_dense_gp_map: bool
         temperatures=[
             300,
         ],
-        store_dense_gp_map=store_dense_gp_map,
         log_level=1,
     )
-    jdos.run([gp])
+    jdos.run([105])
     # print(", ".join(["%.7f" % fp for fp in jdos.frequency_points]))
     np.testing.assert_allclose(
         nacl_freq_points_at_300K, jdos.frequency_points, atol=1e-5
@@ -363,29 +348,22 @@ def test_jdos_nacl_nac_gamma_at_300K_npoints(nacl_pbe: Phono3py):
     )
 
 
-@pytest.mark.parametrize("gp,store_dense_gp_map", [(0, False), (0, True)])
-def test_jdos_nac_direction_phonon_NaCl(
-    nacl_pbe: Phono3py, gp: int, store_dense_gp_map: bool
-):
+def test_jdos_nac_direction_phonon_NaCl(nacl_pbe: Phono3py):
     """Test JDOS of NaCl with nac_q_direction."""
     jdos = _get_jdos(
         nacl_pbe,
         [7, 7, 7],
         nac_params=nacl_pbe.nac_params,
-        store_dense_gp_map=store_dense_gp_map,
     )
     jdos.nac_q_direction = [1, 0, 0]
-    jdos.set_grid_point(gp)
+    jdos.set_grid_point(0)
     frequencies, _, _ = jdos.get_phonons()
     np.testing.assert_allclose(
         frequencies[0], [0, 0, 0, 4.59488262, 4.59488262, 7.41183870], rtol=0, atol=1e-6
     )
 
 
-@pytest.mark.parametrize("gp,store_dense_gp_map", [(0, False), (0, True)])
-def test_jdos_nac_direction_phonon_NaCl_second_error(
-    nacl_pbe: Phono3py, gp: int, store_dense_gp_map: bool
-):
+def test_jdos_nac_direction_phonon_NaCl_second_error(nacl_pbe: Phono3py):
     """Test JDOS of NaCl with nac_q_direction.
 
     Second setting non-gamma grid point must raise exception.
@@ -395,18 +373,14 @@ def test_jdos_nac_direction_phonon_NaCl_second_error(
         nacl_pbe,
         [7, 7, 7],
         nac_params=nacl_pbe.nac_params,
-        store_dense_gp_map=store_dense_gp_map,
     )
     jdos.nac_q_direction = [1, 0, 0]
-    jdos.set_grid_point(gp)
+    jdos.set_grid_point(0)
     with pytest.raises(RuntimeError):
         jdos.set_grid_point(1)
 
 
-@pytest.mark.parametrize("gp1,gp2,store_dense_gp_map", [(0, 1, False), (0, 1, True)])
-def test_jdos_nac_direction_phonon_NaCl_second_no_error(
-    nacl_pbe: Phono3py, gp1: int, gp2: int, store_dense_gp_map: bool
-):
+def test_jdos_nac_direction_phonon_NaCl_second_no_error(nacl_pbe: Phono3py):
     """Test JDOS of NaCl with nac_q_direction.
 
     Second setting non-gamma grid point should not raise exception because
@@ -418,28 +392,25 @@ def test_jdos_nac_direction_phonon_NaCl_second_no_error(
         nacl_pbe,
         [7, 7, 7],
         nac_params=nacl_pbe.nac_params,
-        store_dense_gp_map=store_dense_gp_map,
     )
     jdos.nac_q_direction = [1, 0, 0]
-    jdos.set_grid_point(gp1)
+    jdos.set_grid_point(0)
     jdos.nac_q_direction = None
-    jdos.set_grid_point(gp2)
+    jdos.set_grid_point(1)
     frequencies, _, _ = jdos.get_phonons()
     np.testing.assert_allclose(
         frequencies[0], [0, 0, 0, 4.59488262, 4.59488262, 4.59488262], rtol=0, atol=1e-6
     )
 
 
-@pytest.mark.parametrize("gp,store_dense_gp_map", [(103, False), (105, True)])
-def test_jdos_nac_NaCl_300K_C(nacl_pbe: Phono3py, gp: int, store_dense_gp_map: bool):
+def test_jdos_nac_NaCl_300K_C(nacl_pbe: Phono3py):
     """Test running JDOS of NaCl in C mode."""
     jdos = _get_jdos(
         nacl_pbe,
         [9, 9, 9],
         nac_params=nacl_pbe.nac_params,
-        store_dense_gp_map=store_dense_gp_map,
     )
-    jdos.set_grid_point(gp)
+    jdos.set_grid_point(105)
     jdos.frequency_points = nacl_freq_points_at_300K
     jdos.temperature = 300
     jdos.run_phonon_solver()
@@ -450,16 +421,14 @@ def test_jdos_nac_NaCl_300K_C(nacl_pbe: Phono3py, gp: int, store_dense_gp_map: b
     )
 
 
-@pytest.mark.parametrize("gp,store_dense_gp_map", [(103, False), (105, True)])
-def test_jdos_nac_NaCl_300K_Py(nacl_pbe: Phono3py, gp: int, store_dense_gp_map: bool):
+def test_jdos_nac_NaCl_300K_Py(nacl_pbe: Phono3py):
     """Test running JDOS of NaCl in Py (JDOS) mode."""
     jdos = _get_jdos(
         nacl_pbe,
         [9, 9, 9],
         nac_params=nacl_pbe.nac_params,
-        store_dense_gp_map=store_dense_gp_map,
     )
-    jdos.set_grid_point(gp)
+    jdos.set_grid_point(105)
     jdos.frequency_points = nacl_freq_points_at_300K
     jdos.temperature = 300
     jdos.run_phonon_solver()
@@ -470,16 +439,14 @@ def test_jdos_nac_NaCl_300K_Py(nacl_pbe: Phono3py, gp: int, store_dense_gp_map:
     )
 
 
-@pytest.mark.parametrize("gp,store_dense_gp_map", [(103, False), (105, True)])
-def test_jdos_nac_NaCl_300K_PyPy(nacl_pbe: Phono3py, gp: int, store_dense_gp_map: bool):
+def test_jdos_nac_NaCl_300K_PyPy(nacl_pbe: Phono3py):
     """Test running JDOS of NaCl in Py (JDOS) and Py (tetrahedron) mode."""
     jdos = _get_jdos(
         nacl_pbe,
         [9, 9, 9],
         nac_params=nacl_pbe.nac_params,
-        store_dense_gp_map=store_dense_gp_map,
     )
-    jdos.set_grid_point(gp)
+    jdos.set_grid_point(105)
     jdos.frequency_points = nacl_freq_points_at_300K
     jdos.temperature = 300
     jdos.run_phonon_solver()
@@ -490,12 +457,12 @@ def test_jdos_nac_NaCl_300K_PyPy(nacl_pbe: Phono3py, gp: int, store_dense_gp_map
     )
 
 
-def _get_jdos(ph3: Phono3py, mesh, nac_params=None, store_dense_gp_map=False):
+def _get_jdos(ph3: Phono3py, mesh, nac_params=None):
     bz_grid = BZGrid(
         mesh,
         lattice=ph3.primitive.cell,
         symmetry_dataset=ph3.primitive_symmetry.dataset,
-        store_dense_gp_map=store_dense_gp_map,
+        store_dense_gp_map=True,
     )
     jdos = JointDos(
         ph3.primitive,
@@ -503,7 +470,6 @@ def _get_jdos(ph3: Phono3py, mesh, nac_params=None, store_dense_gp_map=False):
         bz_grid,
         ph3.fc2,
         nac_params=nac_params,
-        store_dense_gp_map=store_dense_gp_map,
         cutoff_frequency=1e-4,
     )
     return jdos
diff --git a/test/phonon3/test_triplets.py b/test/phonon3/test_triplets.py
index eb2647f0..9fd0d8cc 100644
--- a/test/phonon3/test_triplets.py
+++ b/test/phonon3/test_triplets.py
@@ -5,6 +5,7 @@
 from phonopy.structure.atoms import PhonopyAtoms
 from phonopy.structure.symmetry import Symmetry
 
+from phono3py import Phono3py
 from phono3py.phonon3.triplets import (
     _get_BZ_triplets_at_q,
     _get_triplets_reciprocal_mesh_at_q,
@@ -68,7 +69,7 @@ def test_get_triplets_at_q_type1(si_pbesol_111):
     np.testing.assert_equal(weights, weights_ref)
 
 
-def test_get_triplets_at_q_type2(si_pbesol_111):
+def test_get_triplets_at_q_type2(si_pbesol_111: Phono3py):
     """Test triplets under type2 grid."""
     pcell = si_pbesol_111.primitive
     psym = si_pbesol_111.primitive_symmetry

From 1529da23d1106366592d85efe00c1204d0ef5b1f Mon Sep 17 00:00:00 2001
From: Atsushi Togo <atz.togo@gmail.com>
Date: Mon, 25 Dec 2023 15:19:55 +0900
Subject: [PATCH 12/19] Set fc3-r0-average default

---
 c/interaction.c                             |   7 -
 c/real_to_reciprocal.c                      | 161 +++++---
 phono3py/api_phono3py.py                    |   6 -
 phono3py/cui/load.py                        |  64 ++--
 test/conductivity/test_kappa_LBTE.py        |  48 ++-
 test/conductivity/test_kappa_LBTE_Wigner.py |  31 +-
 test/conductivity/test_kappa_RTA.py         | 360 ++++++++----------
 test/conductivity/test_kappa_RTA_Wigner.py  | 373 +++++++++---------
 test/conftest.py                            |  60 ++-
 test/other/test_kaccum.py                   | 394 +++++++++-----------
 10 files changed, 735 insertions(+), 769 deletions(-)

diff --git a/c/interaction.c b/c/interaction.c
index 57ba1e15..bce45e9b 100644
--- a/c/interaction.c
+++ b/c/interaction.c
@@ -196,13 +196,6 @@ static void real_to_normal(double *fc3_normal_squared, const long (*g_pos)[4],
     }
     r2r_real_to_reciprocal(fc3_reciprocal, q_vecs, fc3, is_compact_fc3,
                            atom_triplets, openmp_at_bands);
-    if (atom_triplets->make_r0_average) {
-        for (i = 0; i < num_band * num_band * num_band; i++) {
-            fc3_reciprocal[i] = lapack_make_complex_double(
-                lapack_complex_double_real(fc3_reciprocal[i]) / 3,
-                lapack_complex_double_imag(fc3_reciprocal[i]) / 3);
-        }
-    }
 
 #ifdef MEASURE_R2N
     if (openmp_at_bands && num_triplets > 0) {
diff --git a/c/real_to_reciprocal.c b/c/real_to_reciprocal.c
index 90a75f33..db54dd53 100644
--- a/c/real_to_reciprocal.c
+++ b/c/real_to_reciprocal.c
@@ -43,11 +43,18 @@
 #include "phonoc_array.h"
 #include "phonoc_const.h"
 
-static void real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
-                               const double q_vecs[3][3], const double *fc3,
-                               const long is_compact_fc3,
-                               const AtomTriplets *atom_triplets,
-                               const long openmp_at_bands);
+static void real_to_reciprocal_legacy(lapack_complex_double *fc3_reciprocal,
+                                      const double q_vecs[3][3],
+                                      const double *fc3,
+                                      const long is_compact_fc3,
+                                      const AtomTriplets *atom_triplets,
+                                      const long openmp_at_bands);
+static void real_to_reciprocal_r0_average(lapack_complex_double *fc3_reciprocal,
+                                          const double q_vecs[3][3],
+                                          const double *fc3,
+                                          const long is_compact_fc3,
+                                          const AtomTriplets *atom_triplets,
+                                          const long openmp_at_bands);
 static void real_to_reciprocal_elements(lapack_complex_double *fc3_rec_elem,
                                         const double q1[3], const double q2[3],
                                         const double *fc3,
@@ -70,8 +77,65 @@ void r2r_real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
                             const long is_compact_fc3,
                             const AtomTriplets *atom_triplets,
                             const long openmp_at_bands) {
-    real_to_reciprocal(fc3_reciprocal, q_vecs, fc3, is_compact_fc3,
-                       atom_triplets, openmp_at_bands);
+    long i, num_band;
+
+    if (atom_triplets->make_r0_average) {
+        real_to_reciprocal_r0_average(fc3_reciprocal, q_vecs, fc3,
+                                      is_compact_fc3, atom_triplets,
+                                      openmp_at_bands);
+        num_band = atom_triplets->multi_dims[1] * 3;
+        for (i = 0; i < num_band * num_band * num_band; i++) {
+            fc3_reciprocal[i] = lapack_make_complex_double(
+                lapack_complex_double_real(fc3_reciprocal[i]) / 3,
+                lapack_complex_double_imag(fc3_reciprocal[i]) / 3);
+        }
+    } else {
+        real_to_reciprocal_legacy(fc3_reciprocal, q_vecs, fc3, is_compact_fc3,
+                                  atom_triplets, openmp_at_bands);
+    }
+}
+
+static void real_to_reciprocal_legacy(lapack_complex_double *fc3_reciprocal,
+                                      const double q_vecs[3][3],
+                                      const double *fc3,
+                                      const long is_compact_fc3,
+                                      const AtomTriplets *atom_triplets,
+                                      const long openmp_at_bands) {
+    long i, j, k, l, m, n, ijk;
+    long num_patom, num_band;
+    lapack_complex_double pre_phase_factor, fc3_rec_elem[27], fc3_rec;
+
+    num_patom = atom_triplets->multi_dims[1];
+    num_band = num_patom * 3;
+
+#ifdef _OPENMP
+#pragma omp parallel for private(i, j, k, l, m, n, fc3_rec_elem, fc3_rec, \
+                                     pre_phase_factor) if (openmp_at_bands)
+#endif
+    for (ijk = 0; ijk < num_patom * num_patom * num_patom; ijk++) {
+        i = ijk / (num_patom * num_patom);
+        j = (ijk - (i * num_patom * num_patom)) / num_patom;
+        k = ijk % num_patom;
+
+        pre_phase_factor = get_pre_phase_factor(i, q_vecs, atom_triplets);
+
+        real_to_reciprocal_elements(fc3_rec_elem, q_vecs[1], q_vecs[2], fc3,
+                                    is_compact_fc3, atom_triplets, i, j, k, 0);
+        for (l = 0; l < 3; l++) {
+            for (m = 0; m < 3; m++) {
+                for (n = 0; n < 3; n++) {
+                    fc3_rec = phonoc_complex_prod(
+                        fc3_rec_elem[l * 9 + m * 3 + n], pre_phase_factor);
+                    fc3_reciprocal[(i * 3 + l) * num_band * num_band +
+                                   (j * 3 + m) * num_band + k * 3 + n] =
+                        sum_lapack_complex_double(
+                            fc3_reciprocal[(i * 3 + l) * num_band * num_band +
+                                           (j * 3 + m) * num_band + k * 3 + n],
+                            fc3_rec);
+                }
+            }
+        }
+    }
 }
 
 // Summations are performed with respect to three different lattice reference
@@ -80,11 +144,12 @@ void r2r_real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
 // q-points in triplets used for summation implemented in
 // real_to_reciprocal_elements().
 // --sym-fc3q makes them almost equivalent.
-static void real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
-                               const double q_vecs[3][3], const double *fc3,
-                               const long is_compact_fc3,
-                               const AtomTriplets *atom_triplets,
-                               const long openmp_at_bands) {
+static void real_to_reciprocal_r0_average(lapack_complex_double *fc3_reciprocal,
+                                          const double q_vecs[3][3],
+                                          const double *fc3,
+                                          const long is_compact_fc3,
+                                          const AtomTriplets *atom_triplets,
+                                          const long openmp_at_bands) {
     long i, j, k, l, m, n, ijk;
     long num_patom, num_band;
     lapack_complex_double pre_phase_factor, fc3_rec_elem[27], fc3_rec;
@@ -102,10 +167,8 @@ static void real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
         k = ijk % num_patom;
 
         pre_phase_factor = get_pre_phase_factor(i, q_vecs, atom_triplets);
-
         real_to_reciprocal_elements(fc3_rec_elem, q_vecs[1], q_vecs[2], fc3,
-                                    is_compact_fc3, atom_triplets, i, j, k,
-                                    atom_triplets->make_r0_average);
+                                    is_compact_fc3, atom_triplets, i, j, k, 1);
         for (l = 0; l < 3; l++) {
             for (m = 0; m < 3; m++) {
                 for (n = 0; n < 3; n++) {
@@ -121,46 +184,40 @@ static void real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
             }
         }
 
-        if (atom_triplets->make_r0_average) {
-            real_to_reciprocal_elements(fc3_rec_elem, q_vecs[0], q_vecs[2], fc3,
-                                        is_compact_fc3, atom_triplets, i, j, k,
-                                        2);
-            for (l = 0; l < 3; l++) {
-                for (m = 0; m < 3; m++) {
-                    for (n = 0; n < 3; n++) {
-                        // fc3_rec is stored in a way swapping jm <-> il.
-                        fc3_rec = phonoc_complex_prod(
-                            fc3_rec_elem[l * 9 + m * 3 + n], pre_phase_factor);
-                        fc3_reciprocal[(j * 3 + m) * num_band * num_band +
-                                       (i * 3 + l) * num_band + k * 3 + n] =
-                            sum_lapack_complex_double(
-                                fc3_reciprocal[(j * 3 + m) * num_band *
-                                                   num_band +
-                                               (i * 3 + l) * num_band + k * 3 +
-                                               n],
-                                fc3_rec);
-                    }
+        // fc3_rec is stored in a way swapping jm <-> il.
+        pre_phase_factor = get_pre_phase_factor(j, q_vecs, atom_triplets);
+        real_to_reciprocal_elements(fc3_rec_elem, q_vecs[0], q_vecs[2], fc3,
+                                    is_compact_fc3, atom_triplets, j, i, k, 2);
+        for (l = 0; l < 3; l++) {
+            for (m = 0; m < 3; m++) {
+                for (n = 0; n < 3; n++) {
+                    fc3_rec = phonoc_complex_prod(
+                        fc3_rec_elem[m * 9 + l * 3 + n], pre_phase_factor);
+                    fc3_reciprocal[(i * 3 + l) * num_band * num_band +
+                                   (j * 3 + m) * num_band + k * 3 + n] =
+                        sum_lapack_complex_double(
+                            fc3_reciprocal[(i * 3 + l) * num_band * num_band +
+                                           (j * 3 + m) * num_band + k * 3 + n],
+                            fc3_rec);
                 }
             }
+        }
 
-            real_to_reciprocal_elements(fc3_rec_elem, q_vecs[1], q_vecs[0], fc3,
-                                        is_compact_fc3, atom_triplets, i, j, k,
-                                        3);
-            for (l = 0; l < 3; l++) {
-                for (m = 0; m < 3; m++) {
-                    for (n = 0; n < 3; n++) {
-                        // fc3_rec is stored in a way swapping kn <-> il.
-                        fc3_rec = phonoc_complex_prod(
-                            fc3_rec_elem[l * 9 + m * 3 + n], pre_phase_factor);
-                        fc3_reciprocal[(k * 3 + n) * num_band * num_band +
-                                       (j * 3 + m) * num_band + i * 3 + l] =
-                            sum_lapack_complex_double(
-                                fc3_reciprocal[(k * 3 + n) * num_band *
-                                                   num_band +
-                                               (j * 3 + m) * num_band + i * 3 +
-                                               l],
-                                fc3_rec);
-                    }
+        // fc3_rec is stored in a way swapping kn <-> il.
+        pre_phase_factor = get_pre_phase_factor(k, q_vecs, atom_triplets);
+        real_to_reciprocal_elements(fc3_rec_elem, q_vecs[1], q_vecs[0], fc3,
+                                    is_compact_fc3, atom_triplets, k, j, i, 3);
+        for (l = 0; l < 3; l++) {
+            for (m = 0; m < 3; m++) {
+                for (n = 0; n < 3; n++) {
+                    fc3_rec = phonoc_complex_prod(
+                        fc3_rec_elem[n * 9 + m * 3 + l], pre_phase_factor);
+                    fc3_reciprocal[(i * 3 + l) * num_band * num_band +
+                                   (j * 3 + m) * num_band + k * 3 + n] =
+                        sum_lapack_complex_double(
+                            fc3_reciprocal[(i * 3 + l) * num_band * num_band +
+                                           (j * 3 + m) * num_band + k * 3 + n],
+                            fc3_rec);
                 }
             }
         }
diff --git a/phono3py/api_phono3py.py b/phono3py/api_phono3py.py
index b1c0bd50..dbb4d467 100644
--- a/phono3py/api_phono3py.py
+++ b/phono3py/api_phono3py.py
@@ -231,12 +231,6 @@ def __init__(
         self._use_grg = use_grg
         self._SNF_coordinates = SNF_coordinates
 
-        if not make_r0_average:
-            warnings.warn(
-                "Phono3py init parameter of make_r0_average is deprecated. "
-                "This is always True but exists for backward compatibility.",
-                DeprecationWarning,
-            )
         self._make_r0_average = make_r0_average
 
         self._cutoff_frequency = cutoff_frequency
diff --git a/phono3py/cui/load.py b/phono3py/cui/load.py
index cffeca85..04a42847 100644
--- a/phono3py/cui/load.py
+++ b/phono3py/cui/load.py
@@ -42,6 +42,7 @@
 import phonopy.cui.load_helper as load_helper
 from phonopy.harmonic.force_constants import show_drift_force_constants
 from phonopy.interface.calculator import get_default_physical_units
+from phonopy.structure.atoms import PhonopyAtoms
 from phonopy.structure.cells import determinant
 
 from phono3py import Phono3py
@@ -52,33 +53,36 @@
 
 
 def load(
-    phono3py_yaml=None,  # phono3py.yaml-like must be the first argument.
-    supercell_matrix=None,
-    primitive_matrix=None,
-    phonon_supercell_matrix=None,
-    is_nac=True,
-    calculator=None,
-    unitcell=None,
-    supercell=None,
-    nac_params=None,
-    unitcell_filename=None,
-    supercell_filename=None,
-    born_filename=None,
-    forces_fc3_filename: Optional[Union[os.PathLike, Sequence]] = None,
-    forces_fc2_filename: Optional[Union[os.PathLike, Sequence]] = None,
-    fc3_filename=None,
-    fc2_filename=None,
-    fc_calculator=None,
-    fc_calculator_options=None,
-    factor=None,
-    produce_fc=True,
-    is_symmetry=True,
-    symmetrize_fc=True,
-    is_mesh_symmetry=True,
-    is_compact_fc=False,
-    use_grg=False,
-    symprec=1e-5,
-    log_level=0,
+    phono3py_yaml: Optional[
+        Union[str, bytes, os.PathLike]
+    ] = None,  # phono3py.yaml-like must be the first argument.
+    supercell_matrix: Optional[Union[Sequence, np.ndarray]] = None,
+    primitive_matrix: Optional[Union[Sequence, np.ndarray]] = None,
+    phonon_supercell_matrix: Optional[Union[Sequence, np.ndarray]] = None,
+    is_nac: bool = True,
+    calculator: Optional[str] = None,
+    unitcell: Optional[PhonopyAtoms] = None,
+    supercell: Optional[PhonopyAtoms] = None,
+    nac_params: Optional[dict] = None,
+    unitcell_filename: Optional[Union[str, bytes, os.PathLike]] = None,
+    supercell_filename: Optional[Union[str, bytes, os.PathLike]] = None,
+    born_filename: Optional[Union[str, bytes, os.PathLike]] = None,
+    forces_fc3_filename: Optional[Union[str, bytes, os.PathLike]] = None,
+    forces_fc2_filename: Optional[Union[str, bytes, os.PathLike]] = None,
+    fc3_filename: Optional[Union[str, bytes, os.PathLike]] = None,
+    fc2_filename: Optional[Union[str, bytes, os.PathLike]] = None,
+    fc_calculator: Optional[str] = None,
+    fc_calculator_options: Optional[str] = None,
+    factor: Optional[float] = None,
+    produce_fc: bool = True,
+    is_symmetry: bool = True,
+    symmetrize_fc: bool = True,
+    is_mesh_symmetry: bool = True,
+    is_compact_fc: bool = False,
+    use_grg: bool = False,
+    make_r0_average: bool = True,
+    symprec: float = 1e-5,
+    log_level: int = 0,
 ) -> Phono3py:
     """Create Phono3py instance from parameters and/or input files.
 
@@ -227,6 +231,11 @@ def load(
         cells. Default is False.
     use_grg : bool, optional
         Use generalized regular grid when True. Default is False.
+    make_r0_average : bool, optional
+        fc3 transformation from real to reciprocal space is done
+        around three atoms and averaged when True. Default is False, i.e.,
+        only around the first atom. Setting False is for rough compatibility
+        with v2.x. Default is True.
     symprec : float, optional
         Tolerance used to find crystal symmetry. Default is 1e-5.
     log_level : int, optional
@@ -297,6 +306,7 @@ def load(
         is_symmetry=is_symmetry,
         is_mesh_symmetry=is_mesh_symmetry,
         use_grg=use_grg,
+        make_r0_average=make_r0_average,
         calculator=calculator,
         log_level=log_level,
     )
diff --git a/test/conductivity/test_kappa_LBTE.py b/test/conductivity/test_kappa_LBTE.py
index 02132e8f..b7715791 100644
--- a/test/conductivity/test_kappa_LBTE.py
+++ b/test/conductivity/test_kappa_LBTE.py
@@ -3,15 +3,13 @@
 
 from phono3py.api_phono3py import Phono3py
 
-si_pbesol_kappa_LBTE = [111.117, 111.117, 111.117, 0, 0, 0]
-si_pbesol_kappa_LBTE_redcol = [63.019, 63.019, 63.019, 0, 0, 0]
-aln_lda_kappa_LBTE = [2.313066e02, 2.313066e02, 2.483627e02, 0, 0, 0]
-aln_lda_kappa_LBTE_with_sigma = [2.500303e02, 2.500303e02, 2.694047e02, 0, 0, 0]
-aln_lda_kappa_LBTE_with_r0_ave = [2.342499e02, 2.342499e02, 2.540009e02, 0, 0, 0]
-
 
 def test_kappa_LBTE(si_pbesol: Phono3py):
     """Test for symmetry reduced collision matrix."""
+    if si_pbesol._make_r0_average:
+        ref_kappa = [110.896, 110.896, 110.896, 0, 0, 0]
+    else:
+        ref_kappa = [111.149, 111.149, 111.149, 0, 0, 0]
     si_pbesol.mesh_numbers = [9, 9, 9]
     si_pbesol.init_phph_interaction()
     si_pbesol.run_thermal_conductivity(
@@ -21,11 +19,16 @@ def test_kappa_LBTE(si_pbesol: Phono3py):
         ],
     )
     kappa = si_pbesol.thermal_conductivity.kappa.ravel()
-    np.testing.assert_allclose(si_pbesol_kappa_LBTE, kappa, atol=0.5)
+    np.testing.assert_allclose(ref_kappa, kappa, atol=0.3)
 
 
 def test_kappa_LBTE_full_colmat(si_pbesol: Phono3py):
     """Test for full collision matrix."""
+    if si_pbesol._make_r0_average:
+        ref_kappa = [62.497, 62.497, 62.497, 0, 0, 0]
+    else:
+        ref_kappa = [62.777, 62.777, 62.777, 0, 0, 0]
+
     si_pbesol.mesh_numbers = [5, 5, 5]
     si_pbesol.init_phph_interaction()
     si_pbesol.run_thermal_conductivity(
@@ -36,31 +39,18 @@ def test_kappa_LBTE_full_colmat(si_pbesol: Phono3py):
         is_reducible_collision_matrix=True,
     )
     kappa = si_pbesol.thermal_conductivity.kappa.ravel()
-    np.testing.assert_allclose(si_pbesol_kappa_LBTE_redcol, kappa, atol=0.5)
+    np.testing.assert_allclose(ref_kappa, kappa, atol=0.3)
 
 
 def test_kappa_LBTE_aln(aln_lda: Phono3py):
     """Test direct solution by AlN."""
-    aln_lda.mesh_numbers = [7, 7, 5]
-    aln_lda.init_phph_interaction()
-    aln_lda.run_thermal_conductivity(
-        is_LBTE=True,
-        temperatures=[
-            300,
-        ],
-    )
-    kappa = aln_lda.thermal_conductivity.kappa.ravel()
-    # print(", ".join([f"{k:e}" for k in kappa]))
-    np.testing.assert_allclose(aln_lda_kappa_LBTE, kappa, atol=0.5)
-
+    if aln_lda._make_r0_average:
+        ref_kappa = [234.141, 234.141, 254.006, 0, 0, 0]
+    else:
+        ref_kappa = [231.191, 231.191, 248.367, 0, 0, 0]
 
-def test_kappa_LBTE_aln_with_r0_ave(aln_lda: Phono3py):
-    """Test direct solution by AlN."""
     aln_lda.mesh_numbers = [7, 7, 5]
-    make_r0_average_orig = aln_lda._make_r0_average
-    aln_lda._make_r0_average = True
     aln_lda.init_phph_interaction()
-    aln_lda._make_r0_average = make_r0_average_orig
     aln_lda.run_thermal_conductivity(
         is_LBTE=True,
         temperatures=[
@@ -69,11 +59,15 @@ def test_kappa_LBTE_aln_with_r0_ave(aln_lda: Phono3py):
     )
     kappa = aln_lda.thermal_conductivity.kappa.ravel()
     # print(", ".join([f"{k:e}" for k in kappa]))
-    np.testing.assert_allclose(aln_lda_kappa_LBTE_with_r0_ave, kappa, atol=0.5)
+    np.testing.assert_allclose(ref_kappa, kappa, atol=0.3)
 
 
 def test_kappa_LBTE_aln_with_sigma(aln_lda: Phono3py):
     """Test direct solution by AlN."""
+    if aln_lda._make_r0_average:
+        ref_kappa = [254.111, 254.111, 271.406, 0, 0, 0]
+    else:
+        ref_kappa = [250.030, 250.030, 269.405, 0, 0, 0]
     aln_lda.sigmas = [
         0.1,
     ]
@@ -91,4 +85,4 @@ def test_kappa_LBTE_aln_with_sigma(aln_lda: Phono3py):
     aln_lda.sigmas = None
     aln_lda.sigma_cutoff = None
     # print(", ".join([f"{k:e}" for k in kappa]))
-    np.testing.assert_allclose(aln_lda_kappa_LBTE_with_sigma, kappa, atol=0.5)
+    np.testing.assert_allclose(ref_kappa, kappa, atol=0.3)
diff --git a/test/conductivity/test_kappa_LBTE_Wigner.py b/test/conductivity/test_kappa_LBTE_Wigner.py
index 73375593..f4b805fe 100644
--- a/test/conductivity/test_kappa_LBTE_Wigner.py
+++ b/test/conductivity/test_kappa_LBTE_Wigner.py
@@ -1,19 +1,19 @@
 """Tests for direct solution of LBTE."""
 import numpy as np
+import pytest
 
 from phono3py.api_phono3py import Phono3py
 
-si_pbesol_kappa_P_LBTE = [111.123, 111.123, 111.123, 0, 0, 0]  # old value 111.117
-si_pbesol_kappa_C = [0.167, 0.167, 0.167, 0.000, 0.000, 0.000]
-
-si_pbesol_kappa_P_LBTE_redcol = [62.783, 62.783, 62.783, 0, 0, 0]  # old value 63.019
-si_pbesol_kappa_C_redcol = (
-    -1
-)  # coherences conductivity is not implemented for is_reducible_collision_matrix=True,
-
 
 def test_kappa_LBTE(si_pbesol: Phono3py):
     """Test for symmetry reduced collision matrix."""
+    if si_pbesol._make_r0_average:
+        ref_kappa_P_LBTE = [110.896, 110.896, 110.896, 0, 0, 0]
+        ref_kappa_C = [0.166, 0.166, 0.166, 0.000, 0.000, 0.000]
+    else:
+        ref_kappa_P_LBTE = [111.149, 111.149, 111.149, 0, 0, 0]
+        ref_kappa_C = [0.166, 0.166, 0.166, 0.000, 0.000, 0.000]
+
     si_pbesol.mesh_numbers = [9, 9, 9]
     si_pbesol.init_phph_interaction()
     si_pbesol.run_thermal_conductivity(
@@ -26,14 +26,20 @@ def test_kappa_LBTE(si_pbesol: Phono3py):
     # kappa = si_pbesol.thermal_conductivity.kappa.ravel()
     kappa_P = si_pbesol.thermal_conductivity.kappa_P_exact.ravel()
     kappa_C = si_pbesol.thermal_conductivity.kappa_C.ravel()
-    np.testing.assert_allclose(si_pbesol_kappa_P_LBTE, kappa_P, atol=0.5)
-    np.testing.assert_allclose(si_pbesol_kappa_C, kappa_C, atol=0.02)
+    np.testing.assert_allclose(ref_kappa_P_LBTE, kappa_P, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_C, kappa_C, atol=0.02)
 
 
-'''
-#coherences conductivity is not implemented for is_reducible_collision_matrix=True,
+@pytest.mark.skip(
+    reason=(
+        "coherences conductivity is not implemented for "
+        "is_reducible_collision_matrix=True"
+    )
+)
 def test_kappa_LBTE_full_colmat(si_pbesol: Phono3py):
     """Test for full collision matrix."""
+    si_pbesol_kappa_P_LBTE_redcol = [62.783, 62.783, 62.783, 0, 0, 0]
+    si_pbesol_kappa_C_redcol = -1
     si_pbesol.mesh_numbers = [5, 5, 5]
     si_pbesol.init_phph_interaction()
     si_pbesol.run_thermal_conductivity(
@@ -47,4 +53,3 @@ def test_kappa_LBTE_full_colmat(si_pbesol: Phono3py):
     kappa_C = si_pbesol.thermal_conductivity.kappa_C.ravel()
     np.testing.assert_allclose(si_pbesol_kappa_P_LBTE_redcol, kappa_P, atol=0.5)
     np.testing.assert_allclose(si_pbesol_kappa_C_redcol, kappa_C, atol=0.02)
-'''
diff --git a/test/conductivity/test_kappa_RTA.py b/test/conductivity/test_kappa_RTA.py
index 07dcc56c..3c667d98 100644
--- a/test/conductivity/test_kappa_RTA.py
+++ b/test/conductivity/test_kappa_RTA.py
@@ -1,131 +1,132 @@
 """Test for Conductivity_RTA.py."""
+import itertools
+
 import numpy as np
 import pytest
 
 from phono3py import Phono3py
 
-si_pbesol_kappa_RTA = [107.991, 107.991, 107.991, 0, 0, 0]
-si_pbesol_kappa_RTA_with_sigmas = [109.6985, 109.6985, 109.6985, 0, 0, 0]
-si_pbesol_kappa_RTA_iso = [96.92419, 96.92419, 96.92419, 0, 0, 0]
-si_pbesol_kappa_RTA_with_sigmas_iso = [96.03248, 96.03248, 96.03248, 0, 0, 0]
-si_pbesol_kappa_RTA_si_nosym = [
-    38.242347,
-    38.700219,
-    39.198018,
-    0.3216,
-    0.207731,
-    0.283,
-]
-si_pbesol_kappa_RTA_si_nomeshsym = [81.31304, 81.31304, 81.31304, 0, 0, 0]
-si_pbesol_kappa_RTA_grg = [93.99526, 93.99526, 93.99526, 0, 0, 0]
-si_pbesol_kappa_RTA_grg_iso = [104.281556, 104.281556, 104.281556, 0, 0, 0]
-si_pbesol_kappa_RTA_grg_sigma_iso = [107.2834, 107.2834, 107.2834, 0, 0, 0]
-nacl_pbe_kappa_RTA = [7.72798252, 7.72798252, 7.72798252, 0, 0, 0]
-nacl_pbe_kappa_RTA_with_sigma = [7.71913708, 7.71913708, 7.71913708, 0, 0, 0]
-
-
-aln_lda_kappa_RTA = [203.304059, 203.304059, 213.003125, 0, 0, 0]
-aln_lda_kappa_RTA_r0_ave = [2.06489355e02, 2.06489355e02, 2.19821864e02, 0, 0, 0]
-aln_lda_kappa_RTA_with_sigmas = [213.820000, 213.820000, 224.800121, 0, 0, 0]
-aln_lda_kappa_RTA_with_sigmas_r0_ave = [
-    2.17597885e02,
-    2.17597885e02,
-    2.30098660e02,
-    0,
-    0,
-    0,
-]
-
-
-@pytest.mark.parametrize("openmp_per_triplets", [True, False])
+
+@pytest.mark.parametrize(
+    "openmp_per_triplets,is_full_pp,is_compact_fc",
+    itertools.product([False, True], [False, True], [False, True]),
+)
 def test_kappa_RTA_si(
     si_pbesol: Phono3py,
+    si_pbesol_compact_fc: Phono3py,
     openmp_per_triplets: bool,
+    is_full_pp: bool,
+    is_compact_fc: bool,
 ):
     """Test RTA by Si."""
+    if is_compact_fc:
+        ph3 = si_pbesol_compact_fc
+    else:
+        ph3 = si_pbesol
+    if ph3._make_r0_average:
+        if is_compact_fc:
+            ref_kappa_RTA = [107.794, 107.794, 107.794, 0, 0, 0]
+        else:
+            ref_kappa_RTA = [107.694, 107.694, 107.694, 0, 0, 0]
+    else:
+        if is_compact_fc:
+            ref_kappa_RTA = [107.956, 107.956, 107.956, 0, 0, 0]
+        else:
+            ref_kappa_RTA = [107.844, 107.844, 107.844, 0, 0, 0]
+
     kappa = _get_kappa(
-        si_pbesol,
+        ph3,
         [9, 9, 9],
+        is_full_pp=is_full_pp,
         openmp_per_triplets=openmp_per_triplets,
     ).ravel()
-    np.testing.assert_allclose(si_pbesol_kappa_RTA, kappa, atol=0.5)
-
-
-@pytest.mark.parametrize("openmp_per_triplets", [True, False])
-def test_kappa_RTA_si_full_pp(si_pbesol: Phono3py, openmp_per_triplets: bool):
-    """Test RTA with full-pp by Si."""
-    kappa = _get_kappa(
-        si_pbesol, [9, 9, 9], is_full_pp=True, openmp_per_triplets=openmp_per_triplets
-    ).ravel()
-    np.testing.assert_allclose(si_pbesol_kappa_RTA, kappa, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_RTA, kappa, atol=0.5)
 
 
 def test_kappa_RTA_si_iso(si_pbesol: Phono3py):
     """Test RTA with isotope scattering by Si."""
+    if si_pbesol._make_r0_average:
+        ref_kappa_RTA_iso = [97.296, 97.296, 97.296, 0, 0, 0]
+    else:
+        ref_kappa_RTA_iso = [97.346, 97.346, 97.346, 0, 0, 0]
+
     kappa = _get_kappa(si_pbesol, [9, 9, 9], is_isotope=True).ravel()
-    np.testing.assert_allclose(si_pbesol_kappa_RTA_iso, kappa, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_RTA_iso, kappa, atol=0.5)
 
 
-@pytest.mark.parametrize("openmp_per_triplets", [True, False])
-def test_kappa_RTA_si_with_sigma(si_pbesol: Phono3py, openmp_per_triplets: bool):
+@pytest.mark.parametrize(
+    "openmp_per_triplets,is_full_pp", itertools.product([False, True], [False, True])
+)
+def test_kappa_RTA_si_with_sigma(
+    si_pbesol: Phono3py, openmp_per_triplets: bool, is_full_pp: bool
+):
     """Test RTA with smearing method by Si."""
+    if si_pbesol._make_r0_average:
+        ref_kappa_RTA_with_sigmas = [109.999, 109.999, 109.999, 0, 0, 0]
+    else:
+        ref_kappa_RTA_with_sigmas = [109.699, 109.699, 109.699, 0, 0, 0]
+
     si_pbesol.sigmas = [
         0.1,
     ]
     kappa = _get_kappa(
-        si_pbesol, [9, 9, 9], openmp_per_triplets=openmp_per_triplets
+        si_pbesol,
+        [9, 9, 9],
+        is_full_pp=is_full_pp,
+        openmp_per_triplets=openmp_per_triplets,
     ).ravel()
-    np.testing.assert_allclose(si_pbesol_kappa_RTA_with_sigmas, kappa, atol=0.5)
-    si_pbesol.sigmas = None
-
-
-def test_kappa_RTA_si_with_sigma_full_pp(si_pbesol: Phono3py):
-    """Test RTA with smearing method and full-pp by Si."""
-    si_pbesol.sigmas = [
-        0.1,
-    ]
-    kappa = _get_kappa(si_pbesol, [9, 9, 9], is_full_pp=True).ravel()
-    print(kappa)
-    np.testing.assert_allclose(si_pbesol_kappa_RTA_with_sigmas, kappa, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_RTA_with_sigmas, kappa, atol=0.5)
     si_pbesol.sigmas = None
 
 
 def test_kappa_RTA_si_with_sigma_iso(si_pbesol: Phono3py):
     """Test RTA with smearing method and isotope scattering by Si."""
+    if si_pbesol._make_r0_average:
+        ref_kappa_RTA_with_sigmas_iso = [96.368, 96.368, 96.368, 0, 0, 0]
+    else:
+        ref_kappa_RTA_with_sigmas_iso = [96.032, 96.032, 96.032, 0, 0, 0]
+
     si_pbesol.sigmas = [
         0.1,
     ]
     kappa = _get_kappa(si_pbesol, [9, 9, 9], is_isotope=True).ravel()
-    np.testing.assert_allclose(si_pbesol_kappa_RTA_with_sigmas_iso, kappa, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_RTA_with_sigmas_iso, kappa, atol=0.5)
     si_pbesol.sigmas = None
 
 
-def test_kappa_RTA_si_compact_fc(si_pbesol_compact_fc: Phono3py):
-    """Test RTA with compact-fc by Si."""
-    kappa = _get_kappa(si_pbesol_compact_fc, [9, 9, 9]).ravel()
-    np.testing.assert_allclose(si_pbesol_kappa_RTA, kappa, atol=0.5)
-
-
 def test_kappa_RTA_si_nosym(si_pbesol: Phono3py, si_pbesol_nosym: Phono3py):
     """Test RTA without considering symmetry by Si."""
+    if si_pbesol_nosym._make_r0_average:
+        ref_kappa_RTA_si_nosym = [38.315, 38.616, 39.093, 0.221, 0.166, 0.284]
+    else:
+        ref_kappa_RTA_si_nosym = [38.342, 38.650, 39.105, 0.224, 0.170, 0.288]
+
     si_pbesol_nosym.fc2 = si_pbesol.fc2
     si_pbesol_nosym.fc3 = si_pbesol.fc3
     kappa = _get_kappa(si_pbesol_nosym, [4, 4, 4]).reshape(-1, 3).sum(axis=1)
-    kappa_ref = np.reshape(si_pbesol_kappa_RTA_si_nosym, (-1, 3)).sum(axis=1)
+    kappa_ref = np.reshape(ref_kappa_RTA_si_nosym, (-1, 3)).sum(axis=1)
     np.testing.assert_allclose(kappa_ref / 3, kappa / 3, atol=0.5)
 
 
 def test_kappa_RTA_si_nomeshsym(si_pbesol: Phono3py, si_pbesol_nomeshsym: Phono3py):
     """Test RTA without considering mesh symmetry by Si."""
+
+    if si_pbesol_nomeshsym._make_r0_average:
+        ref_kappa_RTA_si_nomeshsym = [81.147, 81.147, 81.147, 0.000, 0.000, 0.000]
+    else:
+        ref_kappa_RTA_si_nomeshsym = [81.263, 81.263, 81.263, 0.000, 0.000, 0.000]
     si_pbesol_nomeshsym.fc2 = si_pbesol.fc2
     si_pbesol_nomeshsym.fc3 = si_pbesol.fc3
     kappa = _get_kappa(si_pbesol_nomeshsym, [7, 7, 7]).ravel()
-    kappa_ref = si_pbesol_kappa_RTA_si_nomeshsym
-    np.testing.assert_allclose(kappa_ref, kappa, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_RTA_si_nomeshsym, kappa, atol=0.5)
 
 
 def test_kappa_RTA_si_grg(si_pbesol_grg: Phono3py):
     """Test RTA by Si with GR-grid."""
+    if si_pbesol_grg._make_r0_average:
+        ref_kappa_RTA_grg = [94.293, 94.293, 94.293, 0, 0, 0]
+    else:
+        ref_kappa_RTA_grg = [94.306, 94.306, 94.306, 0, 0, 0]
     mesh = 20
     ph3 = si_pbesol_grg
     ph3.mesh_numbers = mesh
@@ -150,11 +151,16 @@ def test_kappa_RTA_si_grg(si_pbesol_grg: Phono3py):
     Q = ph3.grid.Q
     np.testing.assert_equal(np.dot(P, np.dot(A, Q)), np.diag(D_diag))
 
-    np.testing.assert_allclose(si_pbesol_kappa_RTA_grg, kappa, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_RTA_grg, kappa, atol=0.5)
 
 
 def test_kappa_RTA_si_grg_iso(si_pbesol_grg: Phono3py):
     """Test RTA with isotope scattering by Si with GR-grid.."""
+    if si_pbesol_grg._make_r0_average:
+        ref_kappa_RTA_grg_iso = [104.290, 104.290, 104.290, 0, 0, 0]
+    else:
+        ref_kappa_RTA_grg_iso = [104.425, 104.425, 104.425, 0, 0, 0]
+
     mesh = 30
     ph3 = si_pbesol_grg
     ph3.mesh_numbers = mesh
@@ -166,12 +172,16 @@ def test_kappa_RTA_si_grg_iso(si_pbesol_grg: Phono3py):
         is_isotope=True,
     )
     kappa = ph3.thermal_conductivity.kappa.ravel()
-    np.testing.assert_allclose(si_pbesol_kappa_RTA_grg_iso, kappa, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_RTA_grg_iso, kappa, atol=0.5)
     np.testing.assert_equal(ph3.grid.grid_matrix, [[-6, 6, 6], [6, -6, 6], [6, 6, -6]])
 
 
 def test_kappa_RTA_si_grg_sigma_iso(si_pbesol_grg: Phono3py):
     """Test RTA with isotope scattering by Si with GR-grid.."""
+    if si_pbesol_grg._make_r0_average:
+        ref_kappa_RTA_grg_sigma_iso = [107.264, 107.264, 107.264, 0, 0, 0]
+    else:
+        ref_kappa_RTA_grg_sigma_iso = [107.283, 107.283, 107.283, 0, 0, 0]
     mesh = 30
     ph3 = si_pbesol_grg
     ph3.sigmas = [
@@ -186,7 +196,7 @@ def test_kappa_RTA_si_grg_sigma_iso(si_pbesol_grg: Phono3py):
         is_isotope=True,
     )
     kappa = ph3.thermal_conductivity.kappa.ravel()
-    np.testing.assert_allclose(si_pbesol_kappa_RTA_grg_sigma_iso, kappa, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_RTA_grg_sigma_iso, kappa, atol=0.5)
     ph3.sigmas = None
 
 
@@ -204,166 +214,112 @@ def test_kappa_RTA_si_N_U(si_pbesol):
         is_N_U=is_N_U,
     )
     gN, gU = ph3.thermal_conductivity.get_gamma_N_U()
-
-    gN_ref = [
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.07402084,
-        0.07402084,
-        0.07402084,
-        0.00078535,
-        0.00078535,
-        0.00917995,
-        0.02178049,
-        0.04470075,
-        0.04470075,
-        0.00173337,
-        0.00173337,
-        0.01240191,
-        0.00198981,
-        0.03165195,
-        0.03165195,
-        0.00224713,
-        0.00224713,
-        0.00860026,
-        0.03083611,
-        0.03083611,
-        0.02142118,
-        0.00277534,
-        0.00330170,
-        0.02727451,
-        0.00356415,
-        0.01847744,
-        0.01320643,
-        0.00155072,
-        0.00365611,
-        0.01641919,
-        0.00650083,
-        0.02576069,
-        0.01161589,
-        0.00411969,
-        0.00411969,
-        0.00168211,
-        0.00168211,
-        0.01560092,
-        0.01560092,
-        0.00620091,
-        0.00620091,
-        0.03764912,
-        0.03764912,
-        0.02668523,
-        0.02668523,
-    ]
-    gU_ref = [
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00015178,
-        0.00015178,
-        0.00076936,
-        0.00727539,
-        0.00113112,
-        0.00113112,
-        0.00022696,
-        0.00022696,
-        0.00072558,
-        0.00000108,
-        0.00021968,
-        0.00021968,
-        0.00079397,
-        0.00079397,
-        0.00111068,
-        0.00424761,
-        0.00424761,
-        0.00697760,
-        0.00221593,
-        0.00259510,
-        0.01996296,
-        0.00498962,
-        0.01258375,
-        0.00513825,
-        0.00148802,
-        0.00161955,
-        0.01589219,
-        0.00646134,
-        0.00577275,
-        0.00849711,
-        0.00313208,
-        0.00313208,
-        0.00036610,
-        0.00036610,
-        0.01135335,
-        0.01135335,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-    ]
+    # for line in gN.reshape(-1, 6):
+    #     print("[", ",".join([f"{val:.8f}" for val in line]), "],")
+    # for line in gU.reshape(-1, 6):
+    #     print("[", ",".join([f"{val:.8f}" for val in line]), "],")
+
+    if si_pbesol._make_r0_average:
+        gN_ref = [
+            [0.00000000, 0.00000000, 0.00000000, 0.07898606, 0.07898606, 0.07898606],
+            [0.00079647, 0.00079647, 0.00913611, 0.01911102, 0.04553001, 0.04553001],
+            [0.00173868, 0.00173868, 0.01404937, 0.00201732, 0.03354033, 0.03354033],
+            [0.00223616, 0.00223616, 0.01039331, 0.02860916, 0.02860916, 0.01987485],
+            [0.00291788, 0.00356241, 0.02858543, 0.00367742, 0.02065990, 0.01533763],
+            [0.00146333, 0.00343175, 0.01596851, 0.00626596, 0.02431620, 0.01091592],
+            [0.00396766, 0.00396766, 0.00159161, 0.00159161, 0.01479018, 0.01479018],
+            [0.00682740, 0.00682740, 0.03983399, 0.03983399, 0.02728522, 0.02728522],
+        ]
+        gU_ref = [
+            [0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000],
+            [0.00015184, 0.00015184, 0.00075965, 0.00736940, 0.00114177, 0.00114177],
+            [0.00022400, 0.00022400, 0.00072237, 0.00000112, 0.00022016, 0.00022016],
+            [0.00079188, 0.00079188, 0.00106579, 0.00418717, 0.00418717, 0.00712761],
+            [0.00219252, 0.00262840, 0.01927670, 0.00491388, 0.01254730, 0.00519414],
+            [0.00146999, 0.00168024, 0.01596274, 0.00641979, 0.00597353, 0.00859841],
+            [0.00307881, 0.00307881, 0.00036554, 0.00036554, 0.01176737, 0.01176737],
+            [0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000],
+        ]
+    else:
+        gN_ref = [
+            [0.00000000, 0.00000000, 0.00000000, 0.07832198, 0.07832198, 0.07832198],
+            [0.00079578, 0.00079578, 0.00909025, 0.01917012, 0.04557656, 0.04557656],
+            [0.00176235, 0.00176235, 0.01414436, 0.00204092, 0.03361112, 0.03361112],
+            [0.00221919, 0.00221919, 0.01020133, 0.02889554, 0.02889554, 0.01995543],
+            [0.00292189, 0.00356099, 0.02855954, 0.00370530, 0.02071850, 0.01533334],
+            [0.00147656, 0.00342335, 0.01589430, 0.00630792, 0.02427768, 0.01099287],
+            [0.00400675, 0.00400675, 0.00162186, 0.00162186, 0.01478489, 0.01478489],
+            [0.00676576, 0.00676576, 0.03984290, 0.03984290, 0.02715102, 0.02715102],
+        ]
+        gU_ref = [
+            [0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000],
+            [0.00015178, 0.00015178, 0.00076936, 0.00727539, 0.00113112, 0.00113112],
+            [0.00022696, 0.00022696, 0.00072558, 0.00000108, 0.00021968, 0.00021968],
+            [0.00079397, 0.00079397, 0.00111068, 0.00424761, 0.00424761, 0.00697760],
+            [0.00219456, 0.00261878, 0.01928629, 0.00490046, 0.01249235, 0.00517685],
+            [0.00149539, 0.00161230, 0.01594274, 0.00653088, 0.00593572, 0.00849890],
+            [0.00311169, 0.00311169, 0.00036610, 0.00036610, 0.01171667, 0.01171667],
+            [0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000],
+        ]
 
     # print(np.sum(gN), np.sum(gU))
     np.testing.assert_allclose(
-        np.sum([gN_ref, gU_ref], axis=0), gN.ravel() + gU.ravel(), atol=1e-2
+        np.sum([np.ravel(gN_ref), np.ravel(gU_ref)], axis=0),
+        gN.ravel() + gU.ravel(),
+        atol=1e-2,
     )
-    np.testing.assert_allclose(gN_ref, gN.ravel(), atol=1e-2)
-    np.testing.assert_allclose(gU_ref, gU.ravel(), atol=1e-2)
+    np.testing.assert_allclose(np.ravel(gN_ref), gN.ravel(), atol=1e-3)
+    np.testing.assert_allclose(np.ravel(gU_ref), gU.ravel(), atol=1e-3)
 
 
 def test_kappa_RTA_nacl(nacl_pbe: Phono3py):
     """Test RTA by NaCl."""
+    if nacl_pbe._make_r0_average:
+        ref_kappa_RTA = [7.881, 7.881, 7.881, 0, 0, 0]
+    else:
+        ref_kappa_RTA = [7.741, 7.741, 7.741, 0, 0, 0]
     kappa = _get_kappa(nacl_pbe, [9, 9, 9]).ravel()
-    np.testing.assert_allclose(nacl_pbe_kappa_RTA, kappa, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_RTA, kappa, atol=0.5)
 
 
 def test_kappa_RTA_nacl_with_sigma(nacl_pbe: Phono3py):
     """Test RTA with smearing method by NaCl."""
+    if nacl_pbe._make_r0_average:
+        ref_kappa_RTA_with_sigma = [7.895, 7.895, 7.895, 0, 0, 0]
+    else:
+        ref_kappa_RTA_with_sigma = [7.719, 7.719, 7.719, 0, 0, 0]
     nacl_pbe.sigmas = [
         0.1,
     ]
     nacl_pbe.sigma_cutoff = 3
     kappa = _get_kappa(nacl_pbe, [9, 9, 9]).ravel()
-    np.testing.assert_allclose(nacl_pbe_kappa_RTA_with_sigma, kappa, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_RTA_with_sigma, kappa, atol=0.5)
     nacl_pbe.sigmas = None
     nacl_pbe.sigma_cutoff = None
 
 
 def test_kappa_RTA_aln(aln_lda: Phono3py):
     """Test RTA by AlN."""
+    if aln_lda._make_r0_average:
+        ref_kappa_RTA = [206.379, 206.379, 219.786, 0, 0, 0]
+    else:
+        ref_kappa_RTA = [203.278, 203.278, 212.965, 0, 0, 0]
     kappa = _get_kappa(aln_lda, [7, 7, 5]).ravel()
-    np.testing.assert_allclose(aln_lda_kappa_RTA, kappa, atol=0.5)
-
-
-def test_kappa_RTA_aln_with_r0_ave(aln_lda: Phono3py):
-    """Test RTA by AlN."""
-    kappa = _get_kappa(aln_lda, [7, 7, 5], make_r0_average=True).ravel()
-    np.testing.assert_allclose(aln_lda_kappa_RTA_r0_ave, kappa, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_RTA, kappa, atol=0.5)
 
 
 def test_kappa_RTA_aln_with_sigma(aln_lda: Phono3py):
     """Test RTA with smearing method by AlN."""
+    if aln_lda._make_r0_average:
+        ref_kappa_RTA_with_sigmas = [217.598, 217.598, 230.099, 0, 0, 0]
+    else:
+        ref_kappa_RTA_with_sigmas = [213.820, 213.820, 224.800, 0, 0, 0]
     aln_lda.sigmas = [
         0.1,
     ]
     aln_lda.sigma_cutoff = 3
     kappa = _get_kappa(aln_lda, [7, 7, 5]).ravel()
-    np.testing.assert_allclose(aln_lda_kappa_RTA_with_sigmas, kappa, atol=0.5)
-    aln_lda.sigmas = None
-    aln_lda.sigma_cutoff = None
-
-
-def test_kappa_RTA_aln_with_sigma_and_r0_ave(aln_lda: Phono3py):
-    """Test RTA with smearing method by AlN."""
-    aln_lda.sigmas = [
-        0.1,
-    ]
-    aln_lda.sigma_cutoff = 3
-    kappa = _get_kappa(aln_lda, [7, 7, 5], make_r0_average=True).ravel()
-    np.testing.assert_allclose(aln_lda_kappa_RTA_with_sigmas_r0_ave, kappa, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_RTA_with_sigmas, kappa, atol=0.5)
     aln_lda.sigmas = None
     aln_lda.sigma_cutoff = None
 
@@ -374,13 +330,9 @@ def _get_kappa(
     is_isotope=False,
     is_full_pp=False,
     openmp_per_triplets=None,
-    make_r0_average=False,
 ):
     ph3.mesh_numbers = mesh
-    make_r0_average_orig = ph3._make_r0_average
-    ph3._make_r0_average = make_r0_average
     ph3.init_phph_interaction(openmp_per_triplets=openmp_per_triplets)
-    ph3._make_r0_average = make_r0_average_orig
     ph3.run_thermal_conductivity(
         temperatures=[
             300,
diff --git a/test/conductivity/test_kappa_RTA_Wigner.py b/test/conductivity/test_kappa_RTA_Wigner.py
index 7e27ffac..38881d8a 100644
--- a/test/conductivity/test_kappa_RTA_Wigner.py
+++ b/test/conductivity/test_kappa_RTA_Wigner.py
@@ -1,127 +1,132 @@
 """Test for Conductivity_RTA.py."""
-import numpy as np
-
-# first list is k_P, second list is k_C
-si_pbesol_kappa_P_RTA = [108.723, 108.723, 108.723, 0.000, 0.000, 0.000]
-si_pbesol_kappa_C = [0.167, 0.167, 0.167, 0.000, 0.000, 0.000]
-
-si_pbesol_kappa_P_RTA_iso = [98.008, 98.008, 98.008, 0.000, 0.000, 0.000]
-si_pbesol_kappa_C_iso = [0.177, 0.177, 0.177, 0.000, 0.000, 0.000]
-
-si_pbesol_kappa_P_RTA_with_sigmas = [110.534, 110.534, 110.534, 0, 0, 0]
-si_pbesol_kappa_C_with_sigmas = [0.163, 0.163, 0.163, 0.000, 0.000, 0.000]
-
-si_pbesol_kappa_P_RTA_with_sigmas_iso = [97.268, 97.268, 97.268, 0, 0, 0]
-si_pbesol_kappa_C_with_sigmas_iso = [0.179, 0.179, 0.179, 0.000, 0.000, 0.000]
-
-si_pbesol_kappa_P_RTA_si_nosym = [39.325, 39.323, 39.496, -0.004, 0.020, 0.018]
-
-si_pbesol_kappa_C_si_nosym = [0.009, 0.009, 0.009, 0.000, 0.000, 0.000]
-
-si_pbesol_kappa_P_RTA_si_nomeshsym = [39.411, 39.411, 39.411, 0, 0, 0]
-si_pbesol_kappa_C_si_nomeshsym = [0.009, 0.009, 0.009, 0.000, 0.000, 0.000]
-
-nacl_pbe_kappa_P_RTA = [7.753, 7.753, 7.753, 0.000, 0.000, 0.000]
-nacl_pbe_kappa_C = [0.081, 0.081, 0.081, 0.000, 0.000, 0.000]
+import itertools
 
-nacl_pbe_kappa_RTA_with_sigma = [7.742, 7.742, 7.742, 0, 0, 0]  # old value 7.71913708
-nacl_pbe_kappa_C_with_sigma = [0.081, 0.081, 0.081, 0.000, 0.000, 0.000]
-
-aln_lda_kappa_P_RTA = [203.304, 203.304, 213.003, 0, 0, 0]
-aln_lda_kappa_C = [0.084, 0.084, 0.037, 0, 0, 0]
+import numpy as np
+import pytest
 
-aln_lda_kappa_P_RTA_with_sigmas = [213.820000, 213.820000, 224.800000, 0, 0, 0]
-aln_lda_kappa_C_with_sigmas = [0.084, 0.084, 0.036, 0, 0, 0]
+from phono3py import Phono3py
 
 
-def test_kappa_RTA_si(si_pbesol):
+@pytest.mark.parametrize(
+    "is_full_pp,is_compact_fc", itertools.product([False, True], [False, True])
+)
+def test_kappa_RTA_si(
+    si_pbesol: Phono3py, si_pbesol_compact_fc: Phono3py, is_full_pp: bool, is_compact_fc
+):
     """Test RTA by Si."""
-    kappa_P_RTA, kappa_C = _get_kappa_RTA(si_pbesol, [9, 9, 9])
-    np.testing.assert_allclose(si_pbesol_kappa_P_RTA, kappa_P_RTA, atol=0.5)
-    np.testing.assert_allclose(si_pbesol_kappa_C, kappa_C, atol=0.02)
-
-
-def test_kappa_RTA_si_full_pp(si_pbesol):
-    """Test RTA with full-pp by Si."""
-    kappa_P_RTA, kappa_C = _get_kappa_RTA(si_pbesol, [9, 9, 9], is_full_pp=True)
-    np.testing.assert_allclose(si_pbesol_kappa_P_RTA, kappa_P_RTA, atol=0.5)
-    np.testing.assert_allclose(si_pbesol_kappa_C, kappa_C, atol=0.02)
-
-
-def test_kappa_RTA_si_iso(si_pbesol):
+    if is_compact_fc:
+        ph3 = si_pbesol_compact_fc
+    else:
+        ph3 = si_pbesol
+    if ph3._make_r0_average:
+        if is_compact_fc:
+            ref_kappa_P_RTA = [108.428, 108.428, 108.428, 0.000, 0.000, 0.000]
+            ref_kappa_C = [0.167, 0.167, 0.167, 0.000, 0.000, 0.000]
+        else:
+            ref_kappa_P_RTA = [108.527, 108.527, 108.527, 0.000, 0.000, 0.000]
+            ref_kappa_C = [0.166, 0.166, 0.166, 0.000, 0.000, 0.000]
+    else:
+        if is_compact_fc:
+            ref_kappa_P_RTA = [108.573, 108.573, 108.573, 0.000, 0.000, 0.000]
+            ref_kappa_C = [0.166, 0.166, 0.166, 0.000, 0.000, 0.000]
+        else:
+            ref_kappa_P_RTA = [108.684, 108.684, 108.684, 0.000, 0.000, 0.000]
+            ref_kappa_C = [0.166, 0.166, 0.166, 0.000, 0.000, 0.000]
+
+    kappa_P_RTA, kappa_C = _get_kappa_RTA(ph3, [9, 9, 9], is_full_pp=is_full_pp)
+    np.testing.assert_allclose(ref_kappa_P_RTA, kappa_P_RTA, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_C, kappa_C, atol=0.02)
+
+
+def test_kappa_RTA_si_iso(si_pbesol: Phono3py):
     """Test RTA with isotope scattering by Si."""
+    if si_pbesol._make_r0_average:
+        ref_kappa_P_RTA_iso = [98.026, 98.026, 98.026, 0.000, 0.000, 0.000]
+        ref_kappa_C_iso = [0.177, 0.177, 0.177, 0.000, 0.000, 0.000]
+    else:
+        ref_kappa_P_RTA_iso = [98.072, 98.072, 98.072, 0.000, 0.000, 0.000]
+        ref_kappa_C_iso = [0.177, 0.177, 0.177, 0.000, 0.000, 0.000]
+
     kappa_P_RTA, kappa_C = _get_kappa_RTA(si_pbesol, [9, 9, 9], is_isotope=True)
-    np.testing.assert_allclose(si_pbesol_kappa_P_RTA_iso, kappa_P_RTA, atol=0.5)
-    np.testing.assert_allclose(si_pbesol_kappa_C_iso, kappa_C, atol=0.02)
+    np.testing.assert_allclose(ref_kappa_P_RTA_iso, kappa_P_RTA, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_C_iso, kappa_C, atol=0.02)
 
 
-def test_kappa_RTA_si_with_sigma(si_pbesol):
+@pytest.mark.parametrize("is_full_pp", [False, True])
+def test_kappa_RTA_si_with_sigma(si_pbesol: Phono3py, is_full_pp: bool):
     """Test RTA with smearing method by Si."""
-    si_pbesol.sigmas = [
-        0.1,
-    ]
-    kappa_P_RTA, kappa_C = _get_kappa_RTA(si_pbesol, [9, 9, 9])
-    np.testing.assert_allclose(si_pbesol_kappa_P_RTA_with_sigmas, kappa_P_RTA, atol=0.5)
-    np.testing.assert_allclose(si_pbesol_kappa_C_with_sigmas, kappa_C, atol=0.02)
-    si_pbesol.sigmas = None
-
+    if si_pbesol._make_r0_average:
+        ref_kappa_P_RTA_with_sigmas = [110.857, 110.857, 110.857, 0, 0, 0]
+        ref_kappa_C_with_sigmas = [0.163, 0.163, 0.163, 0.000, 0.000, 0.000]
+    else:
+        ref_kappa_P_RTA_with_sigmas = [110.534, 110.534, 110.534, 0, 0, 0]
+        ref_kappa_C_with_sigmas = [0.162, 0.162, 0.162, 0.000, 0.000, 0.000]
 
-def test_kappa_RTA_si_with_sigma_full_pp(si_pbesol):
-    """Test RTA with smearing method and full-pp by Si."""
     si_pbesol.sigmas = [
         0.1,
     ]
-    kappa_P_RTA, kappa_C = _get_kappa_RTA(si_pbesol, [9, 9, 9], is_full_pp=True)
-    np.testing.assert_allclose(si_pbesol_kappa_P_RTA_with_sigmas, kappa_P_RTA, atol=0.5)
-    np.testing.assert_allclose(si_pbesol_kappa_C_with_sigmas, kappa_C, atol=0.02)
+    kappa_P_RTA, kappa_C = _get_kappa_RTA(si_pbesol, [9, 9, 9], is_full_pp=is_full_pp)
+    np.testing.assert_allclose(ref_kappa_P_RTA_with_sigmas, kappa_P_RTA, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_C_with_sigmas, kappa_C, atol=0.02)
     si_pbesol.sigmas = None
 
 
-def test_kappa_RTA_si_with_sigma_iso(si_pbesol):
+def test_kappa_RTA_si_with_sigma_iso(si_pbesol: Phono3py):
     """Test RTA with smearing method and isotope scattering by Si."""
+    if si_pbesol._make_r0_average:
+        ref_kappa_P_RTA_with_sigmas_iso = [97.203, 97.203, 97.203, 0, 0, 0]
+        ref_kappa_C_with_sigmas_iso = [0.176, 0.176, 0.176, 0.000, 0.000, 0.000]
+    else:
+        ref_kappa_P_RTA_with_sigmas_iso = [96.847, 96.847, 96.847, 0, 0, 0]
+        ref_kappa_C_with_sigmas_iso = [0.176, 0.176, 0.176, 0.000, 0.000, 0.000]
+
     si_pbesol.sigmas = [
         0.1,
     ]
     kappa_P_RTA, kappa_C = _get_kappa_RTA(si_pbesol, [9, 9, 9], is_isotope=True)
-    np.testing.assert_allclose(
-        si_pbesol_kappa_P_RTA_with_sigmas_iso, kappa_P_RTA, atol=0.5
-    )
-    np.testing.assert_allclose(si_pbesol_kappa_C_with_sigmas_iso, kappa_C, atol=0.02)
+    np.testing.assert_allclose(ref_kappa_P_RTA_with_sigmas_iso, kappa_P_RTA, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_C_with_sigmas_iso, kappa_C, atol=0.02)
     si_pbesol.sigmas = None
 
 
-def test_kappa_RTA_si_compact_fc(si_pbesol_compact_fc):
-    """Test RTA with compact-fc by Si."""
-    kappa_P_RTA, kappa_C = _get_kappa_RTA(si_pbesol_compact_fc, [9, 9, 9])
-    np.testing.assert_allclose(si_pbesol_kappa_P_RTA, kappa_P_RTA, atol=0.5)
-    np.testing.assert_allclose(si_pbesol_kappa_C, kappa_C, atol=0.02)
+def test_kappa_RTA_si_nosym(si_pbesol: Phono3py, si_pbesol_nosym: Phono3py):
+    """Test RTA without considering symmetry by Si."""
 
+    if si_pbesol_nosym._make_r0_average:
+        ref_kappa_P_RTA_si_nosym = [39.396, 39.222, 39.368, -0.096, -0.022, 0.026]
+        ref_kappa_C_si_nosym = [0.009, 0.009, 0.009, 0.000, 0.000, 0.000]
+    else:
+        ref_kappa_P_RTA_si_nosym = [39.430, 39.259, 39.381, -0.096, -0.019, 0.028]
+        ref_kappa_C_si_nosym = [0.009, 0.009, 0.009, 0.000, 0.000, 0.000]
 
-def test_kappa_RTA_si_nosym(si_pbesol, si_pbesol_nosym):
-    """Test RTA without considering symmetry by Si."""
     si_pbesol_nosym.fc2 = si_pbesol.fc2
     si_pbesol_nosym.fc3 = si_pbesol.fc3
     kappa_P_RTA, kappa_C = _get_kappa_RTA(si_pbesol_nosym, [4, 4, 4])
     kappa_P_RTA_r = kappa_P_RTA.reshape(-1, 3).sum(axis=1)
     kappa_C_r = kappa_C.reshape(-1, 3).sum(axis=1)
-    kappa_P_ref = np.reshape(si_pbesol_kappa_P_RTA_si_nosym, (-1, 3)).sum(axis=1)
-    kappa_C_ref = np.reshape(si_pbesol_kappa_C_si_nosym, (-1, 3)).sum(axis=1)
+    kappa_P_ref = np.reshape(ref_kappa_P_RTA_si_nosym, (-1, 3)).sum(axis=1)
+    kappa_C_ref = np.reshape(ref_kappa_C_si_nosym, (-1, 3)).sum(axis=1)
     np.testing.assert_allclose(kappa_P_ref / 3, kappa_P_RTA_r / 3, atol=0.8)
     np.testing.assert_allclose(kappa_C_ref / 3, kappa_C_r / 3, atol=0.02)
 
 
-def test_kappa_RTA_si_nomeshsym(si_pbesol, si_pbesol_nomeshsym):
+def test_kappa_RTA_si_nomeshsym(si_pbesol: Phono3py, si_pbesol_nomeshsym: Phono3py):
     """Test RTA without considering mesh symmetry by Si."""
+    if si_pbesol_nomeshsym._make_r0_average:
+        ref_kappa_P_RTA_si_nomeshsym = [39.321, 39.321, 39.321, 0, 0, 0]
+        ref_kappa_C_si_nomeshsym = [0.009, 0.009, 0.009, 0.000, 0.000, 0.000]
+    else:
+        ref_kappa_P_RTA_si_nomeshsym = [39.332, 39.332, 39.332, 0, 0, 0]
+        ref_kappa_C_si_nomeshsym = [0.009, 0.009, 0.009, 0.000, 0.000, 0.000]
+
     si_pbesol_nomeshsym.fc2 = si_pbesol.fc2
     si_pbesol_nomeshsym.fc3 = si_pbesol.fc3
     kappa_P_RTA, kappa_C = _get_kappa_RTA(si_pbesol_nomeshsym, [4, 4, 4])
-    np.testing.assert_allclose(
-        si_pbesol_kappa_P_RTA_si_nomeshsym, kappa_P_RTA, atol=1.0
-    )
-    np.testing.assert_allclose(si_pbesol_kappa_C_si_nomeshsym, kappa_C, atol=0.02)
+    np.testing.assert_allclose(ref_kappa_P_RTA_si_nomeshsym, kappa_P_RTA, atol=1.0)
+    np.testing.assert_allclose(ref_kappa_C_si_nomeshsym, kappa_C, atol=0.02)
 
 
-def test_kappa_RTA_si_N_U(si_pbesol):
+def test_kappa_RTA_si_N_U(si_pbesol: Phono3py):
     """Test RTA with N and U scatterings by Si."""
     ph3 = si_pbesol
     mesh = [4, 4, 4]
@@ -137,156 +142,130 @@ def test_kappa_RTA_si_N_U(si_pbesol):
     )
     gN, gU = ph3.thermal_conductivity.get_gamma_N_U()
 
-    gN_ref = [
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.07402084,
-        0.07402084,
-        0.07402084,
-        0.00078535,
-        0.00078535,
-        0.00917995,
-        0.02178049,
-        0.04470075,
-        0.04470075,
-        0.00173337,
-        0.00173337,
-        0.01240191,
-        0.00198981,
-        0.03165195,
-        0.03165195,
-        0.00224713,
-        0.00224713,
-        0.00860026,
-        0.03083611,
-        0.03083611,
-        0.02142118,
-        0.00277534,
-        0.00330170,
-        0.02727451,
-        0.00356415,
-        0.01847744,
-        0.01320643,
-        0.00155072,
-        0.00365611,
-        0.01641919,
-        0.00650083,
-        0.02576069,
-        0.01161589,
-        0.00411969,
-        0.00411969,
-        0.00168211,
-        0.00168211,
-        0.01560092,
-        0.01560092,
-        0.00620091,
-        0.00620091,
-        0.03764912,
-        0.03764912,
-        0.02668523,
-        0.02668523,
-    ]
-    gU_ref = [
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00015178,
-        0.00015178,
-        0.00076936,
-        0.00727539,
-        0.00113112,
-        0.00113112,
-        0.00022696,
-        0.00022696,
-        0.00072558,
-        0.00000108,
-        0.00021968,
-        0.00021968,
-        0.00079397,
-        0.00079397,
-        0.00111068,
-        0.00424761,
-        0.00424761,
-        0.00697760,
-        0.00221593,
-        0.00259510,
-        0.01996296,
-        0.00498962,
-        0.01258375,
-        0.00513825,
-        0.00148802,
-        0.00161955,
-        0.01589219,
-        0.00646134,
-        0.00577275,
-        0.00849711,
-        0.00313208,
-        0.00313208,
-        0.00036610,
-        0.00036610,
-        0.01135335,
-        0.01135335,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-    ]
+    # for line in gU.reshape(-1, 6):
+    #     print("[", ",".join([f"{val:.8f}" for val in line]), "],")
+    if si_pbesol._make_r0_average:
+        gN_ref = [
+            [0.0, 0.0, 0.0, 0.07898606, 0.07898606, 0.07898606],
+            [0.00079647, 0.00079647, 0.00913611, 0.01911102, 0.04553001, 0.04553001],
+            [0.00173868, 0.00173868, 0.01404937, 0.00201732, 0.03354033, 0.03354033],
+            [0.00223616, 0.00223616, 0.01039331, 0.02860916, 0.02860916, 0.01987485],
+            [0.00291788, 0.00356241, 0.02858543, 0.00367742, 0.0206599, 0.01533763],
+            [0.00146333, 0.00343175, 0.01596851, 0.00626596, 0.0243162, 0.01091592],
+            [0.00396766, 0.00396766, 0.00159161, 0.00159161, 0.01479018, 0.01479018],
+            [0.0068274, 0.0068274, 0.03983399, 0.03983399, 0.02728522, 0.02728522],
+        ]
+        gU_ref = [
+            [0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000],
+            [0.00015184, 0.00015184, 0.00075965, 0.00736940, 0.00114177, 0.00114177],
+            [0.00022400, 0.00022400, 0.00072237, 0.00000112, 0.00022016, 0.00022016],
+            [0.00079188, 0.00079188, 0.00106579, 0.00418717, 0.00418717, 0.00712761],
+            [0.00219252, 0.00262840, 0.01927670, 0.00491388, 0.01254730, 0.00519414],
+            [0.00146999, 0.00168024, 0.01596274, 0.00641979, 0.00597353, 0.00859841],
+            [0.00307881, 0.00307881, 0.00036554, 0.00036554, 0.01176737, 0.01176737],
+            [0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000],
+        ]
+    else:
+        gN_ref = [
+            [0.0, 0.0, 0.0, 0.07832198, 0.07832198, 0.07832198],
+            [0.00079578, 0.00079578, 0.00909025, 0.01917012, 0.04557656, 0.04557656],
+            [0.00176235, 0.00176235, 0.01414436, 0.00204092, 0.03361112, 0.03361112],
+            [0.00221919, 0.00221919, 0.01020133, 0.02889554, 0.02889554, 0.01995543],
+            [0.00292189, 0.00356099, 0.02855954, 0.0037053, 0.0207185, 0.01533334],
+            [0.00147656, 0.00342335, 0.0158943, 0.00630792, 0.02427768, 0.01099287],
+            [0.00400675, 0.00400675, 0.00162186, 0.00162186, 0.01478489, 0.01478489],
+            [0.00676576, 0.00676576, 0.0398429, 0.0398429, 0.02715102, 0.02715102],
+        ]
+        gU_ref = [
+            [0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000],
+            [0.00015178, 0.00015178, 0.00076936, 0.00727539, 0.00113112, 0.00113112],
+            [0.00022696, 0.00022696, 0.00072558, 0.00000108, 0.00021968, 0.00021968],
+            [0.00079397, 0.00079397, 0.00111068, 0.00424761, 0.00424761, 0.00697760],
+            [0.00219456, 0.00261878, 0.01928629, 0.00490046, 0.01249235, 0.00517685],
+            [0.00149539, 0.00161230, 0.01594274, 0.00653088, 0.00593572, 0.00849890],
+            [0.00311169, 0.00311169, 0.00036610, 0.00036610, 0.01171667, 0.01171667],
+            [0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000],
+        ]
 
     # print(np.sum(gN), np.sum(gU))
     np.testing.assert_allclose(
-        np.sum([gN_ref, gU_ref], axis=0), gN.ravel() + gU.ravel(), atol=1e-2
+        np.sum([np.ravel(gN_ref), np.ravel(gU_ref)], axis=0),
+        gN.ravel() + gU.ravel(),
+        atol=1e-2,
     )
-    np.testing.assert_allclose(gN_ref, gN.ravel(), atol=1e-2)
-    np.testing.assert_allclose(gU_ref, gU.ravel(), atol=1e-2)
+    np.testing.assert_allclose(np.ravel(gN_ref), gN.ravel(), atol=1e-3)
+    np.testing.assert_allclose(np.ravel(gU_ref), gU.ravel(), atol=1e-3)
 
 
-def test_kappa_RTA_nacl(nacl_pbe):
+def test_kappa_RTA_nacl(nacl_pbe: Phono3py):
     """Test RTA by NaCl."""
+    if nacl_pbe._make_r0_average:
+        ref_kappa_P_RTA = [7.907, 7.907, 7.907, 0.000, 0.000, 0.000]
+        ref_kappa_C = [0.080, 0.080, 0.080, 0.000, 0.000, 0.000]
+    else:
+        ref_kappa_P_RTA = [7.766, 7.766, 7.766, 0.000, 0.000, 0.000]
+        ref_kappa_C = [0.080, 0.080, 0.080, 0.000, 0.000, 0.000]
+
     kappa_P_RTA, kappa_C = _get_kappa_RTA(nacl_pbe, [9, 9, 9])
-    np.testing.assert_allclose(nacl_pbe_kappa_P_RTA, kappa_P_RTA, atol=0.5)
-    np.testing.assert_allclose(nacl_pbe_kappa_C, kappa_C, atol=0.02)
+    np.testing.assert_allclose(ref_kappa_P_RTA, kappa_P_RTA, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_C, kappa_C, atol=0.02)
 
 
-def test_kappa_RTA_nacl_with_sigma(nacl_pbe):
+def test_kappa_RTA_nacl_with_sigma(nacl_pbe: Phono3py):
     """Test RTA with smearing method by NaCl."""
+    if nacl_pbe._make_r0_average:
+        ref_kappa_RTA_with_sigma = [7.918, 7.918, 7.918, 0, 0, 0]
+        ref_kappa_C_with_sigma = [0.081, 0.081, 0.081, 0.000, 0.000, 0.000]
+    else:
+        ref_kappa_RTA_with_sigma = [7.742, 7.742, 7.742, 0, 0, 0]
+        ref_kappa_C_with_sigma = [0.081, 0.081, 0.081, 0.000, 0.000, 0.000]
+
     nacl_pbe.sigmas = [
         0.1,
     ]
     nacl_pbe.sigma_cutoff = 3
     kappa_P_RTA, kappa_C = _get_kappa_RTA(nacl_pbe, [9, 9, 9])
-    np.testing.assert_allclose(nacl_pbe_kappa_RTA_with_sigma, kappa_P_RTA, atol=0.5)
-    np.testing.assert_allclose(nacl_pbe_kappa_C_with_sigma, kappa_C, atol=0.02)
+    np.testing.assert_allclose(ref_kappa_RTA_with_sigma, kappa_P_RTA, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_C_with_sigma, kappa_C, atol=0.02)
     nacl_pbe.sigmas = None
     nacl_pbe.sigma_cutoff = None
 
 
-def test_kappa_RTA_aln(aln_lda):
+def test_kappa_RTA_aln(aln_lda: Phono3py):
     """Test RTA by AlN."""
+    if aln_lda._make_r0_average:
+        ref_kappa_P_RTA = [206.379, 206.379, 219.786, 0, 0, 0]
+        ref_kappa_C = [0.083, 0.083, 0.037, 0, 0, 0]
+    else:
+        ref_kappa_P_RTA = [203.278, 203.278, 212.965, 0, 0, 0]
+        ref_kappa_C = [0.083, 0.083, 0.037, 0, 0, 0]
+
     kappa_P_RTA, kappa_C = _get_kappa_RTA(aln_lda, [7, 7, 5])
-    np.testing.assert_allclose(aln_lda_kappa_P_RTA, kappa_P_RTA, atol=0.5)
-    np.testing.assert_allclose(aln_lda_kappa_C, kappa_C, atol=0.02)
+    np.testing.assert_allclose(ref_kappa_P_RTA, kappa_P_RTA, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_C, kappa_C, atol=0.02)
 
 
-def test_kappa_RTA_aln_with_sigma(aln_lda):
+def test_kappa_RTA_aln_with_sigma(aln_lda: Phono3py):
     """Test RTA with smearing method by AlN."""
+    if aln_lda._make_r0_average:
+        ref_kappa_P_RTA_with_sigmas = [217.598, 217.598, 230.099, 0, 0, 0]
+        ref_kappa_C_with_sigmas = [0.084, 0.084, 0.036, 0, 0, 0]
+    else:
+        ref_kappa_P_RTA_with_sigmas = [213.820, 213.820, 224.800, 0, 0, 0]
+        ref_kappa_C_with_sigmas = [0.084, 0.084, 0.036, 0, 0, 0]
+
     aln_lda.sigmas = [
         0.1,
     ]
     aln_lda.sigma_cutoff = 3
     kappa_P_RTA, kappa_C = _get_kappa_RTA(aln_lda, [7, 7, 5])
-    np.testing.assert_allclose(aln_lda_kappa_P_RTA_with_sigmas, kappa_P_RTA, atol=0.5)
-    np.testing.assert_allclose(aln_lda_kappa_C_with_sigmas, kappa_C, atol=0.02)
+    np.testing.assert_allclose(ref_kappa_P_RTA_with_sigmas, kappa_P_RTA, atol=0.5)
+    np.testing.assert_allclose(ref_kappa_C_with_sigmas, kappa_C, atol=0.02)
     aln_lda.sigmas = None
     aln_lda.sigma_cutoff = None
 
 
-def _get_kappa_RTA(ph3, mesh, is_isotope=False, is_full_pp=False):
+def _get_kappa_RTA(ph3: Phono3py, mesh, is_isotope=False, is_full_pp=False):
     ph3.mesh_numbers = mesh
     ph3.init_phph_interaction()
     ph3.run_thermal_conductivity(
diff --git a/test/conftest.py b/test/conftest.py
index cca29787..3bb8515d 100644
--- a/test/conftest.py
+++ b/test/conftest.py
@@ -58,10 +58,11 @@ def si_pbesol(request) -> Phono3py:
     """
     yaml_filename = cwd / "phono3py_si_pbesol.yaml"
     forces_fc3_filename = cwd / "FORCES_FC3_si_pbesol"
-    # enable_v2 = request.config.getoption("--v2")
+    enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
         forces_fc3_filename=forces_fc3_filename,
+        make_r0_average=not enable_v2,
         log_level=1,
     )
 
@@ -77,11 +78,12 @@ def si_pbesol_grg(request) -> Phono3py:
     """
     yaml_filename = cwd / "phono3py_si_pbesol.yaml"
     forces_fc3_filename = cwd / "FORCES_FC3_si_pbesol"
-    # enable_v2 = request.config.getoption("--v2")
+    enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
         forces_fc3_filename=forces_fc3_filename,
         use_grg=True,
+        make_r0_average=not enable_v2,
         log_level=1,
     )
 
@@ -96,12 +98,13 @@ def si_pbesol_nosym(request) -> Phono3py:
     """
     yaml_filename = cwd / "phono3py_si_pbesol.yaml"
     forces_fc3_filename = cwd / "FORCES_FC3_si_pbesol"
-    # enable_v2 = request.config.getoption("--v2")
+    enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
         forces_fc3_filename=forces_fc3_filename,
         is_symmetry=False,
         produce_fc=False,
+        make_r0_average=not enable_v2,
         log_level=1,
     )
 
@@ -116,12 +119,13 @@ def si_pbesol_nomeshsym(request) -> Phono3py:
     """
     yaml_filename = cwd / "phono3py_si_pbesol.yaml"
     forces_fc3_filename = cwd / "FORCES_FC3_si_pbesol"
-    # enable_v2 = request.config.getoption("--v2")
+    enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
         forces_fc3_filename=forces_fc3_filename,
         is_mesh_symmetry=False,
         produce_fc=False,
+        make_r0_average=not enable_v2,
         log_level=1,
     )
 
@@ -136,11 +140,12 @@ def si_pbesol_compact_fc(request) -> Phono3py:
     """
     yaml_filename = cwd / "phono3py_si_pbesol.yaml"
     forces_fc3_filename = cwd / "FORCES_FC3_si_pbesol"
-    # enable_v2 = request.config.getoption("--v2")
+    enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
         forces_fc3_filename=forces_fc3_filename,
         is_compact_fc=True,
+        make_r0_average=not enable_v2,
         log_level=1,
     )
 
@@ -154,9 +159,10 @@ def si_pbesol_111(request) -> Phono3py:
 
     """
     yaml_filename = cwd / "phono3py_params_Si111.yaml"
-    # enable_v2 = request.config.getoption("--v2")
+    enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
+        make_r0_average=not enable_v2,
         log_level=1,
     )
 
@@ -173,10 +179,11 @@ def si_pbesol_111_alm(request) -> Phono3py:
     pytest.importorskip("alm")
 
     yaml_filename = cwd / "phono3py_params_Si111.yaml"
-    # enable_v2 = request.config.getoption("--v2")
+    enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
         fc_calculator="alm",
+        make_r0_average=not enable_v2,
         log_level=1,
     )
 
@@ -203,9 +210,10 @@ def si_pbesol_111_222_fd(request) -> Phono3py:
 
     """
     yaml_filename = cwd / "phono3py_params_Si-111-222.yaml"
-    # enable_v2 = request.config.getoption("--v2")
+    enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
+        make_r0_average=not enable_v2,
         log_level=1,
     )
 
@@ -222,10 +230,11 @@ def si_pbesol_111_222_alm(request) -> Phono3py:
     pytest.importorskip("alm")
 
     yaml_filename = cwd / "phono3py_params_Si-111-222.yaml"
-    # enable_v2 = request.config.getoption("--v2")
+    enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
         fc_calculator="alm",
+        make_r0_average=not enable_v2,
         log_level=1,
     )
 
@@ -242,10 +251,11 @@ def si_pbesol_111_222_alm_fd(request) -> Phono3py:
     pytest.importorskip("alm")
 
     yaml_filename = cwd / "phono3py_params_Si-111-222.yaml"
-    # enable_v2 = request.config.getoption("--v2")
+    enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
         fc_calculator="alm|",
+        make_r0_average=not enable_v2,
         log_level=1,
     )
 
@@ -262,10 +272,11 @@ def si_pbesol_111_222_fd_alm(request) -> Phono3py:
     pytest.importorskip("alm")
 
     yaml_filename = cwd / "phono3py_params_Si-111-222.yaml"
-    # enable_v2 = request.config.getoption("--v2")
+    enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
         fc_calculator="|alm",
+        make_r0_average=not enable_v2,
         log_level=1,
     )
 
@@ -283,11 +294,12 @@ def si_pbesol_111_222_alm_cutoff(request) -> Phono3py:
     pytest.importorskip("alm")
 
     yaml_filename = cwd / "phono3py_params_Si-111-222.yaml"
-    # enable_v2 = request.config.getoption("--v2")
+    enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
         fc_calculator="alm",
         fc_calculator_options="cutoff = 3",
+        make_r0_average=not enable_v2,
         log_level=1,
     )
 
@@ -305,11 +317,12 @@ def si_pbesol_111_222_alm_cutoff_fc2(request) -> Phono3py:
     pytest.importorskip("alm")
 
     yaml_filename = cwd / "phono3py_params_Si-111-222.yaml"
-    # enable_v2 = request.config.getoption("--v2")
+    enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
         fc_calculator="alm",
         fc_calculator_options="cutoff = 3|",
+        make_r0_average=not enable_v2,
         log_level=1,
     )
 
@@ -327,11 +340,12 @@ def si_pbesol_111_222_alm_cutoff_fc3(request) -> Phono3py:
     pytest.importorskip("alm")
 
     yaml_filename = cwd / "phono3py_params_Si-111-222.yaml"
-    # enable_v2 = request.config.getoption("--v2")
+    enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
         fc_calculator="alm",
         fc_calculator_options="|cutoff = 3",
+        make_r0_average=not enable_v2,
         log_level=1,
     )
 
@@ -345,9 +359,10 @@ def nacl_pbe(request) -> Phono3py:
 
     """
     yaml_filename = cwd / "phono3py_params_NaCl222.yaml.xz"
-    # enable_v2 = request.config.getoption("--v2")
+    enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
+        make_r0_average=not enable_v2,
         log_level=1,
     )
 
@@ -361,10 +376,11 @@ def nacl_pbe_compact_fc(request) -> Phono3py:
 
     """
     yaml_filename = cwd / "phono3py_params_NaCl222.yaml.xz"
-    # enable_v2 = request.config.getoption("--v2")
+    enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
         is_compact_fc=True,
+        make_r0_average=not enable_v2,
         log_level=1,
     )
 
@@ -377,10 +393,11 @@ def nacl_pbe_cutoff_fc3(request) -> Phono3py:
 
     """
     yaml_filename = cwd / "phono3py_params_NaCl222.yaml.xz"
-    # enable_v2 = request.config.getoption("--v2")
+    enable_v2 = request.config.getoption("--v2")
     ph3 = phono3py.load(
         yaml_filename,
         produce_fc=False,
+        make_r0_average=not enable_v2,
         log_level=1,
     )
     forces = ph3.forces
@@ -409,10 +426,11 @@ def nacl_pbe_cutoff_fc3_all_forces(request) -> Phono3py:
 
     """
     yaml_filename = cwd / "phono3py_params_NaCl222.yaml.xz"
-    # enable_v2 = request.config.getoption("--v2")
+    enable_v2 = request.config.getoption("--v2")
     ph3 = phono3py.load(
         yaml_filename,
         produce_fc=False,
+        make_r0_average=not enable_v2,
         log_level=1,
     )
     forces = ph3.forces
@@ -432,10 +450,11 @@ def nacl_pbe_cutoff_fc3_compact_fc(request) -> Phono3py:
 
     """
     yaml_filename = cwd / "phono3py_params_NaCl222.yaml.xz"
-    # enable_v2 = request.config.getoption("--v2")
+    enable_v2 = request.config.getoption("--v2")
     ph3 = phono3py.load(
         yaml_filename,
         produce_fc=False,
+        make_r0_average=not enable_v2,
         log_level=1,
     )
     forces = ph3.forces
@@ -454,9 +473,10 @@ def aln_lda(request) -> Phono3py:
 
     """
     yaml_filename = cwd / "phono3py_params_AlN332.yaml.xz"
-    # enable_v2 = request.config.getoption("--v2")
+    enable_v2 = request.config.getoption("--v2")
     return phono3py.load(
         yaml_filename,
+        make_r0_average=not enable_v2,
         log_level=1,
     )
 
diff --git a/test/other/test_kaccum.py b/test/other/test_kaccum.py
index 7ab33c9f..7b0f1586 100644
--- a/test/other/test_kaccum.py
+++ b/test/other/test_kaccum.py
@@ -5,199 +5,6 @@
 from phono3py.other.kaccum import GammaDOSsmearing, KappaDOS, get_mfp
 from phono3py.phonon.grid import get_ir_grid_points
 
-kappados_si = [
-    -0.0000002,
-    0.0000000,
-    0.0000000,
-    1.6966400,
-    2.1977566,
-    5.1814323,
-    3.3932803,
-    25.8022392,
-    15.5096766,
-    5.0899206,
-    56.6994259,
-    19.4995156,
-    6.7865608,
-    68.7759426,
-    3.2465477,
-    8.4832011,
-    72.8398965,
-    1.6583881,
-    10.1798413,
-    74.8143686,
-    0.7945952,
-    11.8764816,
-    77.2489625,
-    5.4385183,
-    13.5731219,
-    80.9162245,
-    0.5998735,
-    15.2697621,
-    81.4303646,
-    0.0000000,
-]
-mfpdos_si = [
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    806.8089241,
-    33.7703552,
-    0.0225548,
-    1613.6178483,
-    45.0137786,
-    0.0103479,
-    2420.4267724,
-    53.3456168,
-    0.0106724,
-    3227.2356966,
-    62.4915811,
-    0.0107850,
-    4034.0446207,
-    69.8839011,
-    0.0075919,
-    4840.8535449,
-    74.8662085,
-    0.0049228,
-    5647.6624690,
-    78.2273252,
-    0.0035758,
-    6454.4713932,
-    80.5493065,
-    0.0020836,
-    7261.2803173,
-    81.4303646,
-    0.0000000,
-]
-gammados_si = [
-    -0.0000002,
-    0.0000000,
-    0.0000000,
-    1.6966400,
-    0.0000063,
-    0.0000149,
-    3.3932803,
-    0.0004133,
-    0.0012312,
-    5.0899206,
-    0.0071709,
-    0.0057356,
-    6.7865608,
-    0.0099381,
-    0.0006492,
-    8.4832011,
-    0.0133390,
-    0.0049604,
-    10.1798413,
-    0.0394030,
-    0.0198106,
-    11.8764816,
-    0.0495160,
-    0.0044113,
-    13.5731219,
-    0.0560223,
-    0.0050103,
-    15.2697621,
-    0.1300596,
-    0.0000000,
-]
-kappados_nacl = [
-    -0.0000002,
-    0.0000000,
-    0.0000000,
-    0.8051732,
-    0.0366488,
-    0.1820668,
-    1.6103466,
-    0.7748514,
-    1.5172957,
-    2.4155199,
-    2.0165794,
-    2.0077744,
-    3.2206933,
-    4.6670801,
-    2.8357892,
-    4.0258667,
-    6.6123781,
-    32.8560281,
-    4.8310401,
-    7.7105916,
-    0.6136893,
-    5.6362134,
-    7.9112790,
-    0.2391300,
-    6.4413868,
-    8.0272187,
-    0.0604842,
-    7.2465602,
-    8.0430831,
-    0.0000000,
-]
-mfpdos_nacl = [
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    117.4892903,
-    3.1983595,
-    0.0266514,
-    234.9785806,
-    5.7974129,
-    0.0153383,
-    352.4678709,
-    7.2012603,
-    0.0075057,
-    469.9571612,
-    7.5964440,
-    0.0017477,
-    587.4464515,
-    7.7823291,
-    0.0013915,
-    704.9357418,
-    7.9195460,
-    0.0009363,
-    822.4250321,
-    8.0024702,
-    0.0004844,
-    939.9143223,
-    8.0375053,
-    0.0001382,
-    1057.4036126,
-    8.0430831,
-    0.0000000,
-]
-gammados_nacl = [
-    -0.0000002,
-    0.0000000,
-    0.0000000,
-    0.8051732,
-    0.0000822,
-    0.0004081,
-    1.6103466,
-    0.0018975,
-    0.0053389,
-    2.4155199,
-    0.0114668,
-    0.0182495,
-    3.2206933,
-    0.0353621,
-    0.0329440,
-    4.0258667,
-    0.0604996,
-    0.1138884,
-    4.8310401,
-    0.1038315,
-    0.0716216,
-    5.6362134,
-    0.1481243,
-    0.0468421,
-    6.4413868,
-    0.1982823,
-    0.0662494,
-    7.2465602,
-    0.2429551,
-    0.0000000,
-]
-
 
 def test_kappados_si(si_pbesol: Phono3py):
     """Test KappaDOS class with Si.
@@ -207,6 +14,81 @@ def test_kappados_si(si_pbesol: Phono3py):
     * kappa vs mean free path
 
     """
+    if si_pbesol._make_r0_average:
+        kappados_si = [
+            [-0.0000002, 0.0000000, 0.0000000],
+            [1.6966400, 2.1916229, 5.1669722],
+            [3.3932803, 25.7283368, 15.5208121],
+            [5.0899206, 56.6273812, 19.4749436],
+            [6.7865608, 68.6447676, 3.2126609],
+            [8.4832011, 72.6556224, 1.6322844],
+            [10.1798413, 74.6095011, 0.7885669],
+            [11.8764816, 77.0212439, 5.3742100],
+            [13.5731219, 80.7020498, 0.6098605],
+            [15.2697621, 81.2167777, 0.0000000],
+        ]
+        gammados_si = [
+            [-0.0000002, 0.0000000, 0.0000000],
+            [1.6966400, 0.0000009, 0.0000022],
+            [3.3932803, 0.0000344, 0.0000772],
+            [5.0899206, 0.0003875, 0.0002461],
+            [6.7865608, 0.0005180, 0.0000450],
+            [8.4832011, 0.0007156, 0.0002556],
+            [10.1798413, 0.0017878, 0.0008881],
+            [11.8764816, 0.0023096, 0.0001782],
+            [13.5731219, 0.0026589, 0.0003556],
+            [15.2697621, 0.0077743, 0.0000000],
+        ]
+        mfpdos_si = [
+            [0.0000000, 0.0000000, 0.0000000],
+            [806.8089241, 33.7286816, 0.0222694],
+            [1613.6178483, 44.9685295, 0.0104179],
+            [2420.4267724, 53.3416745, 0.0106935],
+            [3227.2356966, 62.5115915, 0.0108348],
+            [4034.0446207, 69.8830824, 0.0075011],
+            [4840.8535449, 74.7736977, 0.0048188],
+            [5647.6624690, 78.0965121, 0.0035467],
+            [6454.4713932, 80.3863740, 0.0020324],
+            [7261.2803173, 81.2167777, 0.0000000],
+        ]
+    else:
+        kappados_si = [
+            [-0.0000002, 0.0000000, 0.0000000],
+            [1.6966400, 2.1929621, 5.1701294],
+            [3.3932803, 25.7483415, 15.5091053],
+            [5.0899206, 56.6694055, 19.5050829],
+            [6.7865608, 68.7310303, 3.2377297],
+            [8.4832011, 72.7739143, 1.6408582],
+            [10.1798413, 74.7329367, 0.7889027],
+            [11.8764816, 77.1441825, 5.3645613],
+            [13.5731219, 80.8235276, 0.6098150],
+            [15.2697621, 81.3384416, 0.0000000],
+        ]
+        gammados_si = [
+            [-0.0000002, 0.0000000, 0.0000000],
+            [1.6966400, 0.0000009, 0.0000022],
+            [3.3932803, 0.0000346, 0.0000776],
+            [5.0899206, 0.0003887, 0.0002460],
+            [6.7865608, 0.0005188, 0.0000447],
+            [8.4832011, 0.0007153, 0.0002547],
+            [10.1798413, 0.0017871, 0.0008887],
+            [11.8764816, 0.0023084, 0.0001784],
+            [13.5731219, 0.0026578, 0.0003562],
+            [15.2697621, 0.0077689, 0.0000000],
+        ]
+        mfpdos_si = [
+            [0.0000000, 0.0000000, 0.0000000],
+            [806.8089241, 33.7483611, 0.0223642],
+            [1613.6178483, 44.9984189, 0.0104116],
+            [2420.4267724, 53.3597126, 0.0106858],
+            [3227.2356966, 62.5301968, 0.0108511],
+            [4034.0446207, 69.9297685, 0.0075505],
+            [4840.8535449, 74.8603881, 0.0048576],
+            [5647.6624690, 78.1954706, 0.0035546],
+            [6454.4713932, 80.4941074, 0.0020465],
+            [7261.2803173, 81.3384416, 0.0000000],
+        ]
+
     ph3 = si_pbesol
     ph3.mesh_numbers = [7, 7, 7]
     ph3.init_phph_interaction()
@@ -220,25 +102,27 @@ def test_kappados_si(si_pbesol: Phono3py):
     freq_points, kdos = _calculate_kappados(
         ph3, tc.mode_kappa[0], freq_points=freq_points_in
     )
-    for f, (jval, ival) in zip(freq_points, kdos):
-        print("%.7f, %.7f, %.7f," % (f, jval, ival))
+    # for f, (jval, ival) in zip(freq_points, kdos):
+    #     print("[%.7f, %.7f, %.7f]," % (f, jval, ival))
     np.testing.assert_allclose(
-        kappados_si, np.vstack((freq_points, kdos.T)).T.ravel(), rtol=0, atol=0.5
+        kappados_si, np.vstack((freq_points, kdos.T)).T, rtol=0, atol=0.5
     )
 
     freq_points, kdos = _calculate_kappados(
         ph3, tc.gamma[0, :, :, :, None], freq_points=freq_points_in
     )
+    # for f, (jval, ival) in zip(freq_points, kdos):
+    #     print("[%.7f, %.7f, %.7f]," % (f, jval, ival))
     np.testing.assert_allclose(
-        gammados_si, np.vstack((freq_points, kdos.T)).T.ravel(), rtol=0, atol=0.5
+        gammados_si, np.vstack((freq_points, kdos.T)).T, rtol=0, atol=1e-4
     )
 
     mfp_points_in = np.array(mfpdos_si).reshape(-1, 3)[:, 0]
     mfp_points, mfpdos = _calculate_mfpdos(ph3, mfp_points_in)
-    # for f, (jval, ival) in zip(freq_points, mfpdos):
-    #     print("%.7f, %.7f, %.7f," % (f, jval, ival))
+    # for f, (jval, ival) in zip(mfp_points, mfpdos):
+    #     print("[%.7f, %.7f, %.7f]," % (f, jval, ival))
     np.testing.assert_allclose(
-        mfpdos_si, np.vstack((mfp_points, mfpdos.T)).T.ravel(), rtol=0, atol=0.5
+        mfpdos_si, np.vstack((mfp_points, mfpdos.T)).T, rtol=0, atol=0.5
     )
 
 
@@ -250,6 +134,81 @@ def test_kappados_nacl(nacl_pbe: Phono3py):
     * kappa vs mean free path
 
     """
+    if nacl_pbe._make_r0_average:
+        kappados_nacl = [
+            [-0.0000002, 0.0000000, 0.0000000],
+            [0.8051732, 0.0399444, 0.1984390],
+            [1.6103466, 0.8500862, 1.6651565],
+            [2.4155199, 2.1611612, 2.0462826],
+            [3.2206933, 4.8252014, 2.7906917],
+            [4.0258667, 6.7455774, 32.0221250],
+            [4.8310401, 7.8342086, 0.6232244],
+            [5.6362134, 8.0342122, 0.2370738],
+            [6.4413868, 8.1491279, 0.0600325],
+            [7.2465602, 8.1649079, 0.0000000],
+        ]
+        gammados_nacl = [
+            [-0.0000002, 0.0000000, 0.0000000],
+            [0.8051732, 0.0000106, 0.0000528],
+            [1.6103466, 0.0002046, 0.0004709],
+            [2.4155199, 0.0009472, 0.0012819],
+            [3.2206933, 0.0022622, 0.0016645],
+            [4.0258667, 0.0034103, 0.0054783],
+            [4.8310401, 0.0061284, 0.0029336],
+            [5.6362134, 0.0080135, 0.0019550],
+            [6.4413868, 0.0106651, 0.0046371],
+            [7.2465602, 0.0151994, 0.0000000],
+        ]
+        mfpdos_nacl = [
+            [0.0000000, 0.0000000, 0.0000000],
+            [117.4892903, 3.1996975, 0.0260716],
+            [234.9785806, 5.7553155, 0.0153949],
+            [352.4678709, 7.1540040, 0.0077163],
+            [469.9571612, 7.5793413, 0.0018178],
+            [587.4464515, 7.7799946, 0.0015717],
+            [704.9357418, 7.9439439, 0.0012052],
+            [822.4250321, 8.0613451, 0.0007915],
+            [939.9143223, 8.1309598, 0.0004040],
+            [1057.4036126, 8.1601561, 0.0001157],
+        ]
+    else:
+        kappados_nacl = [
+            [-0.0000002, 0.0000000, 0.0000000],
+            [0.8051732, 0.0367419, 0.1825292],
+            [1.6103466, 0.7836072, 1.5469421],
+            [2.4155199, 2.0449081, 2.0062821],
+            [3.2206933, 4.6731679, 2.7888186],
+            [4.0258667, 6.6041834, 32.7256000],
+            [4.8310401, 7.6993258, 0.6289821],
+            [5.6362134, 7.8997102, 0.2365916],
+            [6.4413868, 8.0146450, 0.0603293],
+            [7.2465602, 8.0305633, 0.0000000],
+        ]
+        gammados_nacl = [
+            [-0.0000002, 0.0000000, 0.0000000],
+            [0.8051732, 0.0000106, 0.0000524],
+            [1.6103466, 0.0002041, 0.0004715],
+            [2.4155199, 0.0009495, 0.0012874],
+            [3.2206933, 0.0022743, 0.0016787],
+            [4.0258667, 0.0034299, 0.0053880],
+            [4.8310401, 0.0061710, 0.0029085],
+            [5.6362134, 0.0080493, 0.0019511],
+            [6.4413868, 0.0106809, 0.0045989],
+            [7.2465602, 0.0151809, 0.0000000],
+        ]
+        mfpdos_nacl = [
+            [0.0000000, 0.0000000, 0.0000000],
+            [117.4892903, 3.2044884, 0.0265249],
+            [234.9785806, 5.8068154, 0.0153182],
+            [352.4678709, 7.1822717, 0.0071674],
+            [469.9571612, 7.5691736, 0.0017935],
+            [587.4464515, 7.7601125, 0.0014313],
+            [704.9357418, 7.9015132, 0.0009674],
+            [822.4250321, 7.9875088, 0.0005054],
+            [939.9143223, 8.0243816, 0.0001485],
+            [1057.4036126, 8.0305631, 0.0000001],
+        ]
+
     ph3 = nacl_pbe
     ph3.mesh_numbers = [7, 7, 7]
     ph3.init_phph_interaction()
@@ -264,24 +223,26 @@ def test_kappados_nacl(nacl_pbe: Phono3py):
         ph3, tc.mode_kappa[0], freq_points=freq_points_in
     )
     # for f, (jval, ival) in zip(freq_points, kdos):
-    #     print("%.7f, %.7f, %.7f," % (f, jval, ival))
+    #     print("[%.7f, %.7f, %.7f]," % (f, jval, ival))
     np.testing.assert_allclose(
-        kappados_nacl, np.vstack((freq_points, kdos.T)).T.ravel(), rtol=0, atol=0.5
+        kappados_nacl, np.vstack((freq_points, kdos.T)).T, rtol=0, atol=0.5
     )
 
     freq_points, kdos = _calculate_kappados(
         ph3, tc.gamma[0, :, :, :, None], freq_points=freq_points_in
     )
+    for f, (jval, ival) in zip(freq_points, kdos):
+        print("[%.7f, %.7f, %.7f]," % (f, jval, ival))
     np.testing.assert_allclose(
-        gammados_nacl, np.vstack((freq_points, kdos.T)).T.ravel(), rtol=0, atol=0.5
+        gammados_nacl, np.vstack((freq_points, kdos.T)).T.ravel(), rtol=0, atol=1e-4
     )
 
     mfp_points_in = np.array(mfpdos_nacl).reshape(-1, 3)[:, 0]
     mfp_points, mfpdos = _calculate_mfpdos(ph3, mfp_points_in)
-    # for f, (jval, ival) in zip(freq_points, mfpdos):
-    #     print("%.7f, %.7f, %.7f," % (f, jval, ival))
+    # for f, (jval, ival) in zip(mfp_points, mfpdos):
+    #     print("[%.7f, %.7f, %.7f]," % (f, jval, ival))
     np.testing.assert_allclose(
-        mfpdos_nacl, np.vstack((mfp_points, mfpdos.T)).T.ravel(), rtol=0, atol=0.5
+        mfpdos_nacl, np.vstack((mfp_points, mfpdos.T)).T, rtol=0, atol=0.5
     )
 
 
@@ -300,17 +261,18 @@ def test_GammaDOSsmearing(nacl_pbe: Phono3py):
         phonon_states, ir_frequencies, ir_weights, num_sampling_points=10
     )
     fpoints, gdos_vals = gdos.get_gdos()
+
     gdos_ref = [
-        [-1.4312845953710325e-07, 0.001748289450006],
-        [0.8213328685698041, 0.04545825822129761],
-        [1.6426658802680678, 0.2533557541451728],
-        [2.463998891966331, 0.9005575010964907],
-        [3.285331903664595, 1.6202936411038107],
-        [4.106664915362859, 1.9916061367478763],
-        [4.9279979270611225, 2.5977728237205513],
-        [5.749330938759386, 0.4504707799027985],
-        [6.57066395045765, 0.2936475034684396],
-        [7.391996962155914, 0.02869983288053483],
+        [-1.30357573e-07, 1.74828946e-03],
+        [8.21332876e-01, 4.54582590e-02],
+        [1.64266588e00, 2.53356134e-01],
+        [2.46399889e00, 9.00558131e-01],
+        [3.28533190e00, 1.62029335e00],
+        [4.10666490e00, 1.99160666e00],
+        [4.92799791e00, 2.59777233e00],
+        [5.74933092e00, 4.50470780e-01],
+        [6.57066392e00, 2.93647488e-01],
+        [7.39199693e00, 2.86997789e-02],
     ]
 
     np.testing.assert_allclose(

From 748b016b297ef2be5a7cc78c317a336dc5767ffe Mon Sep 17 00:00:00 2001
From: Atsushi Togo <atz.togo@gmail.com>
Date: Mon, 25 Dec 2023 16:00:38 +0900
Subject: [PATCH 13/19] Update test_imag_self_energy.py

---
 test/conductivity/test_kappa_RTA.py   |    4 +-
 test/phonon3/test_imag_self_energy.py | 2000 +++++++++++++++----------
 2 files changed, 1170 insertions(+), 834 deletions(-)

diff --git a/test/conductivity/test_kappa_RTA.py b/test/conductivity/test_kappa_RTA.py
index 3c667d98..794a142f 100644
--- a/test/conductivity/test_kappa_RTA.py
+++ b/test/conductivity/test_kappa_RTA.py
@@ -264,9 +264,7 @@ def test_kappa_RTA_si_N_U(si_pbesol):
 
     # print(np.sum(gN), np.sum(gU))
     np.testing.assert_allclose(
-        np.sum([np.ravel(gN_ref), np.ravel(gU_ref)], axis=0),
-        gN.ravel() + gU.ravel(),
-        atol=1e-2,
+        np.ravel(gN_ref) + np.ravel(gU_ref), gN.ravel() + gU.ravel(), atol=1e-2
     )
     np.testing.assert_allclose(np.ravel(gN_ref), gN.ravel(), atol=1e-3)
     np.testing.assert_allclose(np.ravel(gU_ref), gU.ravel(), atol=1e-3)
diff --git a/test/phonon3/test_imag_self_energy.py b/test/phonon3/test_imag_self_energy.py
index f0ccc8e1..006f8199 100644
--- a/test/phonon3/test_imag_self_energy.py
+++ b/test/phonon3/test_imag_self_energy.py
@@ -1,745 +1,11 @@
 """Test for imag_free_energy.py."""
 import numpy as np
+import pytest
 
 from phono3py import Phono3py
 
-gammas = [
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0005412,
-    0.0005412,
-    0.0008843,
-    0.0191694,
-    0.0206316,
-    0.0206316,
-    0.0019424,
-    0.0019424,
-    0.0067566,
-    0.0548967,
-    0.0506115,
-    0.0506115,
-    0.0062204,
-    0.0062204,
-    0.0088148,
-    0.0426150,
-    0.0417223,
-    0.0417223,
-    0.0016263,
-    0.0016263,
-    0.0017293,
-    0.0279509,
-    0.0289259,
-    0.0289259,
-    0.0097926,
-    0.0097926,
-    0.0170092,
-    0.0438828,
-    0.0523105,
-    0.0523105,
-    0.0035542,
-    0.0035542,
-    0.0135109,
-    0.0623533,
-    0.0343746,
-    0.0343746,
-    0.0073140,
-    0.0073140,
-    0.0289659,
-    0.5006760,
-    0.5077932,
-    0.5077932,
-    0.0016144,
-    0.0016144,
-    0.0126326,
-    0.2731933,
-    0.2791702,
-    0.2791702,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0023304,
-    0.0026469,
-    0.0052513,
-    0.0209641,
-    0.0220092,
-    0.0234752,
-    0.0035532,
-    0.0038158,
-    0.0087882,
-    0.0276654,
-    0.0315055,
-    0.0286975,
-    0.0345193,
-    0.0277533,
-    0.0495734,
-    0.0511798,
-    0.0465938,
-    0.0436605,
-    0.0071705,
-    0.0081615,
-    0.0139063,
-    0.0204058,
-    0.0307320,
-    0.0237855,
-    0.0202095,
-    0.0197716,
-    0.0316074,
-    0.0402461,
-    0.0438103,
-    0.0394924,
-    0.0171448,
-    0.0176446,
-    0.0567310,
-    0.0930479,
-    0.0570520,
-    0.0622142,
-    0.0292639,
-    0.0328821,
-    0.0667957,
-    0.2541887,
-    0.4592188,
-    0.4234131,
-    0.0104887,
-    0.0179753,
-    0.0827533,
-    0.2659557,
-    0.3242633,
-    0.3189804,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-]
-gammas_sigma = [
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00046029,
-    0.00046029,
-    0.00071545,
-    0.02242054,
-    0.01975435,
-    0.01975435,
-    0.00143860,
-    0.00143860,
-    0.00715263,
-    0.05481156,
-    0.04396936,
-    0.04396936,
-    0.00826301,
-    0.00826301,
-    0.00950813,
-    0.04304817,
-    0.04400210,
-    0.04400210,
-    0.00203560,
-    0.00203560,
-    0.00207048,
-    0.02226551,
-    0.03531839,
-    0.03531839,
-    0.00746195,
-    0.00746195,
-    0.01268396,
-    0.02380441,
-    0.03074892,
-    0.03074892,
-    0.00389360,
-    0.00389360,
-    0.01154058,
-    0.05602348,
-    0.04034627,
-    0.04034627,
-    0.00642767,
-    0.00642767,
-    0.02338437,
-    0.43710790,
-    0.48306584,
-    0.48306584,
-    0.00291728,
-    0.00291728,
-    0.11718631,
-    0.84620157,
-    0.80881708,
-    0.80881708,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00224835,
-    0.00288498,
-    0.00554574,
-    0.02261273,
-    0.02349047,
-    0.02647988,
-    0.00330612,
-    0.00430468,
-    0.00975355,
-    0.02954525,
-    0.03242621,
-    0.03052183,
-    0.03210358,
-    0.02583317,
-    0.04906091,
-    0.04609366,
-    0.04064508,
-    0.04250035,
-    0.00888799,
-    0.00936948,
-    0.01541312,
-    0.02079095,
-    0.03001210,
-    0.02721119,
-    0.02593986,
-    0.02559304,
-    0.04760672,
-    0.04958274,
-    0.04942973,
-    0.03703768,
-    0.01005313,
-    0.01125217,
-    0.05423798,
-    0.10135670,
-    0.06021902,
-    0.09005459,
-    0.02358822,
-    0.03737522,
-    0.06633807,
-    0.22190369,
-    0.41562743,
-    0.32601504,
-    0.01240071,
-    0.02372173,
-    0.20217767,
-    0.49239981,
-    0.52883866,
-    0.50769018,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-]
-gammas_class1 = [
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    -0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00053387,
-    0.00053387,
-    0.00086230,
-    0.01894313,
-    0.02034210,
-    0.02034210,
-    0.00155506,
-    0.00155506,
-    0.00260125,
-    0.01821681,
-    0.01820381,
-    0.01820381,
-    0.00571765,
-    0.00571765,
-    0.00544460,
-    0.01325570,
-    0.01118428,
-    0.01118428,
-    0.00016153,
-    0.00016153,
-    0.00032679,
-    0.00020002,
-    0.00020927,
-    0.00020927,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00233036,
-    0.00264690,
-    0.00525130,
-    0.02096414,
-    0.02200915,
-    0.02347515,
-    0.00297698,
-    0.00348529,
-    0.00638118,
-    0.01776255,
-    0.02740917,
-    0.02217207,
-    0.03234423,
-    0.02580162,
-    0.03682891,
-    0.03904463,
-    0.01942315,
-    0.02072384,
-    0.00004097,
-    0.00005101,
-    0.00007457,
-    0.00003508,
-    0.00004210,
-    0.00003803,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-]
-gammas_class2 = [
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000728,
-    0.00000728,
-    0.00002201,
-    0.00022624,
-    0.00028946,
-    0.00028946,
-    0.00038736,
-    0.00038736,
-    0.00415534,
-    0.03667993,
-    0.03240766,
-    0.03240766,
-    0.00050274,
-    0.00050274,
-    0.00337024,
-    0.02935928,
-    0.03053801,
-    0.03053801,
-    0.00146473,
-    0.00146473,
-    0.00140248,
-    0.02775086,
-    0.02871662,
-    0.02871662,
-    0.00979262,
-    0.00979262,
-    0.01700920,
-    0.04388280,
-    0.05231049,
-    0.05231049,
-    0.00355424,
-    0.00355424,
-    0.01351094,
-    0.06235333,
-    0.03437465,
-    0.03437465,
-    0.00731397,
-    0.00731397,
-    0.02896588,
-    0.50067605,
-    0.50779324,
-    0.50779324,
-    0.00161440,
-    0.00161440,
-    0.01263256,
-    0.27319333,
-    0.27917018,
-    0.27917018,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00057618,
-    0.00033051,
-    0.00240702,
-    0.00990280,
-    0.00409632,
-    0.00652547,
-    0.00217505,
-    0.00195163,
-    0.01274449,
-    0.01213516,
-    0.02717067,
-    0.02293662,
-    0.00712953,
-    0.00811051,
-    0.01383178,
-    0.02037067,
-    0.03068992,
-    0.02374747,
-    0.02020952,
-    0.01977157,
-    0.03160744,
-    0.04024612,
-    0.04381027,
-    0.03949241,
-    0.01714475,
-    0.01764459,
-    0.05673104,
-    0.09304789,
-    0.05705200,
-    0.06221421,
-    0.02926385,
-    0.03288210,
-    0.06679574,
-    0.25418868,
-    0.45921877,
-    0.42341309,
-    0.01048868,
-    0.01797532,
-    0.08275328,
-    0.26595568,
-    0.32426329,
-    0.31898043,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-]
-freq_points = [
-    0.0,
-    3.41024688,
-    6.82049376,
-    10.23074063,
-    13.64098751,
-    17.05123439,
-    20.46148127,
-    23.87172814,
-    27.28197502,
-    30.6922219,
-]
-freq_points_sigma = [
-    0.0,
-    3.45491354,
-    6.90982709,
-    10.36474063,
-    13.81965418,
-    17.27456772,
-    20.72948127,
-    24.18439481,
-    27.63930835,
-    31.09422190,
-]
 
-detailed_gamma = [
-    0.00000000,
-    0.00653193,
-    0.02492913,
-    0.01682092,
-    0.01001680,
-    0.02181888,
-    0.01858641,
-    0.16208762,
-    0.09598706,
-    0.00000000,
-]
-
-gammas_nacl = [
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.03396688,
-    0.03396688,
-    0.00687452,
-    0.21001764,
-    0.21001764,
-    0.12310439,
-    0.00297385,
-    0.00297385,
-    0.00227915,
-    0.10673763,
-    0.10673763,
-    0.06918881,
-    0.01003326,
-    0.01003326,
-    0.00996780,
-    0.03414868,
-    0.03414868,
-    0.02258494,
-    0.04027592,
-    0.04027592,
-    0.03603612,
-    0.57995646,
-    0.57995646,
-    0.39737731,
-    0.12705253,
-    0.12705253,
-    0.09246595,
-    0.88750309,
-    0.88750309,
-    0.60334780,
-    0.29968747,
-    0.29968747,
-    0.14257862,
-    0.22134950,
-    0.22134950,
-    0.09606896,
-    0.03941985,
-    0.03941985,
-    0.01632766,
-    0.00222574,
-    0.00222574,
-    0.00627294,
-    0.00240808,
-    0.00240808,
-    0.00688951,
-    0.00008074,
-    0.00008074,
-    0.00003641,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.02850846,
-    0.09000833,
-    0.19582553,
-    0.13715943,
-    0.19892888,
-    0.14203618,
-    0.00861856,
-    0.02747203,
-    0.05000735,
-    0.04441740,
-    0.11080545,
-    0.04172184,
-    0.00738182,
-    0.01722875,
-    0.03273830,
-    0.04517923,
-    0.02441539,
-    0.03277688,
-    0.03233818,
-    0.08459289,
-    0.19264167,
-    0.11281266,
-    0.45667245,
-    0.18491212,
-    0.10846241,
-    0.47768641,
-    1.04554356,
-    0.64678566,
-    0.83834225,
-    0.61795504,
-    0.19485590,
-    0.43708391,
-    0.24896003,
-    0.35882984,
-    0.30654914,
-    0.22471014,
-    0.03624311,
-    0.13350831,
-    0.12479592,
-    0.06750776,
-    0.02503182,
-    0.04543786,
-    0.00155614,
-    0.01088453,
-    0.00064712,
-    0.00392933,
-    0.00058749,
-    0.00022448,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-]
-freq_points_nacl = [
-    0.0,
-    1.63223063,
-    3.26446125,
-    4.89669188,
-    6.5289225,
-    8.16115313,
-    9.79338375,
-    11.42561438,
-    13.057845,
-    14.69007563,
-]
-gammas_nacl_nac = [
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.20482566,
-    0.20482566,
-    0.12447648,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.10819754,
-    0.10819754,
-    0.06679962,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.03735364,
-    0.03735364,
-    0.02305203,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.69026924,
-    0.69026924,
-    0.42880009,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    1.05462484,
-    1.05462484,
-    0.64579913,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.24280747,
-    0.24280747,
-    0.15052565,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00013397,
-    0.00013397,
-    0.00008461,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-]
-freq_points_nacl_nac = [
-    0.0,
-    1.63223063,
-    3.26446125,
-    4.89669188,
-    6.5289225,
-    8.16115313,
-    9.79338375,
-    11.42561438,
-    13.057845,
-    14.69007563,
-]
-
-
-def test_imag_self_energy_at_bands(si_pbesol):
+def test_imag_self_energy_at_bands(si_pbesol: Phono3py):
     """Imaginary part of self energy spectrum of Si.
 
     * at frequencies of band indices.
@@ -747,25 +13,18 @@ def test_imag_self_energy_at_bands(si_pbesol):
     """
     si_pbesol.mesh_numbers = [9, 9, 9]
     si_pbesol.init_phph_interaction()
-    gammas_ref = np.reshape(
-        [
-            0.00021553,
-            0.00021553,
-            0.00084329,
-            0.04693498,
-            0.04388354,
-            0.04388354,
-            0.00383646,
-            0.00494357,
-            0.02741665,
-            0.01407101,
-            0.04133322,
-            0.03013125,
-        ],
-        (2, -1),
-    )
+    if si_pbesol._make_r0_average:
+        gammas_ref = [
+            [0.00021545, 0.00021545, 0.00084089, 0.04680453, 0.04391903, 0.04391903],
+            [0.00382068, 0.00496605, 0.02735089, 0.01380481, 0.04135883, 0.029786],
+        ]
+    else:
+        gammas_ref = [
+            [0.00021669, 0.00021669, 0.00084313, 0.04670244, 0.04380733, 0.04380733],
+            [0.00382813, 0.0049497, 0.02727924, 0.01382784, 0.04133946, 0.02980282],
+        ]
     for i, grgp in enumerate((1, 103)):
-        _fpoints, _gammas = si_pbesol.run_imag_self_energy(
+        _, gammas = si_pbesol.run_imag_self_energy(
             [
                 si_pbesol.grid.grg2bzg[grgp],
             ],
@@ -774,10 +33,11 @@ def test_imag_self_energy_at_bands(si_pbesol):
             ],
             frequency_points_at_bands=True,
         )
-        np.testing.assert_allclose(_gammas.ravel(), gammas_ref[i], rtol=0, atol=1e-2)
+        # print(gammas.ravel())
+        np.testing.assert_allclose(gammas.ravel(), gammas_ref[i], rtol=0, atol=1e-2)
 
 
-def test_imag_self_energy_at_bands_detailed(si_pbesol):
+def test_imag_self_energy_at_bands_detailed(si_pbesol: Phono3py):
     """Imaginary part of self energy spectrum of Si.
 
     * at frequencies of band indices.
@@ -786,7 +46,7 @@ def test_imag_self_energy_at_bands_detailed(si_pbesol):
     """
     si_pbesol.mesh_numbers = [9, 9, 9]
     si_pbesol.init_phph_interaction()
-    _fpoints, _gammas, _detailed_gammas = si_pbesol.run_imag_self_energy(
+    _, gammas, detailed_gammas = si_pbesol.run_imag_self_energy(
         si_pbesol.grid.grg2bzg[[1, 103]],
         [
             300,
@@ -884,12 +144,10 @@ def test_imag_self_energy_at_bands_detailed(si_pbesol):
     ]
     weights_103 = [2] * 364 + [1]
 
-    gammas_1_ref = _gammas[:, :, 0].ravel()
-    gammas_103_ref = _gammas[:, :, 1].ravel()
-    gammas_1 = np.dot(weights_1, _detailed_gammas[0][0, 0].sum(axis=-1).sum(axis=-1))
-    gammas_103 = np.dot(
-        weights_103, _detailed_gammas[1][0, 0].sum(axis=-1).sum(axis=-1)
-    )
+    gammas_1_ref = gammas[:, :, 0].ravel()
+    gammas_103_ref = gammas[:, :, 1].ravel()
+    gammas_1 = np.dot(weights_1, detailed_gammas[0][0, 0].sum(axis=-1).sum(axis=-1))
+    gammas_103 = np.dot(weights_103, detailed_gammas[1][0, 0].sum(axis=-1).sum(axis=-1))
     np.testing.assert_allclose(
         gammas_1[:2].sum(), gammas_1_ref[:2].sum(), rtol=0, atol=1e-2
     )
@@ -900,87 +158,718 @@ def test_imag_self_energy_at_bands_detailed(si_pbesol):
     np.testing.assert_allclose(gammas_103, gammas_103_ref, rtol=0, atol=1e-2)
 
 
-def test_imag_self_energy_npoints(si_pbesol):
+@pytest.mark.parametrize("with_given_freq_points", [False, True])
+def test_imag_self_energy_npoints(si_pbesol: Phono3py, with_given_freq_points: bool):
     """Imaginary part of self energy spectrum of Si.
 
     * at 10 frequency points sampled uniformly.
 
     """
+    if si_pbesol._make_r0_average:
+        ref_gammas = [
+            [
+                0.00000000,
+                0.00051598,
+                0.00194418,
+                0.00614691,
+                0.00162083,
+                0.00970749,
+                0.00353066,
+                0.00731984,
+                0.00162686,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00051598,
+                0.00194418,
+                0.00614691,
+                0.00162083,
+                0.00970749,
+                0.00353066,
+                0.00731984,
+                0.00162686,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00088565,
+                0.00656764,
+                0.00867634,
+                0.00170325,
+                0.01690743,
+                0.01349900,
+                0.02901140,
+                0.01273512,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.01918681,
+                0.05297584,
+                0.04305304,
+                0.02805370,
+                0.04377473,
+                0.06225918,
+                0.50035489,
+                0.27502450,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.02066231,
+                0.04931179,
+                0.04213945,
+                0.02907118,
+                0.05228489,
+                0.03443653,
+                0.50724519,
+                0.28034918,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.02066231,
+                0.04931179,
+                0.04213945,
+                0.02907118,
+                0.05228489,
+                0.03443653,
+                0.50724519,
+                0.28034918,
+                0.00000000,
+            ],
+            [
+                -0.00000000,
+                0.00231716,
+                0.00355335,
+                0.03489072,
+                0.00709568,
+                0.02008815,
+                0.01662680,
+                0.02924063,
+                0.01043312,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00262906,
+                0.00381874,
+                0.02768903,
+                0.00826331,
+                0.01980611,
+                0.01719952,
+                0.03277970,
+                0.01787071,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00525958,
+                0.00888770,
+                0.04924217,
+                0.01406585,
+                0.03184290,
+                0.05631297,
+                0.06688341,
+                0.08304821,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.02085635,
+                0.02799420,
+                0.05086482,
+                0.02056579,
+                0.04031371,
+                0.09202142,
+                0.25428652,
+                0.26568153,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.02212879,
+                0.03162412,
+                0.04661931,
+                0.03069041,
+                0.04365270,
+                0.05690000,
+                0.46061428,
+                0.32499384,
+                0.00000000,
+            ],
+            [
+                -0.00000000,
+                0.02358234,
+                0.02866248,
+                0.04372230,
+                0.02373747,
+                0.04001464,
+                0.06215455,
+                0.42344655,
+                0.31899128,
+                0.00000000,
+            ],
+        ]
+    else:
+        ref_gammas = [
+            [
+                0.00000000,
+                0.00054081,
+                0.00194158,
+                0.00622583,
+                0.00163585,
+                0.00978467,
+                0.00355448,
+                0.00731102,
+                0.00162748,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00054081,
+                0.00194158,
+                0.00622583,
+                0.00163585,
+                0.00978467,
+                0.00355448,
+                0.00731102,
+                0.00162748,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00088422,
+                0.00654596,
+                0.00883017,
+                0.00171625,
+                0.01684764,
+                0.01350382,
+                0.02897440,
+                0.01279260,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.01917970,
+                0.05310768,
+                0.04276705,
+                0.02790667,
+                0.04371058,
+                0.06226158,
+                0.50091341,
+                0.27495914,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.02063842,
+                0.04941879,
+                0.04187151,
+                0.02892275,
+                0.05230939,
+                0.03442249,
+                0.50771368,
+                0.28022971,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.02063842,
+                0.04941879,
+                0.04187151,
+                0.02892275,
+                0.05230939,
+                0.03442249,
+                0.50771368,
+                0.28022971,
+                0.00000000,
+            ],
+            [
+                -0.00000000,
+                0.00232330,
+                0.00355773,
+                0.03475333,
+                0.00710164,
+                0.02016255,
+                0.01658460,
+                0.02925112,
+                0.01045985,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00262851,
+                0.00381385,
+                0.02766221,
+                0.00817568,
+                0.01988199,
+                0.01723836,
+                0.03281213,
+                0.01786515,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00524095,
+                0.00883733,
+                0.04932620,
+                0.01398277,
+                0.03176217,
+                0.05637511,
+                0.06680493,
+                0.08310406,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.02088739,
+                0.02810689,
+                0.05111945,
+                0.02050179,
+                0.04033510,
+                0.09200282,
+                0.25409682,
+                0.26587691,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.02212442,
+                0.03164236,
+                0.04650615,
+                0.03066326,
+                0.04361261,
+                0.05691939,
+                0.46020445,
+                0.32500277,
+                0.00000000,
+            ],
+            [
+                -0.00000000,
+                0.02359466,
+                0.02879263,
+                0.04348834,
+                0.02377393,
+                0.04001628,
+                0.06220649,
+                0.42322997,
+                0.31900494,
+                0.00000000,
+            ],
+        ]
+
+    ref_freq_points = [
+        0.00000000,
+        3.41024688,
+        6.82049376,
+        10.23074063,
+        13.64098751,
+        17.05123439,
+        20.46148127,
+        23.87172814,
+        27.28197502,
+        30.69222190,
+    ]
+
     si_pbesol.mesh_numbers = [9, 9, 9]
     si_pbesol.init_phph_interaction()
-    _fpoints, _gammas = si_pbesol.run_imag_self_energy(
-        si_pbesol.grid.grg2bzg[[1, 103]],
-        [
-            300,
-        ],
-        num_frequency_points=10,
-    )
-    np.testing.assert_allclose(
-        gammas, np.swapaxes(_gammas, -1, -2).ravel(), rtol=0, atol=1e-2
-    )
-    np.testing.assert_allclose(freq_points, _fpoints.ravel(), rtol=0, atol=1e-5)
+    if with_given_freq_points:
+        fpoints, gammas = si_pbesol.run_imag_self_energy(
+            si_pbesol.grid.grg2bzg[[1, 103]],
+            [
+                300,
+            ],
+            frequency_points=ref_freq_points,
+        )
+    else:
+        fpoints, gammas = si_pbesol.run_imag_self_energy(
+            si_pbesol.grid.grg2bzg[[1, 103]],
+            [
+                300,
+            ],
+            num_frequency_points=10,
+        )
+
+    # print(",".join([f"{val:.8f}" for val in fpoints]))
+    # for line in gammas.reshape(-1, 10):
+    #     print("[", ",".join([f"{val:.8f}" for val in line]), "],")
 
+    np.testing.assert_allclose(ref_gammas, gammas.reshape(-1, 10), rtol=0, atol=1e-2)
+    np.testing.assert_allclose(ref_freq_points, fpoints.ravel(), rtol=0, atol=1e-5)
 
-def test_imag_self_energy_npoints_with_sigma(si_pbesol):
+
+def test_imag_self_energy_npoints_with_sigma(si_pbesol: Phono3py):
     """Imaginary part of self energy spectrum of Si.
 
     * at 10 frequency points sampled uniformly.
     * with smearing method
 
     """
+    ref_freq_points = [
+        0.00000000,
+        3.45491354,
+        6.90982709,
+        10.36474063,
+        13.81965418,
+        17.27456772,
+        20.72948127,
+        24.18439481,
+        27.63930835,
+        31.09422190,
+    ]
+    if si_pbesol._make_r0_average:
+        ref_gammas = [
+            [
+                0.00000000,
+                0.00041506,
+                0.00143965,
+                0.00825963,
+                0.00202149,
+                0.00732327,
+                0.00389552,
+                0.00641912,
+                0.00297687,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00041506,
+                0.00143965,
+                0.00825963,
+                0.00202149,
+                0.00732327,
+                0.00389552,
+                0.00641912,
+                0.00297687,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00072570,
+                0.00711098,
+                0.00931416,
+                0.00202686,
+                0.01269001,
+                0.01155621,
+                0.02333201,
+                0.11729894,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.02248240,
+                0.05500631,
+                0.04347097,
+                0.02239399,
+                0.02385814,
+                0.05584392,
+                0.43672628,
+                0.84641772,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.01984028,
+                0.04361189,
+                0.04446874,
+                0.03551081,
+                0.03076592,
+                0.04043030,
+                0.48284919,
+                0.80928445,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.01984028,
+                0.04361189,
+                0.04446874,
+                0.03551081,
+                0.03076592,
+                0.04043030,
+                0.48284919,
+                0.80928445,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00224317,
+                0.00332166,
+                0.03220828,
+                0.00890233,
+                0.02594953,
+                0.01011824,
+                0.02358940,
+                0.01242541,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00288804,
+                0.00431127,
+                0.02580087,
+                0.00947799,
+                0.02570167,
+                0.01128341,
+                0.03736793,
+                0.02378157,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00557189,
+                0.00977275,
+                0.04893809,
+                0.01551857,
+                0.04776112,
+                0.05419744,
+                0.06642549,
+                0.20193208,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.02259670,
+                0.02942983,
+                0.04584053,
+                0.02090207,
+                0.04959725,
+                0.10131908,
+                0.22198722,
+                0.49220668,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.02347494,
+                0.03243416,
+                0.04077649,
+                0.03005826,
+                0.04951265,
+                0.06012485,
+                0.41587615,
+                0.52890177,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.02646648,
+                0.03039681,
+                0.04291884,
+                0.02722076,
+                0.03705847,
+                0.08995939,
+                0.32617655,
+                0.50774483,
+                0.00000000,
+            ],
+        ]
+    else:
+        ref_gammas = [
+            [
+                0.00000000,
+                0.00046029,
+                0.00143860,
+                0.00826301,
+                0.00203560,
+                0.00746195,
+                0.00389360,
+                0.00642767,
+                0.00291728,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00046029,
+                0.00143860,
+                0.00826301,
+                0.00203560,
+                0.00746195,
+                0.00389360,
+                0.00642767,
+                0.00291728,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00071545,
+                0.00715263,
+                0.00950813,
+                0.00207048,
+                0.01268396,
+                0.01154058,
+                0.02338437,
+                0.11718631,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.02242054,
+                0.05481156,
+                0.04304817,
+                0.02226551,
+                0.02380441,
+                0.05602348,
+                0.43710790,
+                0.84620157,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.01975435,
+                0.04396936,
+                0.04400210,
+                0.03531839,
+                0.03074892,
+                0.04034627,
+                0.48306584,
+                0.80881708,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.01975435,
+                0.04396936,
+                0.04400210,
+                0.03531839,
+                0.03074892,
+                0.04034627,
+                0.48306584,
+                0.80881708,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00224835,
+                0.00330612,
+                0.03210358,
+                0.00888799,
+                0.02593986,
+                0.01005313,
+                0.02358822,
+                0.01240071,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00288498,
+                0.00430468,
+                0.02583317,
+                0.00936948,
+                0.02559304,
+                0.01125217,
+                0.03737522,
+                0.02372173,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00554574,
+                0.00975355,
+                0.04906091,
+                0.01541312,
+                0.04760672,
+                0.05423798,
+                0.06633807,
+                0.20217767,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.02261273,
+                0.02954525,
+                0.04609366,
+                0.02079095,
+                0.04958274,
+                0.10135670,
+                0.22190369,
+                0.49239981,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.02349047,
+                0.03242621,
+                0.04064508,
+                0.03001210,
+                0.04942973,
+                0.06021902,
+                0.41562743,
+                0.52883866,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.02647988,
+                0.03052183,
+                0.04250035,
+                0.02721119,
+                0.03703768,
+                0.09005459,
+                0.32601504,
+                0.50769018,
+                0.00000000,
+            ],
+        ]
+
     si_pbesol.sigmas = [
         0.1,
     ]
     si_pbesol.mesh_numbers = [9, 9, 9]
     si_pbesol.init_phph_interaction()
-    _fpoints, _gammas = si_pbesol.run_imag_self_energy(
+    fpoints, gammas = si_pbesol.run_imag_self_energy(
         si_pbesol.grid.grg2bzg[[1, 103]],
         [
             300,
         ],
         num_frequency_points=10,
     )
-    # for _g_line in np.swapaxes(_gammas, -1, -2).reshape(-1, 6):
-    #     print("".join(["%.8f, " % g for g in _g_line]))
-    # print("".join(["%.8f, " % f for f in _fpoints]))
-    np.testing.assert_allclose(
-        gammas_sigma, np.swapaxes(_gammas, -1, -2).ravel(), rtol=0, atol=1e-2
-    )
-    np.testing.assert_allclose(freq_points_sigma, _fpoints.ravel(), rtol=0, atol=1e-5)
-    si_pbesol.sigmas = None
-
 
-def test_imag_self_energy_freq_points(si_pbesol):
-    """Imaginary part of self energy spectrum of Si.
-
-    * specified frquency points
+    # print(",".join([f"{val:.8f}" for val in fpoints]))
+    # for line in gammas.reshape(-1, 10):
+    #     print("[", ",".join([f"{val:.8f}" for val in line]), "],")
 
-    """
-    si_pbesol.mesh_numbers = [9, 9, 9]
-    si_pbesol.init_phph_interaction()
-    _fpoints, _gammas = si_pbesol.run_imag_self_energy(
-        si_pbesol.grid.grg2bzg[[1, 103]],
-        [
-            300,
-        ],
-        frequency_points=freq_points,
-    )
-    np.testing.assert_allclose(
-        gammas, np.swapaxes(_gammas, -1, -2).ravel(), rtol=0, atol=1e-2
-    )
-    np.testing.assert_allclose(freq_points, _fpoints.ravel(), rtol=0, atol=1e-5)
+    np.testing.assert_allclose(ref_gammas, gammas.reshape(-1, 10), rtol=0, atol=1e-2)
+    np.testing.assert_allclose(ref_freq_points, fpoints.ravel(), rtol=0, atol=1e-5)
+    si_pbesol.sigmas = None
 
 
-def test_imag_self_energy_detailed(si_pbesol):
+def test_imag_self_energy_detailed(si_pbesol: Phono3py):
     """Imaginary part of self energy spectrum of Si.
 
     * specified frquency points
     * contribution from each triplet is returned.
 
     """
+    detailed_gamma = [
+        0.00000000,
+        0.00653193,
+        0.02492913,
+        0.01682092,
+        0.01001680,
+        0.02181888,
+        0.01858641,
+        0.16208762,
+        0.09598706,
+        0.00000000,
+    ]
+    freq_points = [
+        0.00000000,
+        3.41024688,
+        6.82049376,
+        10.23074063,
+        13.64098751,
+        17.05123439,
+        20.46148127,
+        23.87172814,
+        27.28197502,
+        30.69222190,
+    ]
     si_pbesol.mesh_numbers = [9, 9, 9]
     si_pbesol.init_phph_interaction()
-    _fpoints, _gammas, _detailed_gammas = si_pbesol.run_imag_self_energy(
+    _, _, _detailed_gammas = si_pbesol.run_imag_self_energy(
         si_pbesol.grid.grg2bzg[
             [
                 1,
@@ -1000,60 +889,434 @@ def test_imag_self_energy_detailed(si_pbesol):
     )
 
 
-def test_imag_self_energy_scat_class1(si_pbesol):
+@pytest.mark.parametrize("scattering_class", [1, 2])
+def test_imag_self_energy_scat_classes(si_pbesol: Phono3py, scattering_class: int):
     """Imaginary part of self energy spectrum of Si.
 
     * specified frquency points
     * scattering event class 1
 
     """
-    si_pbesol.mesh_numbers = [9, 9, 9]
-    si_pbesol.init_phph_interaction()
-    _fpoints, _gammas = si_pbesol.run_imag_self_energy(
-        si_pbesol.grid.grg2bzg[[1, 103]],
+    gammas_classes = [
         [
-            300,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            -0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00053387,
+            0.00053387,
+            0.00086230,
+            0.01894313,
+            0.02034210,
+            0.02034210,
+            0.00155506,
+            0.00155506,
+            0.00260125,
+            0.01821681,
+            0.01820381,
+            0.01820381,
+            0.00571765,
+            0.00571765,
+            0.00544460,
+            0.01325570,
+            0.01118428,
+            0.01118428,
+            0.00016153,
+            0.00016153,
+            0.00032679,
+            0.00020002,
+            0.00020927,
+            0.00020927,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00233036,
+            0.00264690,
+            0.00525130,
+            0.02096414,
+            0.02200915,
+            0.02347515,
+            0.00297698,
+            0.00348529,
+            0.00638118,
+            0.01776255,
+            0.02740917,
+            0.02217207,
+            0.03234423,
+            0.02580162,
+            0.03682891,
+            0.03904463,
+            0.01942315,
+            0.02072384,
+            0.00004097,
+            0.00005101,
+            0.00007457,
+            0.00003508,
+            0.00004210,
+            0.00003803,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
         ],
-        frequency_points=freq_points,
-        scattering_event_class=1,
-    )
-    # for line in si_pbesol.gammas.reshape(-1, 6):
-    #     print(("%10.8f, " * 6) % tuple(line))
-    np.testing.assert_allclose(
-        gammas_class1, np.swapaxes(_gammas, -1, -2).ravel(), rtol=0, atol=1e-2
-    )
-
-
-def test_imag_self_energy_scat_class2(si_pbesol):
-    """Imaginary part of self energy spectrum of Si.
+        [
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000728,
+            0.00000728,
+            0.00002201,
+            0.00022624,
+            0.00028946,
+            0.00028946,
+            0.00038736,
+            0.00038736,
+            0.00415534,
+            0.03667993,
+            0.03240766,
+            0.03240766,
+            0.00050274,
+            0.00050274,
+            0.00337024,
+            0.02935928,
+            0.03053801,
+            0.03053801,
+            0.00146473,
+            0.00146473,
+            0.00140248,
+            0.02775086,
+            0.02871662,
+            0.02871662,
+            0.00979262,
+            0.00979262,
+            0.01700920,
+            0.04388280,
+            0.05231049,
+            0.05231049,
+            0.00355424,
+            0.00355424,
+            0.01351094,
+            0.06235333,
+            0.03437465,
+            0.03437465,
+            0.00731397,
+            0.00731397,
+            0.02896588,
+            0.50067605,
+            0.50779324,
+            0.50779324,
+            0.00161440,
+            0.00161440,
+            0.01263256,
+            0.27319333,
+            0.27917018,
+            0.27917018,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00057618,
+            0.00033051,
+            0.00240702,
+            0.00990280,
+            0.00409632,
+            0.00652547,
+            0.00217505,
+            0.00195163,
+            0.01274449,
+            0.01213516,
+            0.02717067,
+            0.02293662,
+            0.00712953,
+            0.00811051,
+            0.01383178,
+            0.02037067,
+            0.03068992,
+            0.02374747,
+            0.02020952,
+            0.01977157,
+            0.03160744,
+            0.04024612,
+            0.04381027,
+            0.03949241,
+            0.01714475,
+            0.01764459,
+            0.05673104,
+            0.09304789,
+            0.05705200,
+            0.06221421,
+            0.02926385,
+            0.03288210,
+            0.06679574,
+            0.25418868,
+            0.45921877,
+            0.42341309,
+            0.01048868,
+            0.01797532,
+            0.08275328,
+            0.26595568,
+            0.32426329,
+            0.31898043,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+            0.00000000,
+        ],
+    ]
 
-    * specified frquency points
-    * scattering event class 2
+    freq_points = [
+        0.00000000,
+        3.41024688,
+        6.82049376,
+        10.23074063,
+        13.64098751,
+        17.05123439,
+        20.46148127,
+        23.87172814,
+        27.28197502,
+        30.69222190,
+    ]
 
-    """
     si_pbesol.mesh_numbers = [9, 9, 9]
     si_pbesol.init_phph_interaction()
-    _fpoints, _gammas = si_pbesol.run_imag_self_energy(
+    _, gammas = si_pbesol.run_imag_self_energy(
         si_pbesol.grid.grg2bzg[[1, 103]],
         [
             300,
         ],
         frequency_points=freq_points,
-        scattering_event_class=2,
+        scattering_event_class=scattering_class,
     )
     # for line in si_pbesol.gammas.reshape(-1, 6):
     #     print(("%10.8f, " * 6) % tuple(line))
     np.testing.assert_allclose(
-        gammas_class2, np.swapaxes(_gammas, -1, -2).ravel(), rtol=0, atol=1e-2
+        gammas_classes[scattering_class - 1],
+        np.swapaxes(gammas, -1, -2).ravel(),
+        rtol=0,
+        atol=1e-2,
     )
 
 
-def test_imag_self_energy_nacl_npoints(nacl_pbe):
+def test_imag_self_energy_nacl_npoints(nacl_pbe: Phono3py):
     """Imaginary part of self energy spectrum of NaCl.
 
     * at 10 frequency points sampled uniformly.
 
     """
+    freq_points_nacl = [
+        0.0,
+        1.63223063,
+        3.26446125,
+        4.89669188,
+        6.5289225,
+        8.16115313,
+        9.79338375,
+        11.42561438,
+        13.057845,
+        14.69007563,
+    ]
+    gammas_nacl = [
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.03396688,
+        0.03396688,
+        0.00687452,
+        0.21001764,
+        0.21001764,
+        0.12310439,
+        0.00297385,
+        0.00297385,
+        0.00227915,
+        0.10673763,
+        0.10673763,
+        0.06918881,
+        0.01003326,
+        0.01003326,
+        0.00996780,
+        0.03414868,
+        0.03414868,
+        0.02258494,
+        0.04027592,
+        0.04027592,
+        0.03603612,
+        0.57995646,
+        0.57995646,
+        0.39737731,
+        0.12705253,
+        0.12705253,
+        0.09246595,
+        0.88750309,
+        0.88750309,
+        0.60334780,
+        0.29968747,
+        0.29968747,
+        0.14257862,
+        0.22134950,
+        0.22134950,
+        0.09606896,
+        0.03941985,
+        0.03941985,
+        0.01632766,
+        0.00222574,
+        0.00222574,
+        0.00627294,
+        0.00240808,
+        0.00240808,
+        0.00688951,
+        0.00008074,
+        0.00008074,
+        0.00003641,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.02850846,
+        0.09000833,
+        0.19582553,
+        0.13715943,
+        0.19892888,
+        0.14203618,
+        0.00861856,
+        0.02747203,
+        0.05000735,
+        0.04441740,
+        0.11080545,
+        0.04172184,
+        0.00738182,
+        0.01722875,
+        0.03273830,
+        0.04517923,
+        0.02441539,
+        0.03277688,
+        0.03233818,
+        0.08459289,
+        0.19264167,
+        0.11281266,
+        0.45667245,
+        0.18491212,
+        0.10846241,
+        0.47768641,
+        1.04554356,
+        0.64678566,
+        0.83834225,
+        0.61795504,
+        0.19485590,
+        0.43708391,
+        0.24896003,
+        0.35882984,
+        0.30654914,
+        0.22471014,
+        0.03624311,
+        0.13350831,
+        0.12479592,
+        0.06750776,
+        0.02503182,
+        0.04543786,
+        0.00155614,
+        0.01088453,
+        0.00064712,
+        0.00392933,
+        0.00058749,
+        0.00022448,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+    ]
     nacl_pbe.mesh_numbers = [9, 9, 9]
     nacl_pbe.init_phph_interaction()
     _fpoints, _gammas = nacl_pbe.run_imag_self_energy(
@@ -1079,6 +1342,81 @@ def test_imag_self_energy_nacl_nac_npoints(nacl_pbe: Phono3py):
     * at q->0
 
     """
+    freq_points_nacl_nac = [
+        0.0,
+        1.63223063,
+        3.26446125,
+        4.89669188,
+        6.5289225,
+        8.16115313,
+        9.79338375,
+        11.42561438,
+        13.057845,
+        14.69007563,
+    ]
+    gammas_nacl_nac = [
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.20482566,
+        0.20482566,
+        0.12447648,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.10819754,
+        0.10819754,
+        0.06679962,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.03735364,
+        0.03735364,
+        0.02305203,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.69026924,
+        0.69026924,
+        0.42880009,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        1.05462484,
+        1.05462484,
+        0.64579913,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.24280747,
+        0.24280747,
+        0.15052565,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00013397,
+        0.00013397,
+        0.00008461,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+        0.00000000,
+    ]
+
     nacl_pbe.mesh_numbers = [9, 9, 9]
     nacl_pbe.init_phph_interaction(nac_q_direction=[1, 0, 0])
     _fpoints, _gammas = nacl_pbe.run_imag_self_energy(

From ebb9a241dda26c957a8b35553d35dbe304ece7e3 Mon Sep 17 00:00:00 2001
From: Atsushi Togo <atz.togo@gmail.com>
Date: Mon, 25 Dec 2023 16:25:18 +0900
Subject: [PATCH 14/19] Loosen tolerance of N_U gamma

---
 test/conductivity/test_kappa_RTA.py        |  7 ++-----
 test/conductivity/test_kappa_RTA_Wigner.py | 10 ++--------
 test/other/test_kaccum.py                  |  2 +-
 3 files changed, 5 insertions(+), 14 deletions(-)

diff --git a/test/conductivity/test_kappa_RTA.py b/test/conductivity/test_kappa_RTA.py
index 794a142f..228f7d88 100644
--- a/test/conductivity/test_kappa_RTA.py
+++ b/test/conductivity/test_kappa_RTA.py
@@ -263,11 +263,8 @@ def test_kappa_RTA_si_N_U(si_pbesol):
         ]
 
     # print(np.sum(gN), np.sum(gU))
-    np.testing.assert_allclose(
-        np.ravel(gN_ref) + np.ravel(gU_ref), gN.ravel() + gU.ravel(), atol=1e-2
-    )
-    np.testing.assert_allclose(np.ravel(gN_ref), gN.ravel(), atol=1e-3)
-    np.testing.assert_allclose(np.ravel(gU_ref), gU.ravel(), atol=1e-3)
+    np.testing.assert_allclose(np.sum(gN_ref, axis=1), gN[0, 0].sum(axis=1), atol=1e-3)
+    np.testing.assert_allclose(np.sum(gU_ref, axis=1), gU[0, 0].sum(axis=1), atol=1e-3)
 
 
 def test_kappa_RTA_nacl(nacl_pbe: Phono3py):
diff --git a/test/conductivity/test_kappa_RTA_Wigner.py b/test/conductivity/test_kappa_RTA_Wigner.py
index 38881d8a..14b2bd31 100644
--- a/test/conductivity/test_kappa_RTA_Wigner.py
+++ b/test/conductivity/test_kappa_RTA_Wigner.py
@@ -187,14 +187,8 @@ def test_kappa_RTA_si_N_U(si_pbesol: Phono3py):
             [0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000],
         ]
 
-    # print(np.sum(gN), np.sum(gU))
-    np.testing.assert_allclose(
-        np.sum([np.ravel(gN_ref), np.ravel(gU_ref)], axis=0),
-        gN.ravel() + gU.ravel(),
-        atol=1e-2,
-    )
-    np.testing.assert_allclose(np.ravel(gN_ref), gN.ravel(), atol=1e-3)
-    np.testing.assert_allclose(np.ravel(gU_ref), gU.ravel(), atol=1e-3)
+    np.testing.assert_allclose(np.sum(gN_ref, axis=1), gN[0, 0].sum(axis=1), atol=1e-3)
+    np.testing.assert_allclose(np.sum(gU_ref, axis=1), gU[0, 0].sum(axis=1), atol=1e-3)
 
 
 def test_kappa_RTA_nacl(nacl_pbe: Phono3py):
diff --git a/test/other/test_kaccum.py b/test/other/test_kaccum.py
index 7b0f1586..a2149dd4 100644
--- a/test/other/test_kaccum.py
+++ b/test/other/test_kaccum.py
@@ -234,7 +234,7 @@ def test_kappados_nacl(nacl_pbe: Phono3py):
     for f, (jval, ival) in zip(freq_points, kdos):
         print("[%.7f, %.7f, %.7f]," % (f, jval, ival))
     np.testing.assert_allclose(
-        gammados_nacl, np.vstack((freq_points, kdos.T)).T.ravel(), rtol=0, atol=1e-4
+        gammados_nacl, np.vstack((freq_points, kdos.T)).T, rtol=0, atol=1e-4
     )
 
     mfp_points_in = np.array(mfpdos_nacl).reshape(-1, 3)[:, 0]

From 89db2c948773c92abf4fb9c7c9e64c377bf70459 Mon Sep 17 00:00:00 2001
From: Atsushi Togo <atz.togo@gmail.com>
Date: Mon, 25 Dec 2023 16:43:34 +0900
Subject: [PATCH 15/19] Loosen tolerance of N_U gamma

---
 test/conductivity/test_kappa_RTA_Wigner.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/test/conductivity/test_kappa_RTA_Wigner.py b/test/conductivity/test_kappa_RTA_Wigner.py
index 14b2bd31..eb1020ed 100644
--- a/test/conductivity/test_kappa_RTA_Wigner.py
+++ b/test/conductivity/test_kappa_RTA_Wigner.py
@@ -187,8 +187,8 @@ def test_kappa_RTA_si_N_U(si_pbesol: Phono3py):
             [0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000],
         ]
 
-    np.testing.assert_allclose(np.sum(gN_ref, axis=1), gN[0, 0].sum(axis=1), atol=1e-3)
-    np.testing.assert_allclose(np.sum(gU_ref, axis=1), gU[0, 0].sum(axis=1), atol=1e-3)
+    np.testing.assert_allclose(np.sum(gN_ref, axis=1), gN[0, 0].sum(axis=1), atol=0.05)
+    np.testing.assert_allclose(np.sum(gU_ref, axis=1), gU[0, 0].sum(axis=1), atol=0.05)
 
 
 def test_kappa_RTA_nacl(nacl_pbe: Phono3py):

From 27f7d150f553a47792a566622873fd216a031cb9 Mon Sep 17 00:00:00 2001
From: Atsushi Togo <atz.togo@gmail.com>
Date: Mon, 25 Dec 2023 17:01:03 +0900
Subject: [PATCH 16/19] Update test_imag_self_energy.py

---
 test/conductivity/test_kappa_RTA.py   |    5 +-
 test/phonon3/test_imag_self_energy.py | 1374 ++++++++++++++++---------
 2 files changed, 916 insertions(+), 463 deletions(-)

diff --git a/test/conductivity/test_kappa_RTA.py b/test/conductivity/test_kappa_RTA.py
index 228f7d88..7f537600 100644
--- a/test/conductivity/test_kappa_RTA.py
+++ b/test/conductivity/test_kappa_RTA.py
@@ -262,9 +262,8 @@ def test_kappa_RTA_si_N_U(si_pbesol):
             [0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000],
         ]
 
-    # print(np.sum(gN), np.sum(gU))
-    np.testing.assert_allclose(np.sum(gN_ref, axis=1), gN[0, 0].sum(axis=1), atol=1e-3)
-    np.testing.assert_allclose(np.sum(gU_ref, axis=1), gU[0, 0].sum(axis=1), atol=1e-3)
+    np.testing.assert_allclose(np.sum(gN_ref, axis=1), gN[0, 0].sum(axis=1), atol=0.05)
+    np.testing.assert_allclose(np.sum(gU_ref, axis=1), gU[0, 0].sum(axis=1), atol=0.05)
 
 
 def test_kappa_RTA_nacl(nacl_pbe: Phono3py):
diff --git a/test/phonon3/test_imag_self_energy.py b/test/phonon3/test_imag_self_energy.py
index 006f8199..bb23a3e1 100644
--- a/test/phonon3/test_imag_self_energy.py
+++ b/test/phonon3/test_imag_self_energy.py
@@ -843,18 +843,575 @@ def test_imag_self_energy_detailed(si_pbesol: Phono3py):
     * contribution from each triplet is returned.
 
     """
-    detailed_gamma = [
-        0.00000000,
-        0.00653193,
-        0.02492913,
-        0.01682092,
-        0.01001680,
-        0.02181888,
-        0.01858641,
-        0.16208762,
-        0.09598706,
+    if si_pbesol._make_r0_average:
+        ref_detailed_gamma = [
+            0.00000000,
+            0.00653802,
+            0.02363130,
+            0.01692507,
+            0.01004761,
+            0.02173881,
+            0.01858746,
+            0.16194774,
+            0.09666959,
+            0.00000000,
+        ]
+    else:
+        ref_detailed_gamma = [
+            0.00000000,
+            0.00653581,
+            0.02368459,
+            0.01690030,
+            0.01000954,
+            0.02176237,
+            0.01858609,
+            0.16210109,
+            0.09666557,
+            0.00000000,
+        ]
+    ref_freq_points = [
         0.00000000,
+        3.41024688,
+        6.82049376,
+        10.23074063,
+        13.64098751,
+        17.05123439,
+        20.46148127,
+        23.87172814,
+        27.28197502,
+        30.69222190,
     ]
+    si_pbesol.mesh_numbers = [9, 9, 9]
+    si_pbesol.init_phph_interaction()
+    _, _, detailed_gammas = si_pbesol.run_imag_self_energy(
+        si_pbesol.grid.grg2bzg[
+            [
+                1,
+            ]
+        ],
+        [
+            300,
+        ],
+        frequency_points=ref_freq_points,
+        keep_gamma_detail=True,
+    )
+    print(
+        ",".join(
+            [f"{val:.8f}" for val in detailed_gammas[0][0, 0].sum(axis=(1, 2, 3, 4))]
+        )
+    )
+
+    np.testing.assert_allclose(
+        ref_detailed_gamma,
+        detailed_gammas[0][0, 0].sum(axis=(1, 2, 3, 4)),
+        rtol=0,
+        atol=1e-2,
+    )
+
+
+@pytest.mark.parametrize("scattering_class", [1, 2])
+def test_imag_self_energy_scat_classes(si_pbesol: Phono3py, scattering_class: int):
+    """Imaginary part of self energy spectrum of Si.
+
+    * specified frquency points
+    * scattering event class 1
+
+    """
+    if si_pbesol._make_r0_average:
+        gammas_classes = [
+            [
+                0.00000000,
+                0.00050914,
+                0.00157211,
+                0.00563846,
+                0.00015305,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00050914,
+                0.00157211,
+                0.00563846,
+                0.00015305,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00085927,
+                0.00259949,
+                0.00534777,
+                0.00032918,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.01895563,
+                0.01821133,
+                0.01325340,
+                0.00019835,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.02035501,
+                0.01816242,
+                0.01117072,
+                0.00020856,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.02035501,
+                0.01816242,
+                0.01117072,
+                0.00020856,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                -0.00000000,
+                0.00231716,
+                0.00298696,
+                0.03268244,
+                0.00004072,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00262906,
+                0.00348700,
+                0.02574137,
+                0.00005105,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00525958,
+                0.00633951,
+                0.03649681,
+                0.00007564,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.02085635,
+                0.01763752,
+                0.03894488,
+                0.00003533,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.02212879,
+                0.02748914,
+                0.01944958,
+                0.00004234,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                -0.00000000,
+                0.02358234,
+                0.02205344,
+                0.02055215,
+                0.00003810,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00000683,
+                0.00037207,
+                0.00050845,
+                0.00146778,
+                0.00970749,
+                0.00353066,
+                0.00731984,
+                0.00162686,
+                0.00000000,
+                0.00000000,
+                0.00000683,
+                0.00037207,
+                0.00050845,
+                0.00146778,
+                0.00970749,
+                0.00353066,
+                0.00731984,
+                0.00162686,
+                0.00000000,
+                0.00000000,
+                0.00002638,
+                0.00396814,
+                0.00332857,
+                0.00137407,
+                0.01690743,
+                0.01349900,
+                0.02901140,
+                0.01273512,
+                0.00000000,
+                0.00000000,
+                0.00023118,
+                0.03476451,
+                0.02979964,
+                0.02785536,
+                0.04377473,
+                0.06225918,
+                0.50035489,
+                0.27502450,
+                0.00000000,
+                0.00000000,
+                0.00030731,
+                0.03114938,
+                0.03096873,
+                0.02886262,
+                0.05228489,
+                0.03443653,
+                0.50724519,
+                0.28034918,
+                0.00000000,
+                0.00000000,
+                0.00030731,
+                0.03114938,
+                0.03096873,
+                0.02886262,
+                0.05228489,
+                0.03443653,
+                0.50724519,
+                0.28034918,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00056639,
+                0.00220827,
+                0.00705496,
+                0.02008815,
+                0.01662680,
+                0.02924063,
+                0.01043312,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00033174,
+                0.00194766,
+                0.00821226,
+                0.01980611,
+                0.01719952,
+                0.03277970,
+                0.01787071,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00254819,
+                0.01274535,
+                0.01399022,
+                0.03184290,
+                0.05631297,
+                0.06688341,
+                0.08304821,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.01035668,
+                0.01191994,
+                0.02053046,
+                0.04031371,
+                0.09202142,
+                0.25428652,
+                0.26568153,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00413498,
+                0.02716973,
+                0.03064807,
+                0.04365270,
+                0.05690000,
+                0.46061428,
+                0.32499384,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00660905,
+                0.02317015,
+                0.02369937,
+                0.04001464,
+                0.06215455,
+                0.42344655,
+                0.31899128,
+                0.00000000,
+            ],
+        ]
+    else:
+        gammas_classes = [
+            [
+                0.00000000,
+                0.00053353,
+                0.00155303,
+                0.00572261,
+                0.00015904,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00053353,
+                0.00155303,
+                0.00572261,
+                0.00015904,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00086235,
+                0.00260313,
+                0.00543624,
+                0.00032385,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.01895345,
+                0.01823921,
+                0.01325169,
+                0.00019884,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.02034551,
+                0.01819463,
+                0.01117239,
+                0.00020891,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.02034551,
+                0.01819463,
+                0.01117239,
+                0.00020891,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                -0.00000000,
+                0.00232330,
+                0.00298877,
+                0.03257165,
+                0.00004097,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00262851,
+                0.00348107,
+                0.02571148,
+                0.00005101,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00524095,
+                0.00631419,
+                0.03654861,
+                0.00007457,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.02088739,
+                0.01763613,
+                0.03903139,
+                0.00003508,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.02212442,
+                0.02747888,
+                0.01942910,
+                0.00004210,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                -0.00000000,
+                0.02359466,
+                0.02208502,
+                0.02054993,
+                0.00003803,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00000728,
+                0.00038854,
+                0.00050322,
+                0.00147681,
+                0.00978467,
+                0.00355448,
+                0.00731102,
+                0.00162748,
+                0.00000000,
+                0.00000000,
+                0.00000728,
+                0.00038854,
+                0.00050322,
+                0.00147681,
+                0.00978467,
+                0.00355448,
+                0.00731102,
+                0.00162748,
+                0.00000000,
+                0.00000000,
+                0.00002187,
+                0.00394283,
+                0.00339393,
+                0.00139240,
+                0.01684764,
+                0.01350382,
+                0.02897440,
+                0.01279260,
+                0.00000000,
+                0.00000000,
+                0.00022625,
+                0.03486847,
+                0.02951536,
+                0.02770783,
+                0.04371058,
+                0.06226158,
+                0.50091341,
+                0.27495914,
+                0.00000000,
+                0.00000000,
+                0.00029291,
+                0.03122415,
+                0.03069912,
+                0.02871384,
+                0.05230939,
+                0.03442249,
+                0.50771368,
+                0.28022971,
+                0.00000000,
+                0.00000000,
+                0.00029291,
+                0.03122415,
+                0.03069912,
+                0.02871384,
+                0.05230939,
+                0.03442249,
+                0.50771368,
+                0.28022971,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00056896,
+                0.00218168,
+                0.00706067,
+                0.02016255,
+                0.01658460,
+                0.02925112,
+                0.01045985,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00033277,
+                0.00195072,
+                0.00812467,
+                0.01988199,
+                0.01723836,
+                0.03281213,
+                0.01786515,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00252314,
+                0.01277760,
+                0.01390821,
+                0.03176217,
+                0.05637511,
+                0.06680493,
+                0.08310406,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.01047076,
+                0.01208806,
+                0.02046671,
+                0.04033510,
+                0.09200282,
+                0.25409682,
+                0.26587691,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00416347,
+                0.02707706,
+                0.03062116,
+                0.04361261,
+                0.05691939,
+                0.46020444,
+                0.32500277,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00670761,
+                0.02293840,
+                0.02373590,
+                0.04001628,
+                0.06220649,
+                0.42322997,
+                0.31900494,
+                0.00000000,
+            ],
+        ]
+
     freq_points = [
         0.00000000,
         3.41024688,
@@ -867,90 +1424,330 @@ def test_imag_self_energy_detailed(si_pbesol: Phono3py):
         27.28197502,
         30.69222190,
     ]
+
     si_pbesol.mesh_numbers = [9, 9, 9]
     si_pbesol.init_phph_interaction()
-    _, _, _detailed_gammas = si_pbesol.run_imag_self_energy(
-        si_pbesol.grid.grg2bzg[
-            [
-                1,
-            ]
-        ],
+    _, gammas = si_pbesol.run_imag_self_energy(
+        si_pbesol.grid.grg2bzg[[1, 103]],
         [
             300,
         ],
         frequency_points=freq_points,
-        keep_gamma_detail=True,
+        scattering_event_class=scattering_class,
     )
+
+    # print(",".join([f"{val:.8f}" for val in gammas.ravel()]))
+
     np.testing.assert_allclose(
-        detailed_gamma,
-        _detailed_gammas[0][0, 0].sum(axis=(1, 2, 3, 4)),
+        gammas_classes[scattering_class - 1],
+        gammas.ravel(),
         rtol=0,
         atol=1e-2,
     )
 
 
-@pytest.mark.parametrize("scattering_class", [1, 2])
-def test_imag_self_energy_scat_classes(si_pbesol: Phono3py, scattering_class: int):
-    """Imaginary part of self energy spectrum of Si.
+def test_imag_self_energy_nacl_npoints(nacl_pbe: Phono3py):
+    """Imaginary part of self energy spectrum of NaCl.
 
-    * specified frquency points
-    * scattering event class 1
+    * at 10 frequency points sampled uniformly.
 
     """
-    gammas_classes = [
-        [
-            0.00000000,
-            0.00000000,
-            0.00000000,
+    ref_freq_points_nacl = [
+        0.0,
+        1.63223063,
+        3.26446125,
+        4.89669188,
+        6.5289225,
+        8.16115313,
+        9.79338375,
+        11.42561438,
+        13.057845,
+        14.69007563,
+    ]
+    if nacl_pbe._make_r0_average:
+        ref_gammas_nacl = [
             -0.00000000,
+            0.03444344,
+            0.00296190,
+            0.00995132,
+            0.04048613,
+            0.12896394,
+            0.30069255,
+            0.03939077,
+            0.00239450,
             0.00000000,
+            -0.00000000,
+            0.03444344,
+            0.00296190,
+            0.00995132,
+            0.04048613,
+            0.12896394,
+            0.30069255,
+            0.03939077,
+            0.00239450,
             0.00000000,
-            0.00053387,
-            0.00053387,
-            0.00086230,
-            0.01894313,
-            0.02034210,
-            0.02034210,
-            0.00155506,
-            0.00155506,
-            0.00260125,
-            0.01821681,
-            0.01820381,
-            0.01820381,
-            0.00571765,
-            0.00571765,
-            0.00544460,
-            0.01325570,
-            0.01118428,
-            0.01118428,
-            0.00016153,
-            0.00016153,
-            0.00032679,
-            0.00020002,
-            0.00020927,
-            0.00020927,
-            0.00000000,
-            0.00000000,
-            0.00000000,
-            0.00000000,
-            0.00000000,
-            0.00000000,
-            0.00000000,
-            0.00000000,
+            -0.00000000,
+            0.00657903,
+            0.00226484,
+            0.00981263,
+            0.03409971,
+            0.09241457,
+            0.14150024,
+            0.01741770,
+            0.00662391,
+            0.00000000,
+            0.00000000,
+            0.21066682,
+            0.10639954,
+            0.03332928,
+            0.58912853,
+            0.88915724,
+            0.22361111,
+            0.00218072,
+            0.00007959,
+            0.00000000,
+            0.00000000,
+            0.21066682,
+            0.10639954,
+            0.03332928,
+            0.58912853,
+            0.88915724,
+            0.22361111,
+            0.00218072,
+            0.00007959,
+            0.00000000,
+            0.00000000,
+            0.12276466,
+            0.06860480,
+            0.02233716,
+            0.39686549,
+            0.59869124,
+            0.09705438,
+            0.00638271,
+            0.00004106,
+            0.00000000,
+            0.00000000,
+            0.02849354,
+            0.00857747,
+            0.00732109,
+            0.03185655,
+            0.10739965,
+            0.19867896,
+            0.03666808,
+            0.00156201,
             0.00000000,
+            -0.00000000,
+            0.08982201,
+            0.02720259,
+            0.01733289,
+            0.08427259,
+            0.47096454,
+            0.44401037,
+            0.13185056,
+            0.01080419,
             0.00000000,
+            -0.00000000,
+            0.19565691,
+            0.04806971,
+            0.03224006,
+            0.19087573,
+            1.03600654,
+            0.25216106,
+            0.12383447,
+            0.00063831,
             0.00000000,
+            -0.00000000,
+            0.13720381,
+            0.04404631,
+            0.04538619,
+            0.11331213,
+            0.65756232,
+            0.35607291,
+            0.06603592,
+            0.00422206,
             0.00000000,
+            -0.00000000,
+            0.19857224,
+            0.11162084,
+            0.02398068,
+            0.45400316,
+            0.84250476,
+            0.30483417,
+            0.02484116,
+            0.00060345,
             0.00000000,
+            -0.00000000,
+            0.14296266,
+            0.04254436,
+            0.03358157,
+            0.18849049,
+            0.62321643,
+            0.22408437,
+            0.04408339,
+            0.00022909,
             0.00000000,
+        ]
+    else:
+        ref_gammas_nacl = [
+            -0.00000000,
+            0.03412227,
+            0.00297577,
+            0.01003931,
+            0.04045780,
+            0.12658706,
+            0.30073860,
+            0.03955197,
+            0.00240808,
             0.00000000,
+            -0.00000000,
+            0.03412227,
+            0.00297577,
+            0.01003931,
+            0.04045780,
+            0.12658706,
+            0.30073860,
+            0.03955197,
+            0.00240808,
             0.00000000,
+            -0.00000000,
+            0.00685045,
+            0.00229162,
+            0.00998147,
+            0.03575956,
+            0.09125745,
+            0.14177508,
+            0.01645454,
+            0.00688951,
+            0.00000000,
+            0.00000000,
+            0.20963039,
+            0.10608340,
+            0.03415151,
+            0.58428262,
+            0.89036902,
+            0.22136832,
+            0.00222831,
+            0.00008074,
+            0.00000000,
+            0.00000000,
+            0.20963039,
+            0.10608340,
+            0.03415151,
+            0.58428262,
+            0.89036902,
+            0.22136832,
+            0.00222831,
+            0.00008074,
+            0.00000000,
+            0.00000000,
+            0.12229825,
+            0.06829476,
+            0.02275518,
+            0.39469016,
+            0.60149184,
+            0.09607742,
+            0.00627083,
+            0.00003641,
+            0.00000000,
+            0.00000000,
+            0.02865843,
+            0.00862395,
+            0.00744270,
+            0.03233683,
+            0.10742672,
+            0.19870264,
+            0.03663654,
+            0.00155614,
             0.00000000,
+            -0.00000000,
+            0.09000678,
+            0.02716669,
+            0.01726417,
+            0.08473104,
+            0.47222920,
+            0.44492775,
+            0.13129503,
+            0.01088453,
             0.00000000,
+            -0.00000000,
+            0.19661360,
+            0.04906932,
+            0.03243540,
+            0.19297825,
+            1.04352920,
+            0.25267591,
+            0.12478784,
+            0.00064712,
             0.00000000,
+            -0.00000000,
+            0.13715676,
+            0.04413874,
+            0.04550499,
+            0.11318286,
+            0.65612382,
+            0.35706399,
+            0.06590075,
+            0.00392933,
             0.00000000,
+            -0.00000000,
+            0.19838954,
+            0.11210084,
+            0.02401306,
+            0.45270625,
+            0.84299483,
+            0.30604381,
+            0.02503964,
+            0.00058749,
             0.00000000,
+            -0.00000000,
+            0.14215741,
+            0.04224664,
+            0.03269874,
+            0.18628124,
+            0.62264056,
+            0.22466635,
+            0.04542087,
+            0.00022448,
             0.00000000,
+        ]
+
+    nacl_pbe.mesh_numbers = [9, 9, 9]
+    nacl_pbe.init_phph_interaction()
+    fpoints, gammas = nacl_pbe.run_imag_self_energy(
+        nacl_pbe.grid.grg2bzg[[1, 103]],
+        [
+            300,
+        ],
+        num_frequency_points=10,
+    )
+
+    # print(",".join([f"{val:.8f}" for val in gammas.ravel()]))
+
+    np.testing.assert_allclose(ref_gammas_nacl, gammas.ravel(), rtol=0, atol=2e-2)
+    np.testing.assert_allclose(ref_freq_points_nacl, fpoints.ravel(), rtol=0, atol=1e-5)
+
+
+def test_imag_self_energy_nacl_nac_npoints(nacl_pbe: Phono3py):
+    """Imaginary part of self energy spectrum of NaCl.
+
+    * at 10 frequency points sampled uniformly.
+    * at q->0
+
+    """
+    ref_freq_points_nacl_nac = [
+        0.0,
+        1.63223063,
+        3.26446125,
+        4.89669188,
+        6.5289225,
+        8.16115313,
+        9.79338375,
+        11.42561438,
+        13.057845,
+        14.69007563,
+    ]
+    if nacl_pbe._make_r0_average:
+        ref_gammas_nacl_nac = [
             0.00000000,
             0.00000000,
             0.00000000,
@@ -965,30 +1762,6 @@ def test_imag_self_energy_scat_classes(si_pbesol: Phono3py, scattering_class: in
             0.00000000,
             0.00000000,
             0.00000000,
-            0.00233036,
-            0.00264690,
-            0.00525130,
-            0.02096414,
-            0.02200915,
-            0.02347515,
-            0.00297698,
-            0.00348529,
-            0.00638118,
-            0.01776255,
-            0.02740917,
-            0.02217207,
-            0.03234423,
-            0.02580162,
-            0.03682891,
-            0.03904463,
-            0.01942315,
-            0.02072384,
-            0.00004097,
-            0.00005101,
-            0.00007457,
-            0.00003508,
-            0.00004210,
-            0.00003803,
             0.00000000,
             0.00000000,
             0.00000000,
@@ -1005,13 +1778,39 @@ def test_imag_self_energy_scat_classes(si_pbesol: Phono3py, scattering_class: in
             0.00000000,
             0.00000000,
             0.00000000,
+            -0.00000000,
+            0.20515277,
+            0.10909453,
+            0.03621036,
+            0.69387687,
+            1.04033956,
+            0.24559392,
+            0.00013794,
             0.00000000,
             0.00000000,
+            -0.00000000,
+            0.20515277,
+            0.10909453,
+            0.03621036,
+            0.69387687,
+            1.04033956,
+            0.24559392,
+            0.00013794,
             0.00000000,
             0.00000000,
             0.00000000,
+            0.12702162,
+            0.06721975,
+            0.02254801,
+            0.43358877,
+            0.65296584,
+            0.15225307,
+            0.00008361,
             0.00000000,
             0.00000000,
+        ]
+    else:
+        ref_gammas_nacl_nac = [
             0.00000000,
             0.00000000,
             0.00000000,
@@ -1019,62 +1818,12 @@ def test_imag_self_energy_scat_classes(si_pbesol: Phono3py, scattering_class: in
             0.00000000,
             0.00000000,
             0.00000000,
-        ],
-        [
             0.00000000,
             0.00000000,
             0.00000000,
             0.00000000,
             0.00000000,
             0.00000000,
-            0.00000728,
-            0.00000728,
-            0.00002201,
-            0.00022624,
-            0.00028946,
-            0.00028946,
-            0.00038736,
-            0.00038736,
-            0.00415534,
-            0.03667993,
-            0.03240766,
-            0.03240766,
-            0.00050274,
-            0.00050274,
-            0.00337024,
-            0.02935928,
-            0.03053801,
-            0.03053801,
-            0.00146473,
-            0.00146473,
-            0.00140248,
-            0.02775086,
-            0.02871662,
-            0.02871662,
-            0.00979262,
-            0.00979262,
-            0.01700920,
-            0.04388280,
-            0.05231049,
-            0.05231049,
-            0.00355424,
-            0.00355424,
-            0.01351094,
-            0.06235333,
-            0.03437465,
-            0.03437465,
-            0.00731397,
-            0.00731397,
-            0.02896588,
-            0.50067605,
-            0.50779324,
-            0.50779324,
-            0.00161440,
-            0.00161440,
-            0.01263256,
-            0.27319333,
-            0.27917018,
-            0.27917018,
             0.00000000,
             0.00000000,
             0.00000000,
@@ -1092,342 +1841,47 @@ def test_imag_self_energy_scat_classes(si_pbesol: Phono3py, scattering_class: in
             0.00000000,
             0.00000000,
             0.00000000,
+            -0.00000000,
+            0.20357357,
+            0.10824350,
+            0.03724068,
+            0.68895266,
+            1.04602464,
+            0.24280786,
+            0.00013578,
             0.00000000,
-            0.00057618,
-            0.00033051,
-            0.00240702,
-            0.00990280,
-            0.00409632,
-            0.00652547,
-            0.00217505,
-            0.00195163,
-            0.01274449,
-            0.01213516,
-            0.02717067,
-            0.02293662,
-            0.00712953,
-            0.00811051,
-            0.01383178,
-            0.02037067,
-            0.03068992,
-            0.02374747,
-            0.02020952,
-            0.01977157,
-            0.03160744,
-            0.04024612,
-            0.04381027,
-            0.03949241,
-            0.01714475,
-            0.01764459,
-            0.05673104,
-            0.09304789,
-            0.05705200,
-            0.06221421,
-            0.02926385,
-            0.03288210,
-            0.06679574,
-            0.25418868,
-            0.45921877,
-            0.42341309,
-            0.01048868,
-            0.01797532,
-            0.08275328,
-            0.26595568,
-            0.32426329,
-            0.31898043,
             0.00000000,
+            -0.00000000,
+            0.20357357,
+            0.10824350,
+            0.03724068,
+            0.68895266,
+            1.04602464,
+            0.24280786,
+            0.00013578,
             0.00000000,
             0.00000000,
             0.00000000,
+            0.12602521,
+            0.06669333,
+            0.02319212,
+            0.43037527,
+            0.65646275,
+            0.15052589,
+            0.00008238,
             0.00000000,
             0.00000000,
-        ],
-    ]
-
-    freq_points = [
-        0.00000000,
-        3.41024688,
-        6.82049376,
-        10.23074063,
-        13.64098751,
-        17.05123439,
-        20.46148127,
-        23.87172814,
-        27.28197502,
-        30.69222190,
-    ]
-
-    si_pbesol.mesh_numbers = [9, 9, 9]
-    si_pbesol.init_phph_interaction()
-    _, gammas = si_pbesol.run_imag_self_energy(
-        si_pbesol.grid.grg2bzg[[1, 103]],
-        [
-            300,
-        ],
-        frequency_points=freq_points,
-        scattering_event_class=scattering_class,
-    )
-    # for line in si_pbesol.gammas.reshape(-1, 6):
-    #     print(("%10.8f, " * 6) % tuple(line))
-    np.testing.assert_allclose(
-        gammas_classes[scattering_class - 1],
-        np.swapaxes(gammas, -1, -2).ravel(),
-        rtol=0,
-        atol=1e-2,
-    )
-
-
-def test_imag_self_energy_nacl_npoints(nacl_pbe: Phono3py):
-    """Imaginary part of self energy spectrum of NaCl.
-
-    * at 10 frequency points sampled uniformly.
-
-    """
-    freq_points_nacl = [
-        0.0,
-        1.63223063,
-        3.26446125,
-        4.89669188,
-        6.5289225,
-        8.16115313,
-        9.79338375,
-        11.42561438,
-        13.057845,
-        14.69007563,
-    ]
-    gammas_nacl = [
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.03396688,
-        0.03396688,
-        0.00687452,
-        0.21001764,
-        0.21001764,
-        0.12310439,
-        0.00297385,
-        0.00297385,
-        0.00227915,
-        0.10673763,
-        0.10673763,
-        0.06918881,
-        0.01003326,
-        0.01003326,
-        0.00996780,
-        0.03414868,
-        0.03414868,
-        0.02258494,
-        0.04027592,
-        0.04027592,
-        0.03603612,
-        0.57995646,
-        0.57995646,
-        0.39737731,
-        0.12705253,
-        0.12705253,
-        0.09246595,
-        0.88750309,
-        0.88750309,
-        0.60334780,
-        0.29968747,
-        0.29968747,
-        0.14257862,
-        0.22134950,
-        0.22134950,
-        0.09606896,
-        0.03941985,
-        0.03941985,
-        0.01632766,
-        0.00222574,
-        0.00222574,
-        0.00627294,
-        0.00240808,
-        0.00240808,
-        0.00688951,
-        0.00008074,
-        0.00008074,
-        0.00003641,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.02850846,
-        0.09000833,
-        0.19582553,
-        0.13715943,
-        0.19892888,
-        0.14203618,
-        0.00861856,
-        0.02747203,
-        0.05000735,
-        0.04441740,
-        0.11080545,
-        0.04172184,
-        0.00738182,
-        0.01722875,
-        0.03273830,
-        0.04517923,
-        0.02441539,
-        0.03277688,
-        0.03233818,
-        0.08459289,
-        0.19264167,
-        0.11281266,
-        0.45667245,
-        0.18491212,
-        0.10846241,
-        0.47768641,
-        1.04554356,
-        0.64678566,
-        0.83834225,
-        0.61795504,
-        0.19485590,
-        0.43708391,
-        0.24896003,
-        0.35882984,
-        0.30654914,
-        0.22471014,
-        0.03624311,
-        0.13350831,
-        0.12479592,
-        0.06750776,
-        0.02503182,
-        0.04543786,
-        0.00155614,
-        0.01088453,
-        0.00064712,
-        0.00392933,
-        0.00058749,
-        0.00022448,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-    ]
-    nacl_pbe.mesh_numbers = [9, 9, 9]
-    nacl_pbe.init_phph_interaction()
-    _fpoints, _gammas = nacl_pbe.run_imag_self_energy(
-        nacl_pbe.grid.grg2bzg[[1, 103]],
-        [
-            300,
-        ],
-        num_frequency_points=10,
-    )
-    # for line in np.swapaxes(_gammas, -1, -2).ravel().reshape(-1, 6):
-    #     print(("%10.8f, " * 6) % tuple(line))
-    # print(_fpoints.ravel())
-    np.testing.assert_allclose(
-        gammas_nacl, np.swapaxes(_gammas, -1, -2).ravel(), rtol=0, atol=2e-2
-    )
-    np.testing.assert_allclose(freq_points_nacl, _fpoints.ravel(), rtol=0, atol=1e-5)
-
-
-def test_imag_self_energy_nacl_nac_npoints(nacl_pbe: Phono3py):
-    """Imaginary part of self energy spectrum of NaCl.
-
-    * at 10 frequency points sampled uniformly.
-    * at q->0
-
-    """
-    freq_points_nacl_nac = [
-        0.0,
-        1.63223063,
-        3.26446125,
-        4.89669188,
-        6.5289225,
-        8.16115313,
-        9.79338375,
-        11.42561438,
-        13.057845,
-        14.69007563,
-    ]
-    gammas_nacl_nac = [
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.20482566,
-        0.20482566,
-        0.12447648,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.10819754,
-        0.10819754,
-        0.06679962,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.03735364,
-        0.03735364,
-        0.02305203,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.69026924,
-        0.69026924,
-        0.42880009,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        1.05462484,
-        1.05462484,
-        0.64579913,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.24280747,
-        0.24280747,
-        0.15052565,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00013397,
-        0.00013397,
-        0.00008461,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-        0.00000000,
-    ]
+        ]
 
     nacl_pbe.mesh_numbers = [9, 9, 9]
     nacl_pbe.init_phph_interaction(nac_q_direction=[1, 0, 0])
-    _fpoints, _gammas = nacl_pbe.run_imag_self_energy(
+    fpoints, gammas = nacl_pbe.run_imag_self_energy(
         [nacl_pbe.grid.gp_Gamma], [300], num_frequency_points=10
     )
-    # for line in np.swapaxes(_gammas, -1, -2).ravel().reshape(-1, 6):
-    #     print(("%10.8f, " * 6) % tuple(line))
-    # print(_fpoints.ravel())
-    np.testing.assert_allclose(
-        freq_points_nacl_nac, _fpoints.ravel(), rtol=0, atol=1e-5
-    )
+
+    print(",".join([f"{val:.8f}" for val in gammas.ravel()]))
+
     np.testing.assert_allclose(
-        gammas_nacl_nac, np.swapaxes(_gammas, -1, -2).ravel(), rtol=0, atol=2e-2
+        ref_freq_points_nacl_nac, fpoints.ravel(), rtol=0, atol=1e-5
     )
+    np.testing.assert_allclose(ref_gammas_nacl_nac, gammas.ravel(), rtol=0, atol=2e-2)

From 37eb8bb74ccb99908310e67d097b63479f1a0634 Mon Sep 17 00:00:00 2001
From: Atsushi Togo <atz.togo@gmail.com>
Date: Mon, 25 Dec 2023 17:50:23 +0900
Subject: [PATCH 17/19] Update test_real_self_energy.py and
 test_spectral_function.py

---
 .../phono3py-pytest-conda-mkl-v2.yml          |  51 +
 test/phonon3/test_imag_self_energy.py         |   2 +-
 test/phonon3/test_interaction.py              | 326 +++---
 test/phonon3/test_real_self_energy.py         | 693 ++++++++-----
 test/phonon3/test_spectral_function.py        | 927 ++++++++++++------
 5 files changed, 1288 insertions(+), 711 deletions(-)
 create mode 100644 .github/workflows/phono3py-pytest-conda-mkl-v2.yml

diff --git a/.github/workflows/phono3py-pytest-conda-mkl-v2.yml b/.github/workflows/phono3py-pytest-conda-mkl-v2.yml
new file mode 100644
index 00000000..77e87e6f
--- /dev/null
+++ b/.github/workflows/phono3py-pytest-conda-mkl-v2.yml
@@ -0,0 +1,51 @@
+name: Pytest with mkl and --v2 option
+
+on:
+  pull_request:
+    branches: [ develop ]
+  push:
+    branches-ignore:
+    - publish-gh-pages
+    - master
+    - rc
+
+jobs:
+  build-linux:
+    runs-on: ubuntu-latest
+    defaults:
+      run:
+        shell: bash -l {0}
+    strategy:
+      matrix:
+        python-version: ["3.11"]
+
+    steps:
+    - uses: actions/checkout@v3
+    # Use conda-incubator/setup-miniconda for precise control of conda infrastructure
+    - uses: conda-incubator/setup-miniconda@v2
+      with:
+        miniforge-version: latest
+    - name: Install dependent packages
+      run: |
+        conda activate test
+        conda install --yes python=${{ matrix.python-version }}
+        #conda install --yes matplotlib-base pyyaml "libblas=*=*openblas" openblas h5py scipy pytest codecov pytest-cov spglib alm cmake c-compiler
+        conda install --yes matplotlib-base pyyaml "libblas=*=*mkl" mkl-include h5py scipy pytest codecov pytest-cov spglib alm cmake c-compiler
+    - name: Install phonopy develop branch
+      run: |
+        conda activate test
+        git clone --depth 1 https://github.com/phonopy/phonopy.git
+        cd phonopy
+        pip install -e . -vvv
+        cd ..
+    - name: Install phono3py
+      run: |
+        conda activate test
+        pip install -e . -vvv
+    - name: Run pytest
+      run: |
+        pytest --v2 -v --cov=./ --cov-report=xml test
+    - name: Upload coverage to Codecov
+      uses: codecov/codecov-action@v3
+      with:
+        verbose: true
diff --git a/test/phonon3/test_imag_self_energy.py b/test/phonon3/test_imag_self_energy.py
index bb23a3e1..edae5771 100644
--- a/test/phonon3/test_imag_self_energy.py
+++ b/test/phonon3/test_imag_self_energy.py
@@ -1879,7 +1879,7 @@ def test_imag_self_energy_nacl_nac_npoints(nacl_pbe: Phono3py):
         [nacl_pbe.grid.gp_Gamma], [300], num_frequency_points=10
     )
 
-    print(",".join([f"{val:.8f}" for val in gammas.ravel()]))
+    # print(",".join([f"{val:.8f}" for val in gammas.ravel()]))
 
     np.testing.assert_allclose(
         ref_freq_points_nacl_nac, fpoints.ravel(), rtol=0, atol=1e-5
diff --git a/test/phonon3/test_interaction.py b/test/phonon3/test_interaction.py
index 3ea907ac..06da2b3b 100644
--- a/test/phonon3/test_interaction.py
+++ b/test/phonon3/test_interaction.py
@@ -11,187 +11,191 @@
 from phono3py import Phono3py
 from phono3py.phonon3.interaction import Interaction
 
-itr_RTA_Si = [
-    4.522052e-08,
-    4.896362e-08,
-    4.614211e-08,
-    4.744361e-08,
-    4.832248e-08,
-    4.698535e-08,
-    4.597876e-08,
-    4.645423e-08,
-    4.659572e-08,
-    4.730222e-08,
-]
-
-itr_RTA_AlN = [
-    7.456796e-08,
-    7.242121e-08,
-    7.068141e-08,
-    7.059521e-08,
-    7.289497e-08,
-    7.127172e-08,
-    7.082734e-08,
-    7.394367e-08,
-    7.084351e-08,
-    7.083299e-08,
-    7.085792e-08,
-    7.124150e-08,
-    7.048386e-08,
-    7.062840e-08,
-    7.036795e-08,
-    7.043995e-08,
-    7.366440e-08,
-    7.136803e-08,
-    6.988469e-08,
-    6.989518e-08,
-    7.179516e-08,
-    7.038043e-08,
-    7.011416e-08,
-    7.278196e-08,
-    6.999028e-08,
-    7.009615e-08,
-    7.018236e-08,
-    7.025054e-08,
-    6.977425e-08,
-    6.993095e-08,
-    6.962119e-08,
-    6.964423e-08,
-    7.121739e-08,
-    6.939940e-08,
-    6.834705e-08,
-    6.847351e-08,
-    6.977063e-08,
-    6.872065e-08,
-    6.863218e-08,
-    7.055696e-08,
-    6.836064e-08,
-    6.854052e-08,
-    6.864199e-08,
-    6.849059e-08,
-    6.826958e-08,
-    6.837379e-08,
-    6.808307e-08,
-    6.804480e-08,
-    6.961289e-08,
-    6.816170e-08,
-    6.730028e-08,
-    6.746055e-08,
-    6.851460e-08,
-    6.764892e-08,
-    6.754060e-08,
-    6.913662e-08,
-    6.729303e-08,
-    6.736722e-08,
-    6.734663e-08,
-    6.743441e-08,
-    6.713107e-08,
-    6.710084e-08,
-    6.698233e-08,
-    6.694871e-08,
-]
-
-itr_RTA_AlN_r0_ave = [
-    7.451662e-08,
-    7.248965e-08,
-    7.068341e-08,
-    7.038257e-08,
-    7.291756e-08,
-    7.130737e-08,
-    7.073777e-08,
-    7.391677e-08,
-    7.086006e-08,
-    7.077947e-08,
-    7.084617e-08,
-    7.128499e-08,
-    7.036749e-08,
-    7.057057e-08,
-    7.032233e-08,
-    7.041152e-08,
-    7.366076e-08,
-    7.149180e-08,
-    6.992398e-08,
-    6.972641e-08,
-    7.187472e-08,
-    7.046525e-08,
-    7.006265e-08,
-    7.280888e-08,
-    7.005107e-08,
-    7.008412e-08,
-    7.019342e-08,
-    7.034898e-08,
-    6.969589e-08,
-    6.990595e-08,
-    6.961230e-08,
-    6.966506e-08,
-    7.121203e-08,
-    6.954065e-08,
-    6.839930e-08,
-    6.831861e-08,
-    6.986872e-08,
-    6.882433e-08,
-    6.859035e-08,
-    7.059587e-08,
-    6.844120e-08,
-    6.854220e-08,
-    6.865246e-08,
-    6.861039e-08,
-    6.819986e-08,
-    6.835737e-08,
-    6.808818e-08,
-    6.808952e-08,
-    6.954409e-08,
-    6.824539e-08,
-    6.732596e-08,
-    6.726087e-08,
-    6.854755e-08,
-    6.770693e-08,
-    6.745257e-08,
-    6.910600e-08,
-    6.733516e-08,
-    6.731725e-08,
-    6.731323e-08,
-    6.749548e-08,
-    6.700802e-08,
-    6.703569e-08,
-    6.694826e-08,
-    6.694365e-08,
-]
-
 
 @pytest.mark.parametrize("lang", ["C", "Python"])
 def test_interaction_RTA_si(si_pbesol: Phono3py, lang: Literal["C", "Python"]):
     """Test interaction_strength of Si."""
+    if si_pbesol._make_r0_average:
+        ref_itr_RTA_Si = [
+            4.522052e-08,
+            4.896362e-08,
+            4.614211e-08,
+            4.744361e-08,
+            4.832248e-08,
+            4.698535e-08,
+            4.597876e-08,
+            4.645423e-08,
+            4.659572e-08,
+            4.730222e-08,
+        ]
+    else:
+        ref_itr_RTA_Si = [
+            4.522052e-08,
+            4.896362e-08,
+            4.614211e-08,
+            4.744361e-08,
+            4.832248e-08,
+            4.698535e-08,
+            4.597876e-08,
+            4.645423e-08,
+            4.659572e-08,
+            4.730222e-08,
+        ]
+
     itr = _get_irt(si_pbesol, [4, 4, 4])
     itr.set_grid_point(1)
     itr.run(lang=lang)
     # _show(itr)
     # (10, 6, 6, 6)
     np.testing.assert_allclose(
-        itr.interaction_strength.sum(axis=(1, 2, 3)), itr_RTA_Si, rtol=0, atol=1e-10
+        itr.interaction_strength.sum(axis=(1, 2, 3)), ref_itr_RTA_Si, rtol=0, atol=1e-10
     )
 
 
 def test_interaction_RTA_AlN(aln_lda: Phono3py):
     """Test interaction_strength of AlN."""
-    itr = _get_irt(aln_lda, [7, 7, 7])
-    itr.set_grid_point(1)
-    itr.run()
-    # _show(itr)
-    np.testing.assert_allclose(
-        itr.interaction_strength.sum(axis=(1, 2, 3)), itr_RTA_AlN, rtol=0, atol=1e-10
-    )
-
+    if aln_lda._make_r0_average:
+        ref_itr_RTA_AlN = [
+            7.456796e-08,
+            7.242121e-08,
+            7.068141e-08,
+            7.059521e-08,
+            7.289497e-08,
+            7.127172e-08,
+            7.082734e-08,
+            7.394367e-08,
+            7.084351e-08,
+            7.083299e-08,
+            7.085792e-08,
+            7.124150e-08,
+            7.048386e-08,
+            7.062840e-08,
+            7.036795e-08,
+            7.043995e-08,
+            7.366440e-08,
+            7.136803e-08,
+            6.988469e-08,
+            6.989518e-08,
+            7.179516e-08,
+            7.038043e-08,
+            7.011416e-08,
+            7.278196e-08,
+            6.999028e-08,
+            7.009615e-08,
+            7.018236e-08,
+            7.025054e-08,
+            6.977425e-08,
+            6.993095e-08,
+            6.962119e-08,
+            6.964423e-08,
+            7.121739e-08,
+            6.939940e-08,
+            6.834705e-08,
+            6.847351e-08,
+            6.977063e-08,
+            6.872065e-08,
+            6.863218e-08,
+            7.055696e-08,
+            6.836064e-08,
+            6.854052e-08,
+            6.864199e-08,
+            6.849059e-08,
+            6.826958e-08,
+            6.837379e-08,
+            6.808307e-08,
+            6.804480e-08,
+            6.961289e-08,
+            6.816170e-08,
+            6.730028e-08,
+            6.746055e-08,
+            6.851460e-08,
+            6.764892e-08,
+            6.754060e-08,
+            6.913662e-08,
+            6.729303e-08,
+            6.736722e-08,
+            6.734663e-08,
+            6.743441e-08,
+            6.713107e-08,
+            6.710084e-08,
+            6.698233e-08,
+            6.694871e-08,
+        ]
+    else:
+        ref_itr_RTA_AlN = [
+            7.456796e-08,
+            7.242121e-08,
+            7.068141e-08,
+            7.059521e-08,
+            7.289497e-08,
+            7.127172e-08,
+            7.082734e-08,
+            7.394367e-08,
+            7.084351e-08,
+            7.083299e-08,
+            7.085792e-08,
+            7.124150e-08,
+            7.048386e-08,
+            7.062840e-08,
+            7.036795e-08,
+            7.043995e-08,
+            7.366440e-08,
+            7.136803e-08,
+            6.988469e-08,
+            6.989518e-08,
+            7.179516e-08,
+            7.038043e-08,
+            7.011416e-08,
+            7.278196e-08,
+            6.999028e-08,
+            7.009615e-08,
+            7.018236e-08,
+            7.025054e-08,
+            6.977425e-08,
+            6.993095e-08,
+            6.962119e-08,
+            6.964423e-08,
+            7.121739e-08,
+            6.939940e-08,
+            6.834705e-08,
+            6.847351e-08,
+            6.977063e-08,
+            6.872065e-08,
+            6.863218e-08,
+            7.055696e-08,
+            6.836064e-08,
+            6.854052e-08,
+            6.864199e-08,
+            6.849059e-08,
+            6.826958e-08,
+            6.837379e-08,
+            6.808307e-08,
+            6.804480e-08,
+            6.961289e-08,
+            6.816170e-08,
+            6.730028e-08,
+            6.746055e-08,
+            6.851460e-08,
+            6.764892e-08,
+            6.754060e-08,
+            6.913662e-08,
+            6.729303e-08,
+            6.736722e-08,
+            6.734663e-08,
+            6.743441e-08,
+            6.713107e-08,
+            6.710084e-08,
+            6.698233e-08,
+            6.694871e-08,
+        ]
 
-def test_interaction_RTA_AlN_r0_ave(aln_lda: Phono3py):
-    """Test interaction_strength of AlN."""
-    itr = _get_irt(aln_lda, [7, 7, 7], make_r0_average=True)
+    itr = _get_irt(aln_lda, [7, 7, 7])
     itr.set_grid_point(1)
     itr.run()
-    # _show(itr)
+    _show(itr)
     np.testing.assert_allclose(
         itr.interaction_strength.sum(axis=(1, 2, 3)),
-        itr_RTA_AlN_r0_ave,
+        ref_itr_RTA_AlN,
         rtol=0,
         atol=1e-10,
     )
diff --git a/test/phonon3/test_real_self_energy.py b/test/phonon3/test_real_self_energy.py
index b3c2c3fb..c51c37d9 100644
--- a/test/phonon3/test_real_self_energy.py
+++ b/test/phonon3/test_real_self_energy.py
@@ -4,252 +4,51 @@
 from phono3py import Phono3py
 from phono3py.phonon3.real_self_energy import ImagToReal
 
-si_pbesol_Delta = [
-    [-0.0057666, -0.0057666, -0.01639729, -0.14809965, -0.15091765, -0.15091765],
-    [-0.02078728, -0.02102094, -0.06573269, -0.11432603, -0.1366966, -0.14371315],
-]
 
-si_pbesol_Delta_fps = [
-    [
-        -0.00576660,
-        -0.00594616,
-        -0.00840087,
-        -0.00960344,
-        -0.00576660,
-        -0.00594616,
-        -0.00840087,
-        -0.00960344,
-        -0.01493508,
-        -0.01639729,
-        -0.01997820,
-        -0.02070427,
-        -0.15511645,
-        -0.14747203,
-        -0.14809966,
-        -0.14230763,
-        -0.15674925,
-        -0.15684992,
-        -0.15983868,
-        -0.15091767,
-        -0.15674925,
-        -0.15684992,
-        -0.15983868,
-        -0.15091767,
-    ],
-    [
-        -0.01990306,
-        -0.02077094,
-        -0.01798066,
-        -0.01935581,
-        -0.02158076,
-        -0.02190634,
-        -0.02195633,
-        -0.01882258,
-        -0.05740055,
-        -0.05240406,
-        -0.06252644,
-        -0.05651015,
-        -0.13072273,
-        -0.11929265,
-        -0.13472599,
-        -0.13105120,
-        -0.15191900,
-        -0.14202698,
-        -0.14371246,
-        -0.14168892,
-        -0.14760248,
-        -0.13907618,
-        -0.14275290,
-        -0.14100562,
-    ],
-]
-
-# imag-self-energy Si-PBEsol 50x50x50 gp=5, bi=4, 101 points, 300K
-im_part = [
-    [0.0000000, 0.0000000, -0.0000000, -0.1750223, 0.1534611, -0.1794583],
-    [0.3069222, 0.0180686, 0.3069222, -0.1692049, 0.4603833, -0.1636592],
-    [0.6138444, 0.0158916, 0.6138444, -0.1621245, 0.7673055, -0.1625514],
-    [0.9207667, 0.0238034, 0.9207667, -0.1556618, 1.0742278, -0.1484696],
-    [1.2276889, 0.0131519, 1.2276889, -0.1515719, 1.3811500, -0.1525501],
-    [1.5346111, 0.0124129, 1.5346111, -0.1541357, 1.6880722, -0.1566124],
-    [1.8415333, 0.0165506, 1.8415333, -0.1556995, 1.9949944, -0.1567434],
-    [2.1484555, 0.0196960, 2.1484555, -0.1556492, 2.3019166, -0.1563791],
-    [2.4553778, 0.0225276, 2.4553778, -0.1553117, 2.6088389, -0.1562531],
-    [2.7623000, 0.0269193, 2.7623000, -0.1536529, 2.9157611, -0.1520174],
-    [3.0692222, 0.0247502, 3.0692222, -0.1530976, 3.2226833, -0.1545476],
-    [3.3761444, 0.0253261, 3.3761444, -0.1565178, 3.5296055, -0.1617560],
-    [3.6830666, 0.0360216, 3.6830666, -0.1586552, 3.8365277, -0.1618262],
-    [3.9899888, 0.0510642, 3.9899888, -0.1523272, 4.1434499, -0.1463620],
-    [4.2969111, 0.0494221, 4.2969111, -0.1428688, 4.4503722, -0.1388442],
-    [4.6038333, 0.0474328, 4.6038333, -0.1361604, 4.7572944, -0.1307086],
-    [4.9107555, 0.0370451, 4.9107555, -0.1345154, 5.0642166, -0.1359581],
-    [5.2176777, 0.0375397, 5.2176777, -0.1361887, 5.3711388, -0.1356714],
-    [5.5245999, 0.0345936, 5.5245999, -0.1377925, 5.6780610, -0.1390885],
-    [5.8315222, 0.0327132, 5.8315222, -0.1425343, 5.9849833, -0.1472336],
-    [6.1384444, 0.0374592, 6.1384444, -0.1489307, 6.2919055, -0.1562694],
-    [6.4453666, 0.0555985, 6.4453666, -0.1481088, 6.5988277, -0.1452657],
-    [6.7522888, 0.0586765, 6.7522888, -0.1409779, 6.9057499, -0.1375563],
-    [7.0592110, 0.0560470, 7.0592110, -0.1371741, 7.2126721, -0.1365273],
-    [7.3661333, 0.0550400, 7.3661333, -0.1372613, 7.5195944, -0.1387434],
-    [7.6730555, 0.0565263, 7.6730555, -0.1399341, 7.8265166, -0.1440837],
-    [7.9799777, 0.0624044, 7.9799777, -0.1457614, 8.1334388, -0.1582010],
-    [8.2868999, 0.1009214, 8.2868999, -0.1369623, 8.4403610, -0.1261905],
-    [8.5938221, 0.1090238, 8.5938221, -0.1087372, 8.7472832, -0.0870371],
-    [8.9007444, 0.0807253, 8.9007444, -0.0903838, 9.0542055, -0.0835210],
-    [9.2076666, 0.0658383, 9.2076666, -0.0875470, 9.3611277, -0.0853012],
-    [9.5145888, 0.0592222, 9.5145888, -0.0867791, 9.6680499, -0.0838069],
-    [9.8215110, 0.0521071, 9.8215110, -0.0853895, 9.9749721, -0.0820186],
-    [10.1284332, 0.0419588, 10.1284332, -0.0862870, 10.2818943, -0.0860513],
-    [10.4353554, 0.0364097, 10.4353554, -0.0892629, 10.5888165, -0.0892228],
-    [10.7422777, 0.0316193, 10.7422777, -0.0922975, 10.8957388, -0.0926032],
-    [11.0491999, 0.0274798, 11.0491999, -0.0955924, 11.2026610, -0.0960711],
-    [11.3561221, 0.0233126, 11.3561221, -0.0994131, 11.5095832, -0.1004271],
-    [11.6630443, 0.0193464, 11.6630443, -0.1043388, 11.8165054, -0.1065527],
-    [11.9699665, 0.0174292, 11.9699665, -0.1099907, 12.1234276, -0.1125414],
-    [12.2768888, 0.0164239, 12.2768888, -0.1157951, 12.4303499, -0.1188108],
-    [12.5838110, 0.0165308, 12.5838110, -0.1218120, 12.7372721, -0.1253937],
-    [12.8907332, 0.0184723, 12.8907332, -0.1275275, 13.0441943, -0.1309579],
-    [13.1976554, 0.0211215, 13.1976554, -0.1325454, 13.3511165, -0.1358727],
-    [13.5045776, 0.0244407, 13.5045776, -0.1369047, 13.6580387, -0.1400194],
-    [13.8114999, 0.0282908, 13.8114999, -0.1404205, 13.9649610, -0.1429165],
-    [14.1184221, 0.0313175, 14.1184221, -0.1435582, 14.2718832, -0.1462968],
-    [14.4253443, 0.0348581, 14.4253443, -0.1467576, 14.5788054, -0.1495649],
-    [14.7322665, 0.0386150, 14.7322665, -0.1500845, 14.8857276, -0.1533339],
-    [15.0391887, 0.0424503, 15.0391887, -0.1550110, 15.1926498, -0.1625259],
-    [15.3461109, 0.0605747, 15.3461109, -0.1550584, 15.4995720, -0.1547951],
-    [15.6530332, 0.0727408, 15.6530332, -0.1443151, 15.8064943, -0.1346934],
-    [15.9599554, 0.0625829, 15.9599554, -0.1346277, 16.1134165, -0.1305515],
-    [16.2668776, 0.0547742, 16.2668776, -0.1324223, 16.4203387, -0.1301107],
-    [16.5737998, 0.0459500, 16.5737998, -0.1348752, 16.7272609, -0.1365713],
-    [16.8807220, 0.0432888, 16.8807220, -0.1397155, 17.0341831, -0.1410867],
-    [17.1876443, 0.0398939, 17.1876443, -0.1450244, 17.3411054, -0.1471968],
-    [17.4945665, 0.0351088, 17.4945665, -0.1540409, 17.6480276, -0.1617873],
-    [17.8014887, 0.0424833, 17.8014887, -0.1635035, 17.9549498, -0.1699703],
-    [18.1084109, 0.0556675, 18.1084109, -0.1649880, 18.2618720, -0.1626782],
-    [18.4153331, 0.0532241, 18.4153331, -0.1631579, 18.5687942, -0.1618524],
-    [18.7222554, 0.0458460, 18.7222554, -0.1672846, 18.8757165, -0.1709147],
-    [19.0291776, 0.0443150, 19.0291776, -0.1758322, 19.1826387, -0.1808661],
-    [19.3360998, 0.0454289, 19.3360998, -0.1853104, 19.4895609, -0.1911626],
-    [19.6430220, 0.0483353, 19.6430220, -0.1952856, 19.7964831, -0.2019949],
-    [19.9499442, 0.0534799, 19.9499442, -0.2053378, 20.1034053, -0.2123304],
-    [20.2568665, 0.0599861, 20.2568665, -0.2151359, 20.4103276, -0.2225551],
-    [20.5637887, 0.0685856, 20.5637887, -0.2240731, 20.7172498, -0.2305568],
-    [20.8707109, 0.0755373, 20.8707109, -0.2331629, 21.0241720, -0.2419628],
-    [21.1776331, 0.0906438, 21.1776331, -0.2384003, 21.3310942, -0.2380604],
-    [21.4845553, 0.0827018, 21.4845553, -0.2476712, 21.6380164, -0.2593767],
-    [21.7914775, 0.0907297, 21.7914775, -0.2660044, 21.9449386, -0.2793854],
-    [22.0983998, 0.1025946, 22.0983998, -0.2859215, 22.2518609, -0.3026711],
-    [22.4053220, 0.1210133, 22.4053220, -0.3084041, 22.5587831, -0.3297156],
-    [22.7122442, 0.1517773, 22.7122442, -0.3307280, 22.8657053, -0.3535969],
-    [23.0191664, 0.1918115, 23.0191664, -0.3505455, 23.1726275, -0.3769971],
-    [23.3260886, 0.2484881, 23.3260886, -0.3659809, 23.4795497, -0.3980745],
-    [23.6330109, 0.3449959, 23.6330109, -0.3587633, 23.7864720, -0.3785512],
-    [23.9399331, 0.4932745, 23.9399331, -0.2683146, 24.0933942, -0.1740930],
-    [24.2468553, 0.4000672, 24.2468553, -0.1714061, 24.4003164, -0.1388929],
-    [24.5537775, 0.3476085, 24.5537775, -0.1478397, 24.7072386, -0.1341295],
-    [24.8606997, 0.3031722, 24.8606997, -0.1588841, 25.0141608, -0.1796324],
-    [25.1676220, 0.3332258, 25.1676220, -0.1716723, 25.3210831, -0.1741573],
-    [25.4745442, 0.3514490, 25.4745442, -0.1621265, 25.6280053, -0.1553650],
-    [25.7814664, 0.3514801, 25.7814664, -0.1503569, 25.9349275, -0.1458311],
-    [26.0883886, 0.3490583, 26.0883886, -0.1437619, 26.2418497, -0.1387991],
-    [26.3953108, 0.3346525, 26.3953108, -0.1471754, 26.5487719, -0.1497006],
-    [26.7022331, 0.3145614, 26.7022331, -0.1719482, 26.8556942, -0.1898755],
-    [27.0091553, 0.2913173, 27.0091553, -0.2370443, 27.1626164, -0.2939869],
-    [27.3160775, 0.2707732, 27.3160775, -0.4139632, 27.4695386, -0.6910918],
-    [27.6229997, 0.9436577, 27.6229997, -0.3688420, 27.7764608, -0.2026185],
-    [27.9299219, 0.9147269, 27.9299219, -0.1095194, 28.0833830, -0.0365244],
-    [28.2368441, 0.9515446, 28.2368441, 0.0642006, 28.3903052, 0.1596622],
-    [28.5437664, 0.9296466, 28.5437664, 0.2357042, 28.6972275, 0.3228099],
-    [28.8506886, 0.9383991, 28.8506886, 0.4390380, 29.0041497, 0.6142345],
-    [29.1576108, 0.7465231, 29.1576108, 0.6502426, 29.3110719, 0.8357126],
-    [29.4645330, 0.3472854, 29.4645330, 0.6927159, 29.6179941, 0.6873352],
-    [29.7714552, 0.2258269, 29.7714552, 0.6147208, 29.9249163, 0.6117702],
-    [30.0783775, 0.1397870, 30.0783775, 0.5578788, 30.2318386, 0.5591731],
-    [30.3852997, 0.0468188, 30.3852997, 0.4941608, 30.5387608, 0.4706733],
-    [30.6922219, 0.0000000, 30.6922219, 0.4173657, 30.8456830, 0.3821416],
-]
-delta_nacl_nac = [
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    -0.43835832,
-    -0.43835832,
-    -0.27175512,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    -0.24732785,
-    -0.24732785,
-    -0.15332798,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    -0.45125778,
-    -0.45125778,
-    -0.27975198,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    -0.80781739,
-    -0.80781739,
-    -0.50079699,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    -0.36217245,
-    -0.36217245,
-    -0.22452456,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.54848940,
-    0.54848940,
-    0.34002959,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.29335952,
-    0.29335952,
-    0.18186480,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.16329650,
-    0.16329650,
-    0.10123375,
-    0.00000000,
-    0.00000000,
-    0.00000000,
-    0.11208511,
-    0.11208511,
-    0.06948585,
-]
-freq_points_nacl_nac = [
-    0.0,
-    1.63223063,
-    3.26446125,
-    4.89669188,
-    6.5289225,
-    8.16115313,
-    9.79338375,
-    11.42561438,
-    13.057845,
-    14.69007563,
-]
-
-
-def test_real_self_energy_with_band_indices(si_pbesol):
+def test_real_self_energy_with_band_indices(si_pbesol: Phono3py):
     """Real part of self energy spectrum of Si.
 
     * at frequencies of band indices.
 
     """
+    if si_pbesol._make_r0_average:
+        ref_Delta = [
+            [
+                -0.0057326,
+                -0.0057326,
+                -0.01633157,
+                -0.14797815,
+                -0.15086179,
+                -0.15086179,
+            ],
+            [
+                -0.02080177,
+                -0.02104276,
+                -0.06575259,
+                -0.11439863,
+                -0.13666415,
+                -0.14372152,
+            ],
+        ]
+    else:
+        ref_Delta = [
+            [
+                -0.0057666,
+                -0.0057666,
+                -0.01639729,
+                -0.14809965,
+                -0.15091765,
+                -0.15091765,
+            ],
+            [
+                -0.02078728,
+                -0.02102094,
+                -0.06573269,
+                -0.11432603,
+                -0.1366966,
+                -0.14371315,
+            ],
+        ]
     si_pbesol.mesh_numbers = [9, 9, 9]
     si_pbesol.init_phph_interaction()
     _, delta = si_pbesol.run_real_self_energy(
@@ -260,7 +59,8 @@ def test_real_self_energy_with_band_indices(si_pbesol):
         write_hdf5=False,
         frequency_points_at_bands=True,
     )
-    np.testing.assert_allclose(si_pbesol_Delta, delta[0, 0, :], atol=0.01)
+    # print(delta[0, 0, :])
+    np.testing.assert_allclose(ref_Delta, delta[0, 0, :], atol=0.01)
 
 
 def test_real_self_energy_with_frequency_points(si_pbesol: Phono3py):
@@ -269,6 +69,117 @@ def test_real_self_energy_with_frequency_points(si_pbesol: Phono3py):
     * specified frquency points
 
     """
+    if si_pbesol._make_r0_average:
+        ref_Delta_fps = [
+            [
+                -0.00573260,
+                -0.00589756,
+                -0.00839449,
+                -0.00966402,
+                -0.00573260,
+                -0.00589756,
+                -0.00839449,
+                -0.00966402,
+                -0.01486569,
+                -0.01633157,
+                -0.01993995,
+                -0.02073417,
+                -0.15512961,
+                -0.14758526,
+                -0.14797816,
+                -0.14222444,
+                -0.15683457,
+                -0.15691468,
+                -0.15974324,
+                -0.15086181,
+                -0.15683457,
+                -0.15691468,
+                -0.15974324,
+                -0.15086181,
+            ],
+            [
+                -0.01990876,
+                -0.02077841,
+                -0.01798683,
+                -0.01933049,
+                -0.02158770,
+                -0.02193100,
+                -0.02186381,
+                -0.01877096,
+                -0.05743552,
+                -0.05244391,
+                -0.06241623,
+                -0.05643933,
+                -0.13068294,
+                -0.11925247,
+                -0.13470590,
+                -0.13105466,
+                -0.15192994,
+                -0.14204618,
+                -0.14364976,
+                -0.14173656,
+                -0.14762541,
+                -0.13904288,
+                -0.14284911,
+                -0.14112034,
+            ],
+        ]
+    else:
+        ref_Delta_fps = [
+            [
+                -0.00576660,
+                -0.00594616,
+                -0.00840087,
+                -0.00960344,
+                -0.00576660,
+                -0.00594616,
+                -0.00840087,
+                -0.00960344,
+                -0.01493508,
+                -0.01639729,
+                -0.01997820,
+                -0.02070427,
+                -0.15511645,
+                -0.14747203,
+                -0.14809966,
+                -0.14230763,
+                -0.15674925,
+                -0.15684992,
+                -0.15983868,
+                -0.15091767,
+                -0.15674925,
+                -0.15684992,
+                -0.15983868,
+                -0.15091767,
+            ],
+            [
+                -0.01990306,
+                -0.02077094,
+                -0.01798066,
+                -0.01935581,
+                -0.02158076,
+                -0.02190634,
+                -0.02195633,
+                -0.01882258,
+                -0.05740055,
+                -0.05240406,
+                -0.06252644,
+                -0.05651015,
+                -0.13072273,
+                -0.11929265,
+                -0.13472599,
+                -0.13105120,
+                -0.15191900,
+                -0.14202698,
+                -0.14371246,
+                -0.14168892,
+                -0.14760248,
+                -0.13907618,
+                -0.14275290,
+                -0.14100562,
+            ],
+        ]
+
     si_pbesol.mesh_numbers = [9, 9, 9]
     si_pbesol.init_phph_interaction()
     frequency_points = [1.469947, 3.085309, 14.997187, 15.129080]
@@ -282,18 +193,14 @@ def test_real_self_energy_with_frequency_points(si_pbesol: Phono3py):
         frequency_points_at_bands=False,
     )
 
-    np.testing.assert_allclose(frequency_points, fps, atol=1e-5)
-    np.testing.assert_allclose(
-        si_pbesol_Delta_fps[0], delta[0, 0, 0].ravel(), atol=0.01
-    )
-    np.testing.assert_allclose(
-        si_pbesol_Delta_fps[1], delta[0, 0, 1].ravel(), atol=0.01
-    )
-
     # for b in delta[0, 0, 0]:
-    #     print("".join("%.8f, " % s for s in b))
-    # for b in delta[0, 1, 0]:
-    #     print("".join("%.8f, " % s for s in b))
+    #     print("".join(f"{s:.8f}, " % s for s in b))
+    # for b in delta[0, 0, 1]:
+    #     print("".join(f"{s:.8f}, " % s for s in b))
+
+    np.testing.assert_allclose(frequency_points, fps, atol=1e-5)
+    np.testing.assert_allclose(ref_Delta_fps[0], delta[0, 0, 0].ravel(), atol=0.01)
+    np.testing.assert_allclose(ref_Delta_fps[1], delta[0, 0, 1].ravel(), atol=0.01)
 
 
 def test_real_self_energy_nacl_nac_npoints(nacl_pbe: Phono3py):
@@ -303,22 +210,290 @@ def test_real_self_energy_nacl_nac_npoints(nacl_pbe: Phono3py):
     * at q->0
 
     """
+    ref_freq_points_nacl_nac = [
+        0.0,
+        1.63223063,
+        3.26446125,
+        4.89669188,
+        6.5289225,
+        8.16115313,
+        9.79338375,
+        11.42561438,
+        13.057845,
+        14.69007563,
+    ]
+
+    if nacl_pbe._make_r0_average:
+        ref_delta_nacl_nac = [
+            [
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                -0.43955299,
+                -0.24659961,
+                -0.45227602,
+                -0.80296691,
+                -0.35433156,
+                0.54514663,
+                0.29417714,
+                0.16346531,
+                0.11216578,
+            ],
+            [
+                0.00000000,
+                -0.43955299,
+                -0.24659961,
+                -0.45227602,
+                -0.80296691,
+                -0.35433156,
+                0.54514663,
+                0.29417714,
+                0.16346531,
+                0.11216578,
+            ],
+            [
+                0.00000000,
+                -0.27249573,
+                -0.15287654,
+                -0.28038322,
+                -0.49778992,
+                -0.21966368,
+                0.33795727,
+                0.18237167,
+                0.10133841,
+                0.06953586,
+            ],
+        ]
+    else:
+        ref_delta_nacl_nac = [
+            [
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+                0.00000000,
+            ],
+            [
+                0.00000000,
+                -0.43835860,
+                -0.24732790,
+                -0.45125795,
+                -0.80781808,
+                -0.36217377,
+                0.54848873,
+                0.29335955,
+                0.16329652,
+                0.11208513,
+            ],
+            [
+                0.00000000,
+                -0.43835860,
+                -0.24732790,
+                -0.45125795,
+                -0.80781808,
+                -0.36217377,
+                0.54848873,
+                0.29335955,
+                0.16329652,
+                0.11208513,
+            ],
+            [
+                0.00000000,
+                -0.27175528,
+                -0.15332803,
+                -0.27975208,
+                -0.50079735,
+                -0.22452538,
+                0.34002916,
+                0.18186482,
+                0.10123376,
+                0.06948586,
+            ],
+        ]
+
     nacl_pbe.mesh_numbers = [9, 9, 9]
     nacl_pbe.init_phph_interaction(nac_q_direction=[1, 0, 0])
     fps, delta = nacl_pbe.run_real_self_energy(
         [nacl_pbe.grid.gp_Gamma], [300], num_frequency_points=10
     )
-    # for line in np.swapaxes(delta, -1, -2).ravel().reshape(-1, 6):
-    #     print(("%10.8f, " * 6) % tuple(line))
-    # print(fps.ravel())
-    np.testing.assert_allclose(freq_points_nacl_nac, fps.ravel(), rtol=0, atol=1e-5)
-    np.testing.assert_allclose(
-        delta_nacl_nac, np.swapaxes(delta, -1, -2).ravel(), rtol=0, atol=1e-2
-    )
+
+    # for line in delta[0, 0, 0]:
+    #     print("[", ",".join([f"{val:.8f}" for val in line]), "],")
+
+    np.testing.assert_allclose(ref_freq_points_nacl_nac, fps.ravel(), rtol=0, atol=1e-5)
+    np.testing.assert_allclose(ref_delta_nacl_nac, delta[0, 0, 0], rtol=0, atol=1e-2)
 
 
 def test_ImagToReal():
     """Test ImagToReal class (Kramers–Kronig relation)."""
+    # imag-self-energy Si-PBEsol 50x50x50 gp=5, bi=4, 101 points, 300K
+    im_part = [
+        [0.0000000, 0.0000000, -0.0000000, -0.1750223, 0.1534611, -0.1794583],
+        [0.3069222, 0.0180686, 0.3069222, -0.1692049, 0.4603833, -0.1636592],
+        [0.6138444, 0.0158916, 0.6138444, -0.1621245, 0.7673055, -0.1625514],
+        [0.9207667, 0.0238034, 0.9207667, -0.1556618, 1.0742278, -0.1484696],
+        [1.2276889, 0.0131519, 1.2276889, -0.1515719, 1.3811500, -0.1525501],
+        [1.5346111, 0.0124129, 1.5346111, -0.1541357, 1.6880722, -0.1566124],
+        [1.8415333, 0.0165506, 1.8415333, -0.1556995, 1.9949944, -0.1567434],
+        [2.1484555, 0.0196960, 2.1484555, -0.1556492, 2.3019166, -0.1563791],
+        [2.4553778, 0.0225276, 2.4553778, -0.1553117, 2.6088389, -0.1562531],
+        [2.7623000, 0.0269193, 2.7623000, -0.1536529, 2.9157611, -0.1520174],
+        [3.0692222, 0.0247502, 3.0692222, -0.1530976, 3.2226833, -0.1545476],
+        [3.3761444, 0.0253261, 3.3761444, -0.1565178, 3.5296055, -0.1617560],
+        [3.6830666, 0.0360216, 3.6830666, -0.1586552, 3.8365277, -0.1618262],
+        [3.9899888, 0.0510642, 3.9899888, -0.1523272, 4.1434499, -0.1463620],
+        [4.2969111, 0.0494221, 4.2969111, -0.1428688, 4.4503722, -0.1388442],
+        [4.6038333, 0.0474328, 4.6038333, -0.1361604, 4.7572944, -0.1307086],
+        [4.9107555, 0.0370451, 4.9107555, -0.1345154, 5.0642166, -0.1359581],
+        [5.2176777, 0.0375397, 5.2176777, -0.1361887, 5.3711388, -0.1356714],
+        [5.5245999, 0.0345936, 5.5245999, -0.1377925, 5.6780610, -0.1390885],
+        [5.8315222, 0.0327132, 5.8315222, -0.1425343, 5.9849833, -0.1472336],
+        [6.1384444, 0.0374592, 6.1384444, -0.1489307, 6.2919055, -0.1562694],
+        [6.4453666, 0.0555985, 6.4453666, -0.1481088, 6.5988277, -0.1452657],
+        [6.7522888, 0.0586765, 6.7522888, -0.1409779, 6.9057499, -0.1375563],
+        [7.0592110, 0.0560470, 7.0592110, -0.1371741, 7.2126721, -0.1365273],
+        [7.3661333, 0.0550400, 7.3661333, -0.1372613, 7.5195944, -0.1387434],
+        [7.6730555, 0.0565263, 7.6730555, -0.1399341, 7.8265166, -0.1440837],
+        [7.9799777, 0.0624044, 7.9799777, -0.1457614, 8.1334388, -0.1582010],
+        [8.2868999, 0.1009214, 8.2868999, -0.1369623, 8.4403610, -0.1261905],
+        [8.5938221, 0.1090238, 8.5938221, -0.1087372, 8.7472832, -0.0870371],
+        [8.9007444, 0.0807253, 8.9007444, -0.0903838, 9.0542055, -0.0835210],
+        [9.2076666, 0.0658383, 9.2076666, -0.0875470, 9.3611277, -0.0853012],
+        [9.5145888, 0.0592222, 9.5145888, -0.0867791, 9.6680499, -0.0838069],
+        [9.8215110, 0.0521071, 9.8215110, -0.0853895, 9.9749721, -0.0820186],
+        [10.1284332, 0.0419588, 10.1284332, -0.0862870, 10.2818943, -0.0860513],
+        [10.4353554, 0.0364097, 10.4353554, -0.0892629, 10.5888165, -0.0892228],
+        [10.7422777, 0.0316193, 10.7422777, -0.0922975, 10.8957388, -0.0926032],
+        [11.0491999, 0.0274798, 11.0491999, -0.0955924, 11.2026610, -0.0960711],
+        [11.3561221, 0.0233126, 11.3561221, -0.0994131, 11.5095832, -0.1004271],
+        [11.6630443, 0.0193464, 11.6630443, -0.1043388, 11.8165054, -0.1065527],
+        [11.9699665, 0.0174292, 11.9699665, -0.1099907, 12.1234276, -0.1125414],
+        [12.2768888, 0.0164239, 12.2768888, -0.1157951, 12.4303499, -0.1188108],
+        [12.5838110, 0.0165308, 12.5838110, -0.1218120, 12.7372721, -0.1253937],
+        [12.8907332, 0.0184723, 12.8907332, -0.1275275, 13.0441943, -0.1309579],
+        [13.1976554, 0.0211215, 13.1976554, -0.1325454, 13.3511165, -0.1358727],
+        [13.5045776, 0.0244407, 13.5045776, -0.1369047, 13.6580387, -0.1400194],
+        [13.8114999, 0.0282908, 13.8114999, -0.1404205, 13.9649610, -0.1429165],
+        [14.1184221, 0.0313175, 14.1184221, -0.1435582, 14.2718832, -0.1462968],
+        [14.4253443, 0.0348581, 14.4253443, -0.1467576, 14.5788054, -0.1495649],
+        [14.7322665, 0.0386150, 14.7322665, -0.1500845, 14.8857276, -0.1533339],
+        [15.0391887, 0.0424503, 15.0391887, -0.1550110, 15.1926498, -0.1625259],
+        [15.3461109, 0.0605747, 15.3461109, -0.1550584, 15.4995720, -0.1547951],
+        [15.6530332, 0.0727408, 15.6530332, -0.1443151, 15.8064943, -0.1346934],
+        [15.9599554, 0.0625829, 15.9599554, -0.1346277, 16.1134165, -0.1305515],
+        [16.2668776, 0.0547742, 16.2668776, -0.1324223, 16.4203387, -0.1301107],
+        [16.5737998, 0.0459500, 16.5737998, -0.1348752, 16.7272609, -0.1365713],
+        [16.8807220, 0.0432888, 16.8807220, -0.1397155, 17.0341831, -0.1410867],
+        [17.1876443, 0.0398939, 17.1876443, -0.1450244, 17.3411054, -0.1471968],
+        [17.4945665, 0.0351088, 17.4945665, -0.1540409, 17.6480276, -0.1617873],
+        [17.8014887, 0.0424833, 17.8014887, -0.1635035, 17.9549498, -0.1699703],
+        [18.1084109, 0.0556675, 18.1084109, -0.1649880, 18.2618720, -0.1626782],
+        [18.4153331, 0.0532241, 18.4153331, -0.1631579, 18.5687942, -0.1618524],
+        [18.7222554, 0.0458460, 18.7222554, -0.1672846, 18.8757165, -0.1709147],
+        [19.0291776, 0.0443150, 19.0291776, -0.1758322, 19.1826387, -0.1808661],
+        [19.3360998, 0.0454289, 19.3360998, -0.1853104, 19.4895609, -0.1911626],
+        [19.6430220, 0.0483353, 19.6430220, -0.1952856, 19.7964831, -0.2019949],
+        [19.9499442, 0.0534799, 19.9499442, -0.2053378, 20.1034053, -0.2123304],
+        [20.2568665, 0.0599861, 20.2568665, -0.2151359, 20.4103276, -0.2225551],
+        [20.5637887, 0.0685856, 20.5637887, -0.2240731, 20.7172498, -0.2305568],
+        [20.8707109, 0.0755373, 20.8707109, -0.2331629, 21.0241720, -0.2419628],
+        [21.1776331, 0.0906438, 21.1776331, -0.2384003, 21.3310942, -0.2380604],
+        [21.4845553, 0.0827018, 21.4845553, -0.2476712, 21.6380164, -0.2593767],
+        [21.7914775, 0.0907297, 21.7914775, -0.2660044, 21.9449386, -0.2793854],
+        [22.0983998, 0.1025946, 22.0983998, -0.2859215, 22.2518609, -0.3026711],
+        [22.4053220, 0.1210133, 22.4053220, -0.3084041, 22.5587831, -0.3297156],
+        [22.7122442, 0.1517773, 22.7122442, -0.3307280, 22.8657053, -0.3535969],
+        [23.0191664, 0.1918115, 23.0191664, -0.3505455, 23.1726275, -0.3769971],
+        [23.3260886, 0.2484881, 23.3260886, -0.3659809, 23.4795497, -0.3980745],
+        [23.6330109, 0.3449959, 23.6330109, -0.3587633, 23.7864720, -0.3785512],
+        [23.9399331, 0.4932745, 23.9399331, -0.2683146, 24.0933942, -0.1740930],
+        [24.2468553, 0.4000672, 24.2468553, -0.1714061, 24.4003164, -0.1388929],
+        [24.5537775, 0.3476085, 24.5537775, -0.1478397, 24.7072386, -0.1341295],
+        [24.8606997, 0.3031722, 24.8606997, -0.1588841, 25.0141608, -0.1796324],
+        [25.1676220, 0.3332258, 25.1676220, -0.1716723, 25.3210831, -0.1741573],
+        [25.4745442, 0.3514490, 25.4745442, -0.1621265, 25.6280053, -0.1553650],
+        [25.7814664, 0.3514801, 25.7814664, -0.1503569, 25.9349275, -0.1458311],
+        [26.0883886, 0.3490583, 26.0883886, -0.1437619, 26.2418497, -0.1387991],
+        [26.3953108, 0.3346525, 26.3953108, -0.1471754, 26.5487719, -0.1497006],
+        [26.7022331, 0.3145614, 26.7022331, -0.1719482, 26.8556942, -0.1898755],
+        [27.0091553, 0.2913173, 27.0091553, -0.2370443, 27.1626164, -0.2939869],
+        [27.3160775, 0.2707732, 27.3160775, -0.4139632, 27.4695386, -0.6910918],
+        [27.6229997, 0.9436577, 27.6229997, -0.3688420, 27.7764608, -0.2026185],
+        [27.9299219, 0.9147269, 27.9299219, -0.1095194, 28.0833830, -0.0365244],
+        [28.2368441, 0.9515446, 28.2368441, 0.0642006, 28.3903052, 0.1596622],
+        [28.5437664, 0.9296466, 28.5437664, 0.2357042, 28.6972275, 0.3228099],
+        [28.8506886, 0.9383991, 28.8506886, 0.4390380, 29.0041497, 0.6142345],
+        [29.1576108, 0.7465231, 29.1576108, 0.6502426, 29.3110719, 0.8357126],
+        [29.4645330, 0.3472854, 29.4645330, 0.6927159, 29.6179941, 0.6873352],
+        [29.7714552, 0.2258269, 29.7714552, 0.6147208, 29.9249163, 0.6117702],
+        [30.0783775, 0.1397870, 30.0783775, 0.5578788, 30.2318386, 0.5591731],
+        [30.3852997, 0.0468188, 30.3852997, 0.4941608, 30.5387608, 0.4706733],
+        [30.6922219, 0.0000000, 30.6922219, 0.4173657, 30.8456830, 0.3821416],
+    ]
+
     vals = np.array(im_part)
     i2r = ImagToReal(vals[:, 1], vals[:, 0])
     i2r.run()
diff --git a/test/phonon3/test_spectral_function.py b/test/phonon3/test_spectral_function.py
index 37bd98fe..947c2cee 100644
--- a/test/phonon3/test_spectral_function.py
+++ b/test/phonon3/test_spectral_function.py
@@ -1,259 +1,620 @@
 """Test spectral_function.py."""
 import numpy as np
+import pytest
 
 from phono3py import Phono3py
 from phono3py.phonon3.spectral_function import SpectralFunction
 
-shifts = [
-    -0.0049592,
-    -0.0049592,
-    -0.0120983,
-    -0.1226471,
-    -0.1214069,
-    -0.1214069,
-    -0.0051678,
-    -0.0051678,
-    -0.0128471,
-    -0.1224616,
-    -0.1200362,
-    -0.1200362,
-    -0.0055308,
-    -0.0055308,
-    -0.0122157,
-    -0.1093754,
-    -0.1077399,
-    -0.1077399,
-    -0.0037992,
-    -0.0037992,
-    -0.0089979,
-    -0.0955525,
-    -0.0958995,
-    -0.0958995,
-    -0.0034397,
-    -0.0034397,
-    -0.0107575,
-    -0.1068741,
-    -0.1067815,
-    -0.1067815,
-    -0.0017800,
-    -0.0017800,
-    -0.0102865,
-    -0.1348585,
-    -0.1275650,
-    -0.1275650,
-    0.0006728,
-    0.0006728,
-    -0.0065349,
-    -0.2011702,
-    -0.2015991,
-    -0.2015991,
-    0.0021133,
-    0.0021133,
-    0.0020353,
-    -0.0740009,
-    -0.0833644,
-    -0.0833644,
-    0.0037739,
-    0.0037739,
-    0.0121357,
-    0.1597195,
-    0.1585307,
-    0.1585307,
-    0.0026257,
-    0.0026257,
-    0.0103523,
-    0.1626420,
-    0.1634832,
-    0.1634832,
-    -0.0189694,
-    -0.0188985,
-    -0.0415773,
-    -0.0955391,
-    -0.1180182,
-    -0.1126508,
-    -0.0194533,
-    -0.0191057,
-    -0.0420358,
-    -0.0913521,
-    -0.1140995,
-    -0.1075009,
-    -0.0233933,
-    -0.0219600,
-    -0.0466734,
-    -0.0865867,
-    -0.1086070,
-    -0.1014454,
-    -0.0140271,
-    -0.0150165,
-    -0.0344515,
-    -0.0755416,
-    -0.1018518,
-    -0.0951606,
-    -0.0058780,
-    -0.0089457,
-    -0.0256867,
-    -0.0775726,
-    -0.1070427,
-    -0.1018654,
-    -0.0069737,
-    -0.0092857,
-    -0.0333909,
-    -0.1014042,
-    -0.1320678,
-    -0.1288315,
-    -0.0030075,
-    -0.0060858,
-    -0.0245855,
-    -0.1186313,
-    -0.1963719,
-    -0.1857004,
-    0.0058243,
-    0.0030539,
-    -0.0049966,
-    -0.0583228,
-    -0.0921850,
-    -0.0893692,
-    0.0141517,
-    0.0149365,
-    0.0312156,
-    0.0898626,
-    0.1454759,
-    0.1347802,
-    0.0110954,
-    0.0137260,
-    0.0427527,
-    0.1280421,
-    0.1715647,
-    0.1648037,
-]
 
-spec_funcs = [
-    -0.0000000,
-    -0.0000000,
-    0.0000000,
-    -0.0000000,
-    -0.0000000,
-    -0.0000000,
-    0.0000165,
-    0.0000165,
-    0.0022357,
-    0.0001249,
-    0.0001318,
-    0.0001318,
-    0.0000027,
-    0.0000027,
-    0.0000592,
-    0.0005056,
-    0.0004722,
-    0.0004722,
-    0.0000016,
-    0.0000016,
-    0.0000118,
-    0.0008887,
-    0.0008281,
-    0.0008281,
-    0.0000001,
-    0.0000001,
-    0.0000007,
-    0.0062806,
-    0.0053809,
-    0.0053809,
-    0.0000003,
-    0.0000003,
-    0.0000026,
-    0.0025466,
-    0.0035400,
-    0.0035400,
-    0.0000001,
-    0.0000001,
-    0.0000010,
-    0.0004469,
-    0.0002613,
-    0.0002613,
-    0.0000001,
-    0.0000001,
-    0.0000011,
-    0.0011874,
-    0.0012518,
-    0.0012518,
-    0.0000000,
-    0.0000000,
-    0.0000003,
-    0.0002964,
-    0.0003119,
-    0.0003119,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    -0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0032185,
-    0.0005560,
-    0.0001434,
-    0.0001868,
-    0.0001602,
-    0.0001670,
-    0.0000726,
-    0.0002220,
-    0.0016122,
-    0.0004059,
-    0.0003461,
-    0.0003024,
-    0.0000878,
-    0.0001280,
-    0.0033720,
-    0.0027162,
-    0.0013271,
-    0.0011427,
-    0.0000049,
-    0.0000094,
-    0.0000892,
-    0.0137571,
-    0.0405108,
-    0.0173674,
-    0.0000052,
-    0.0000084,
-    0.0000567,
-    0.0005807,
-    0.0013438,
-    0.0014025,
-    0.0000021,
-    0.0000034,
-    0.0000405,
-    0.0003176,
-    0.0003022,
-    0.0003523,
-    0.0000019,
-    0.0000034,
-    0.0000235,
-    0.0003419,
-    0.0008701,
-    0.0008436,
-    0.0000004,
-    0.0000010,
-    0.0000162,
-    0.0001759,
-    0.0002910,
-    0.0002978,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-    0.0000000,
-]
-
-
-def test_SpectralFunction(si_pbesol: Phono3py):
+@pytest.mark.parametrize("check_bands", [False, True])
+def test_SpectralFunction(si_pbesol: Phono3py, check_bands: bool):
     """Spectral function of Si."""
+    if si_pbesol._make_r0_average:
+        ref_shifts = [
+            [
+                [
+                    -0.00491549,
+                    -0.00513379,
+                    -0.00549296,
+                    -0.00377646,
+                    -0.00342792,
+                    -0.00178271,
+                    0.00063823,
+                    0.00208652,
+                    0.00376214,
+                    0.00262103,
+                ],
+                [
+                    -0.00491549,
+                    -0.00513379,
+                    -0.00549296,
+                    -0.00377646,
+                    -0.00342792,
+                    -0.00178271,
+                    0.00063823,
+                    0.00208652,
+                    0.00376214,
+                    0.00262103,
+                ],
+                [
+                    -0.01200352,
+                    -0.01272740,
+                    -0.01213832,
+                    -0.00902171,
+                    -0.01079296,
+                    -0.01033632,
+                    -0.00661888,
+                    0.00196845,
+                    0.01212704,
+                    0.01037479,
+                ],
+                [
+                    -0.12224881,
+                    -0.12186476,
+                    -0.10950402,
+                    -0.09619987,
+                    -0.10705652,
+                    -0.13503653,
+                    -0.20145401,
+                    -0.07468261,
+                    0.15954608,
+                    0.16311580,
+                ],
+                [
+                    -0.12117175,
+                    -0.11966157,
+                    -0.10786945,
+                    -0.09635481,
+                    -0.10686396,
+                    -0.12762500,
+                    -0.20163789,
+                    -0.08374266,
+                    0.15834565,
+                    0.16375939,
+                ],
+                [
+                    -0.12117175,
+                    -0.11966157,
+                    -0.10786945,
+                    -0.09635481,
+                    -0.10686396,
+                    -0.12762500,
+                    -0.20163789,
+                    -0.08374266,
+                    0.15834565,
+                    0.16375939,
+                ],
+            ],
+            [
+                [
+                    -0.01895098,
+                    -0.01944799,
+                    -0.02343492,
+                    -0.01391542,
+                    -0.00562335,
+                    -0.00675556,
+                    -0.00299433,
+                    0.00568717,
+                    0.01407410,
+                    0.01103152,
+                ],
+                [
+                    -0.01883020,
+                    -0.01904414,
+                    -0.02189420,
+                    -0.01497364,
+                    -0.00887001,
+                    -0.00907876,
+                    -0.00600166,
+                    0.00297018,
+                    0.01485332,
+                    0.01364674,
+                ],
+                [
+                    -0.04158644,
+                    -0.04204489,
+                    -0.04660642,
+                    -0.03449069,
+                    -0.02581911,
+                    -0.03329617,
+                    -0.02458896,
+                    -0.00519089,
+                    0.03119712,
+                    0.04283032,
+                ],
+                [
+                    -0.09542060,
+                    -0.09131037,
+                    -0.08642350,
+                    -0.07536168,
+                    -0.07744657,
+                    -0.10100751,
+                    -0.11855897,
+                    -0.05851935,
+                    0.08976609,
+                    0.12789279,
+                ],
+                [
+                    -0.11827973,
+                    -0.11431900,
+                    -0.10875016,
+                    -0.10196855,
+                    -0.10719767,
+                    -0.13236285,
+                    -0.19702133,
+                    -0.09252739,
+                    0.14584477,
+                    0.17195801,
+                ],
+                [
+                    -0.11277741,
+                    -0.10757643,
+                    -0.10150954,
+                    -0.09524697,
+                    -0.10202478,
+                    -0.12884057,
+                    -0.18556233,
+                    -0.08932224,
+                    0.13482432,
+                    0.16483631,
+                ],
+            ],
+        ]
+        ref_spec_funcs = [
+            [
+                [
+                    0.00000000,
+                    0.00001578,
+                    0.00000272,
+                    0.00000161,
+                    0.00000013,
+                    0.00000032,
+                    0.00000006,
+                    0.00000006,
+                    0.00000001,
+                    0.00000000,
+                ],
+                [
+                    0.00000000,
+                    0.00001578,
+                    0.00000272,
+                    0.00000161,
+                    0.00000013,
+                    0.00000032,
+                    0.00000006,
+                    0.00000006,
+                    0.00000001,
+                    0.00000000,
+                ],
+                [
+                    0.00000000,
+                    0.00223977,
+                    0.00005791,
+                    0.00001160,
+                    0.00000066,
+                    0.00000259,
+                    0.00000098,
+                    0.00000112,
+                    0.00000029,
+                    0.00000000,
+                ],
+                [
+                    0.00000000,
+                    0.00012503,
+                    0.00049470,
+                    0.00089500,
+                    0.00632551,
+                    0.00256627,
+                    0.00044659,
+                    0.00118653,
+                    0.00029733,
+                    0.00000000,
+                ],
+                [
+                    0.00000000,
+                    0.00013193,
+                    0.00044796,
+                    0.00083448,
+                    0.00540572,
+                    0.00352615,
+                    0.00026154,
+                    0.00125032,
+                    0.00031326,
+                    0.00000000,
+                ],
+                [
+                    0.00000000,
+                    0.00013193,
+                    0.00044796,
+                    0.00083448,
+                    0.00540572,
+                    0.00352615,
+                    0.00026154,
+                    0.00125032,
+                    0.00031326,
+                    0.00000000,
+                ],
+            ],
+            [
+                [
+                    -0.00000000,
+                    0.00320096,
+                    0.00007269,
+                    0.00008693,
+                    0.00000484,
+                    0.00000526,
+                    0.00000203,
+                    0.00000189,
+                    0.00000039,
+                    0.00000000,
+                ],
+                [
+                    0.00000000,
+                    0.00055197,
+                    0.00022117,
+                    0.00012818,
+                    0.00000952,
+                    0.00000843,
+                    0.00000335,
+                    0.00000334,
+                    0.00000105,
+                    0.00000000,
+                ],
+                [
+                    0.00000000,
+                    0.00014311,
+                    0.00162453,
+                    0.00335197,
+                    0.00009023,
+                    0.00005696,
+                    0.00004058,
+                    0.00002353,
+                    0.00001610,
+                    0.00000000,
+                ],
+                [
+                    0.00000000,
+                    0.00018525,
+                    0.00041136,
+                    0.00272557,
+                    0.01393003,
+                    0.00057594,
+                    0.00031515,
+                    0.00034235,
+                    0.00017612,
+                    0.00000000,
+                ],
+                [
+                    0.00000000,
+                    0.00016156,
+                    0.00034722,
+                    0.00132145,
+                    0.04066875,
+                    0.00134953,
+                    0.00030062,
+                    0.00087157,
+                    0.00029123,
+                    0.00000000,
+                ],
+                [
+                    -0.00000000,
+                    0.00016722,
+                    0.00030198,
+                    0.00114459,
+                    0.01745510,
+                    0.00141671,
+                    0.00035262,
+                    0.00084328,
+                    0.00029789,
+                    0.00000000,
+                ],
+            ],
+        ]
+    else:
+        ref_shifts = [
+            [
+                [
+                    -0.00496121,
+                    -0.00517009,
+                    -0.00553453,
+                    -0.00380260,
+                    -0.00343693,
+                    -0.00177772,
+                    0.00067068,
+                    0.00210892,
+                    0.00377279,
+                    0.00262923,
+                ],
+                [
+                    -0.00496121,
+                    -0.00517009,
+                    -0.00553453,
+                    -0.00380260,
+                    -0.00343693,
+                    -0.00177772,
+                    0.00067068,
+                    0.00210892,
+                    0.00377279,
+                    0.00262923,
+                ],
+                [
+                    -0.01202453,
+                    -0.01275071,
+                    -0.01219115,
+                    -0.00903023,
+                    -0.01073474,
+                    -0.01031603,
+                    -0.00662244,
+                    0.00195097,
+                    0.01211624,
+                    0.01038809,
+                ],
+                [
+                    -0.12223984,
+                    -0.12186467,
+                    -0.10941590,
+                    -0.09614195,
+                    -0.10716126,
+                    -0.13519843,
+                    -0.20168604,
+                    -0.07470229,
+                    0.15969340,
+                    0.16315933,
+                ],
+                [
+                    -0.12114484,
+                    -0.11964957,
+                    -0.10778748,
+                    -0.09630527,
+                    -0.10697739,
+                    -0.12776042,
+                    -0.20180332,
+                    -0.08373516,
+                    0.15847215,
+                    0.16377770,
+                ],
+                [
+                    -0.12114484,
+                    -0.11964957,
+                    -0.10778748,
+                    -0.09630527,
+                    -0.10697739,
+                    -0.12776042,
+                    -0.20180332,
+                    -0.08373516,
+                    0.15847215,
+                    0.16377770,
+                ],
+            ],
+            [
+                [
+                    -0.01893616,
+                    -0.01942744,
+                    -0.02339230,
+                    -0.01392117,
+                    -0.00568286,
+                    -0.00676300,
+                    -0.00298881,
+                    0.00566943,
+                    0.01407270,
+                    0.01103835,
+                ],
+                [
+                    -0.01882494,
+                    -0.01903756,
+                    -0.02188396,
+                    -0.01496531,
+                    -0.00891242,
+                    -0.00912826,
+                    -0.00600410,
+                    0.00298462,
+                    0.01486886,
+                    0.01365297,
+                ],
+                [
+                    -0.04155678,
+                    -0.04201981,
+                    -0.04661298,
+                    -0.03446840,
+                    -0.02577765,
+                    -0.03332493,
+                    -0.02460421,
+                    -0.00520459,
+                    0.03117184,
+                    0.04283480,
+                ],
+                [
+                    -0.09551912,
+                    -0.09141204,
+                    -0.08650838,
+                    -0.07531933,
+                    -0.07736040,
+                    -0.10097208,
+                    -0.11850788,
+                    -0.05857319,
+                    0.08971321,
+                    0.12793090,
+                ],
+                [
+                    -0.11821481,
+                    -0.11425389,
+                    -0.10865996,
+                    -0.10189830,
+                    -0.10716084,
+                    -0.13231357,
+                    -0.19690540,
+                    -0.09252776,
+                    0.14571718,
+                    0.17189918,
+                ],
+                [
+                    -0.11276994,
+                    -0.10757084,
+                    -0.10142181,
+                    -0.09519851,
+                    -0.10205844,
+                    -0.12882962,
+                    -0.18549798,
+                    -0.08931099,
+                    0.13476362,
+                    0.16481222,
+                ],
+            ],
+        ]
+        ref_spec_funcs = [
+            [
+                [
+                    0.00000000,
+                    0.00001654,
+                    0.00000271,
+                    0.00000163,
+                    0.00000013,
+                    0.00000032,
+                    0.00000006,
+                    0.00000006,
+                    0.00000001,
+                    0.00000000,
+                ],
+                [
+                    0.00000000,
+                    0.00001654,
+                    0.00000271,
+                    0.00000163,
+                    0.00000013,
+                    0.00000032,
+                    0.00000006,
+                    0.00000006,
+                    0.00000001,
+                    0.00000000,
+                ],
+                [
+                    0.00000000,
+                    0.00223584,
+                    0.00005772,
+                    0.00001181,
+                    0.00000067,
+                    0.00000258,
+                    0.00000098,
+                    0.00000112,
+                    0.00000029,
+                    0.00000000,
+                ],
+                [
+                    0.00000000,
+                    0.00012499,
+                    0.00049591,
+                    0.00088903,
+                    0.00629350,
+                    0.00256216,
+                    0.00044658,
+                    0.00118784,
+                    0.00029727,
+                    0.00000000,
+                ],
+                [
+                    0.00000000,
+                    0.00013178,
+                    0.00044892,
+                    0.00082915,
+                    0.00537908,
+                    0.00352736,
+                    0.00026142,
+                    0.00125148,
+                    0.00031313,
+                    0.00000000,
+                ],
+                [
+                    0.00000000,
+                    0.00013178,
+                    0.00044892,
+                    0.00082915,
+                    0.00537908,
+                    0.00352736,
+                    0.00026142,
+                    0.00125148,
+                    0.00031313,
+                    0.00000000,
+                ],
+            ],
+            [
+                [
+                    -0.00000000,
+                    0.00320916,
+                    0.00007278,
+                    0.00008659,
+                    0.00000484,
+                    0.00000528,
+                    0.00000202,
+                    0.00000189,
+                    0.00000039,
+                    0.00000000,
+                ],
+                [
+                    0.00000000,
+                    0.00055185,
+                    0.00022088,
+                    0.00012806,
+                    0.00000942,
+                    0.00000847,
+                    0.00000336,
+                    0.00000334,
+                    0.00000105,
+                    0.00000000,
+                ],
+                [
+                    0.00000000,
+                    0.00014260,
+                    0.00161534,
+                    0.00335775,
+                    0.00008970,
+                    0.00005681,
+                    0.00004062,
+                    0.00002350,
+                    0.00001611,
+                    0.00000000,
+                ],
+                [
+                    0.00000000,
+                    0.00018553,
+                    0.00041303,
+                    0.00273911,
+                    0.01389025,
+                    0.00057626,
+                    0.00031509,
+                    0.00034209,
+                    0.00017625,
+                    0.00000000,
+                ],
+                [
+                    0.00000000,
+                    0.00016153,
+                    0.00034741,
+                    0.00131818,
+                    0.04062696,
+                    0.00134833,
+                    0.00030074,
+                    0.00087080,
+                    0.00029123,
+                    0.00000000,
+                ],
+                [
+                    -0.00000000,
+                    0.00016730,
+                    0.00030334,
+                    0.00113844,
+                    0.01748363,
+                    0.00141678,
+                    0.00035292,
+                    0.00084285,
+                    0.00029790,
+                    0.00000000,
+                ],
+            ],
+        ]
+
     si_pbesol.mesh_numbers = [9, 9, 9]
+    if check_bands:
+        si_pbesol.band_indices = [[4, 5]]
     si_pbesol.init_phph_interaction()
     sf = SpectralFunction(
         si_pbesol.phph_interaction,
@@ -266,49 +627,35 @@ def test_SpectralFunction(si_pbesol: Phono3py):
     )
     sf.run()
 
-    # for line in np.swapaxes(sf.spectral_functions, -2, -1).reshape(-1, 6):
-    #     print(("%.7f, " * 6) % tuple(line))
-    # raise
-
-    np.testing.assert_allclose(
-        shifts, np.swapaxes(sf.shifts, -2, -1).ravel(), atol=1e-2
-    )
-    np.testing.assert_allclose(
-        spec_funcs,
-        np.swapaxes(sf.spectral_functions, -2, -1).ravel(),
-        atol=1e-2,
-        rtol=1e-2,
-    )
+    if check_bands:
+        np.testing.assert_allclose(
+            np.array(ref_shifts)[:, [4, 5], :],
+            sf.shifts[0, 0],
+            atol=1e-2,
+        )
+        np.testing.assert_allclose(
+            np.array(ref_spec_funcs)[:, [4, 5], :],
+            sf.spectral_functions[0, 0],
+            atol=1e-2,
+            rtol=1e-2,
+        )
+    else:
+        # for line in sf.shifts[0, 0, 0]:
+        #     print("[", ",".join([f"{val:.8f}" for val in line]), "],")
+        # print("")
+        # for line in sf.shifts[0, 0, 1]:
+        #     print("[", ",".join([f"{val:.8f}" for val in line]), "],")
 
+        for line in sf.spectral_functions[0, 0, 0]:
+            print("[", ",".join([f"{val:.8f}" for val in line]), "],")
+        print("")
+        for line in sf.spectral_functions[0, 0, 1]:
+            print("[", ",".join([f"{val:.8f}" for val in line]), "],")
 
-def test_SpectralFunction_band_indices(si_pbesol: Phono3py):
-    """Spectral function of Si."""
-    si_pbesol.mesh_numbers = [9, 9, 9]
-    si_pbesol.band_indices = [[4, 5]]
-    si_pbesol.init_phph_interaction()
-    sf = SpectralFunction(
-        si_pbesol.phph_interaction,
-        si_pbesol.grid.grg2bzg[[1, 103]],
-        temperatures=[
-            300,
-        ],
-        num_frequency_points=10,
-        log_level=1,
-    )
-    sf.run()
-
-    # for line in np.swapaxes(sf.spectral_functions, -2, -1).reshape(-1, 6):
-    #     print(("%.7f, " * 6) % tuple(line))
-    # raise
+        np.testing.assert_allclose(ref_shifts, sf.shifts[0, 0], atol=1e-2)
+        np.testing.assert_allclose(
+            ref_spec_funcs, sf.spectral_functions[0, 0], atol=1e-2, rtol=1e-2
+        )
 
-    np.testing.assert_allclose(
-        np.reshape(shifts, (-1, 6))[:, [4, 5]],
-        np.swapaxes(sf.shifts, -2, -1).reshape(-1, 2),
-        atol=1e-2,
-    )
-    np.testing.assert_allclose(
-        np.reshape(spec_funcs, (-1, 6))[:, [4, 5]],
-        np.swapaxes(sf.spectral_functions, -2, -1).reshape(-1, 2),
-        atol=1e-2,
-        rtol=1e-2,
-    )
+    if check_bands:
+        si_pbesol.band_indices = None

From be0d2a55edca84907a8fd8664fe65efe36f8e9d0 Mon Sep 17 00:00:00 2001
From: Atsushi Togo <atz.togo@gmail.com>
Date: Mon, 25 Dec 2023 22:22:11 +0900
Subject: [PATCH 18/19] Release v2.9

---
 doc/changelog.md                  | 11 +++++++++++
 doc/conf.py                       |  4 ++--
 phono3py/cui/phono3py_argparse.py | 16 ++++++++--------
 phono3py/cui/settings.py          |  2 +-
 phono3py/version.py               |  2 +-
 5 files changed, 23 insertions(+), 12 deletions(-)

diff --git a/doc/changelog.md b/doc/changelog.md
index ffb7bb19..a420af81 100644
--- a/doc/changelog.md
+++ b/doc/changelog.md
@@ -2,6 +2,17 @@
 
 # Change Log
 
+## Dec-25-2023: Version 2.9.0
+
+- Pre-release of version 3.0.
+- `--v3` option enables phono3py version 3 behaviour. In phono3py-v3, it is
+  planned to replace $\sum_{l'l''}\Phi_{\alpha\beta\gamma}(0\kappa, l'\kappa',
+  l''\kappa'') \cdots$ in Eq.(41) of
+  <https://journals.jps.jp/doi/10.7566/JPSJ.92.012001> by
+  $[\sum_{l'l''}\Phi_{\alpha\beta\gamma}(0\kappa, l'\kappa', l''\kappa'') \cdots + \sum_{ll''}\Phi_{\alpha\beta\gamma}(l\kappa, 0\kappa', l''\kappa'') \cdots + \sum_{ll'}\Phi_{\alpha\beta\gamma}(l\kappa, l'\kappa', 0\kappa'') \cdots] / 3$
+  for better handing of crystal symmetry although this requires more
+  computational demand. In phono3py-v3, `--v2` option will be prepared.
+
 ## Dec-4-2023: Version 2.8.0
 
 - Maintenance release
diff --git a/doc/conf.py b/doc/conf.py
index 7a8b18dc..dc3fd20e 100644
--- a/doc/conf.py
+++ b/doc/conf.py
@@ -57,9 +57,9 @@
 # built documents.
 #
 # The short X.Y version.
-version = "2.8"
+version = "2.9"
 # The full version, including alpha/beta/rc tags.
-release = "2.8.0"
+release = "2.9.0"
 
 # The language for content autogenerated by Sphinx. Refer to documentation
 # for a list of supported languages.
diff --git a/phono3py/cui/phono3py_argparse.py b/phono3py/cui/phono3py_argparse.py
index e93e3ccf..0c24ba78 100644
--- a/phono3py/cui/phono3py_argparse.py
+++ b/phono3py/cui/phono3py_argparse.py
@@ -251,13 +251,13 @@ def get_parser(fc_symmetry=False, is_nac=False, load_phono3py_yaml=False):
             default=None,
             help="Supercell dimension for extra fc2",
         )
-    parser.add_argument(
-        "--emulate-v2",
-        dest="emulate_v2",
-        action="store_true",
-        default=False,
-        help="Emulate v1.x grid system and shortest vectors.",
-    )
+    # parser.add_argument(
+    #     "--emulate-v2",
+    #     dest="emulate_v2",
+    #     action="store_true",
+    #     default=False,
+    #     help="Emulate v2.x behaviour.",
+    # )
     parser.add_argument(
         "--factor",
         dest="frequency_conversion_factor",
@@ -281,7 +281,7 @@ def get_parser(fc_symmetry=False, is_nac=False, load_phono3py_yaml=False):
             help="Read third order force constants",
         )
     parser.add_argument(
-        "--fc3-r0-average",
+        "--v3",
         dest="is_fc3_r0_average",
         action="store_true",
         default=False,
diff --git a/phono3py/cui/settings.py b/phono3py/cui/settings.py
index ea9c525e..960fb524 100644
--- a/phono3py/cui/settings.py
+++ b/phono3py/cui/settings.py
@@ -832,7 +832,7 @@ def _set_settings(self):
         if "cutoff_pair_distance" in params:
             self._settings.set_cutoff_pair_distance(params["cutoff_pair_distance"])
 
-        # Emulate v1.x grid system and shortest vectors.
+        # Emulate v2.x behaviour
         if "emulate_v2" in params:
             self._settings.set_emulate_v2(params["emulate_v2"])
 
diff --git a/phono3py/version.py b/phono3py/version.py
index d34b5e97..132032a0 100644
--- a/phono3py/version.py
+++ b/phono3py/version.py
@@ -33,4 +33,4 @@
 # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
 # POSSIBILITY OF SUCH DAMAGE.
 
-__version__ = "2.8.0"
+__version__ = "2.9.0"

From 95d126fbceb4008424dd94823bfb0b6c6167e11d Mon Sep 17 00:00:00 2001
From: Atsushi Togo <atz.togo@gmail.com>
Date: Mon, 25 Dec 2023 22:24:47 +0900
Subject: [PATCH 19/19] Update changelog for v2.9 release

---
 doc/changelog.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/doc/changelog.md b/doc/changelog.md
index a420af81..a80aac21 100644
--- a/doc/changelog.md
+++ b/doc/changelog.md
@@ -10,7 +10,7 @@
   l''\kappa'') \cdots$ in Eq.(41) of
   <https://journals.jps.jp/doi/10.7566/JPSJ.92.012001> by
   $[\sum_{l'l''}\Phi_{\alpha\beta\gamma}(0\kappa, l'\kappa', l''\kappa'') \cdots + \sum_{ll''}\Phi_{\alpha\beta\gamma}(l\kappa, 0\kappa', l''\kappa'') \cdots + \sum_{ll'}\Phi_{\alpha\beta\gamma}(l\kappa, l'\kappa', 0\kappa'') \cdots] / 3$
-  for better handing of crystal symmetry although this requires more
+  for better treatment of lattice sum in supercell although this requires more
   computational demand. In phono3py-v3, `--v2` option will be prepared.
 
 ## Dec-4-2023: Version 2.8.0