Fix segfault

phonopy · Dec 23, 2022 · 06bd1f0 · 06bd1f0
1 parent c4c54c7
commit 06bd1f0
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Showing 8 changed files with 17 additions and 18 deletions.
diff --git a/.github/workflows/phono3py-pytest-conda-mkl.yml b/.github/workflows/phono3py-pytest-conda-mkl.yml
@@ -44,7 +44,7 @@ jobs:
         pip install -e . -vvv
     - name: Run pytest
       run: |
-        pytest --cov=./ --cov-report=xml test
+        pytest -v --cov=./ --cov-report=xml test
     - name: Upload coverage to Codecov
       uses: codecov/codecov-action@v1
       with:

diff --git a/.github/workflows/phono3py-pytest-conda.yml b/.github/workflows/phono3py-pytest-conda.yml
@@ -44,7 +44,7 @@ jobs:
         pip install -e . -vvv
     - name: Run pytest
       run: |
-        pytest --cov=./ --cov-report=xml test
+        pytest -v --cov=./ --cov-report=xml test
     - name: Upload coverage to Codecov
       uses: codecov/codecov-action@v1
       with:

diff --git a/c/_phono3py.c b/c/_phono3py.c
@@ -922,7 +922,7 @@ static PyObject *py_get_isotope_strength(PyObject *self, PyObject *args) {
     double *gamma;
     double *frequencies;
     long *ir_grid_points;
-    long *weights;
+    double *weights;
     _lapack_complex_double *eigenvectors;
     long *band_indices;
     double *mass_variances;
@@ -939,7 +939,7 @@ static PyObject *py_get_isotope_strength(PyObject *self, PyObject *args) {
     frequencies = (double *)PyArray_DATA(py_frequencies);
     eigenvectors = (_lapack_complex_double *)PyArray_DATA(py_eigenvectors);
     ir_grid_points = (long *)PyArray_DATA(py_ir_grid_points);
-    weights = (long *)PyArray_DATA(py_weights);
+    weights = (double *)PyArray_DATA(py_weights);
     band_indices = (long *)PyArray_DATA(py_band_indices);
     mass_variances = (double *)PyArray_DATA(py_mass_variances);
     num_band = (long)PyArray_DIMS(py_frequencies)[1];
@@ -969,7 +969,7 @@ static PyObject *py_get_thm_isotope_strength(PyObject *self, PyObject *args) {
     double *gamma;
     double *frequencies;
     long *ir_grid_points;
-    long *weights;
+    double *weights;
     _lapack_complex_double *eigenvectors;
     long *band_indices;
     double *mass_variances;
@@ -986,7 +986,7 @@ static PyObject *py_get_thm_isotope_strength(PyObject *self, PyObject *args) {
     gamma = (double *)PyArray_DATA(py_gamma);
     frequencies = (double *)PyArray_DATA(py_frequencies);
     ir_grid_points = (long *)PyArray_DATA(py_ir_grid_points);
-    weights = (long *)PyArray_DATA(py_weights);
+    weights = (double *)PyArray_DATA(py_weights);
     eigenvectors = (_lapack_complex_double *)PyArray_DATA(py_eigenvectors);
     band_indices = (long *)PyArray_DATA(py_band_indices);
     mass_variances = (double *)PyArray_DATA(py_mass_variances);

diff --git a/c/isotope.c b/c/isotope.c
@@ -42,7 +42,7 @@
 
 void iso_get_isotope_scattering_strength(
     double *gamma, const long grid_point, const long *ir_grid_points,
-    const long *weights, const double *mass_variances,
+    const double *weights, const double *mass_variances,
     const double *frequencies, const lapack_complex_double *eigenvectors,
     const long num_grid_points, const long *band_indices, const long num_band,
     const long num_band0, const double sigma, const double cutoff_frequency) {
@@ -127,7 +127,7 @@ void iso_get_isotope_scattering_strength(
 
 void iso_get_thm_isotope_scattering_strength(
     double *gamma, const long grid_point, const long *ir_grid_points,
-    const long *weights, const double *mass_variances,
+    const double *weights, const double *mass_variances,
     const double *frequencies, const lapack_complex_double *eigenvectors,
     const long num_grid_points, const long *band_indices, const long num_band,
     const long num_band0, const double *integration_weights,
@@ -196,7 +196,7 @@ void iso_get_thm_isotope_scattering_strength(
                     sum_g_k += (a * a + b * b) * mass_variances[l] * dist;
                 }
             }
-            gamma_ij[gp * num_band0 + j] = sum_g_k * weights[gp];
+            gamma_ij[i * num_band0 + j] = sum_g_k * weights[gp];
         }
     }
 
@@ -205,9 +205,8 @@ void iso_get_thm_isotope_scattering_strength(
     }
 
     for (i = 0; i < num_grid_points; i++) {
-        gp = ir_grid_points[i];
         for (j = 0; j < num_band0; j++) {
-            gamma[j] += gamma_ij[gp * num_band0 + j];
+            gamma[j] += gamma_ij[i * num_band0 + j];
         }
     }
 

diff --git a/c/isotope.h b/c/isotope.h
@@ -39,13 +39,13 @@
 
 void iso_get_isotope_scattering_strength(
     double *gamma, const long grid_point, const long *ir_grid_points,
-    const long *weights, const double *mass_variances,
+    const double *weights, const double *mass_variances,
     const double *frequencies, const lapack_complex_double *eigenvectors,
     const long num_grid_points, const long *band_indices, const long num_band,
     const long num_band0, const double sigma, const double cutoff_frequency);
 void iso_get_thm_isotope_scattering_strength(
     double *gamma, const long grid_point, const long *ir_grid_points,
-    const long *weights, const double *mass_variances,
+    const double *weights, const double *mass_variances,
     const double *frequencies, const lapack_complex_double *eigenvectors,
     const long num_grid_points, const long *band_indices, const long num_band,
     const long num_band0, const double *integration_weights,

diff --git a/c/phono3py.c b/c/phono3py.c
@@ -262,7 +262,7 @@ void ph3py_get_reducible_collision_matrix(
 
 void ph3py_get_isotope_scattering_strength(
     double *gamma, const long grid_point, const long *ir_grid_points,
-    const long *weights, const double *mass_variances,
+    const double *weights, const double *mass_variances,
     const double *frequencies, const _lapack_complex_double *eigenvectors,
     const long num_ir_grid_points, const long *band_indices,
     const long num_band, const long num_band0, const double sigma,
@@ -275,7 +275,7 @@ void ph3py_get_isotope_scattering_strength(
 
 void ph3py_get_thm_isotope_scattering_strength(
     double *gamma, const long grid_point, const long *ir_grid_points,
-    const long *weights, const double *mass_variances,
+    const double *weights, const double *mass_variances,
     const double *frequencies, const _lapack_complex_double *eigenvectors,
     const long num_ir_grid_points, const long *band_indices,
     const long num_band, const long num_band0,

diff --git a/c/phono3py.h b/c/phono3py.h
@@ -117,14 +117,14 @@ void ph3py_get_reducible_collision_matrix(
     const double unit_conversion_factor, const double cutoff_frequency);
 void ph3py_get_isotope_scattering_strength(
     double *gamma, const long grid_point, const long *ir_grid_points,
-    const long *weights, const double *mass_variances,
+    const double *weights, const double *mass_variances,
     const double *frequencies, const _lapack_complex_double *eigenvectors,
     const long num_ir_grid_points, const long *band_indices,
     const long num_band, const long num_band0, const double sigma,
     const double cutoff_frequency);
 void ph3py_get_thm_isotope_scattering_strength(
     double *gamma, const long grid_point, const long *ir_grid_points,
-    const long *weights, const double *mass_variances,
+    const double *weights, const double *mass_variances,
     const double *frequencies, const _lapack_complex_double *eigenvectors,
     const long num_ir_grid_points, const long *band_indices,
     const long num_band, const long num_band0,

diff --git a/phono3py/other/isotope.py b/phono3py/other/isotope.py
@@ -269,7 +269,7 @@ def _run_c(self):
         import phono3py._phono3py as phono3c
 
         gamma = np.zeros(len(self._band_indices), dtype="double")
-        weights_in_bzgp = np.ones(len(self._grid_points), dtype="int_")
+        weights_in_bzgp = np.ones(len(self._grid_points), dtype="double")
         if self._sigma is None:
             self._set_integration_weights()
             phono3c.thm_isotope_strength(