Wrote thermal conductivity tests

phono3py/api_phono3py.py

@@ -857,9 +857,13 @@ class Phono3py(object):
         elif 'displacements' in dataset or 'forces' in dataset:
             dataset['forces'] = forces
 
-    def get_phph_interaction(self):
+    @property
+    def phph_interaction(self):
         return self._interaction
 
+    def get_phph_interaction(self):
+        return self.phph_interaction
+
     def init_phph_interaction(self,
                               nac_q_direction=None,
                               constant_averaged_interaction=None,

phono3py/phonon3/collision_matrix.py

@@ -54,8 +54,8 @@ class CollisionMatrix(ImagSelfEnergy):
             self._ir_grid_points = ir_grid_points
             self._rot_grid_points = rot_grid_points
             self._point_operations = point_operations
-            self._primitive = self._pp.get_primitive()
-            rec_lat = np.linalg.inv(self._primitive.get_cell())
+            self._primitive = self._pp.primitive
+            rec_lat = np.linalg.inv(self._primitive.cell)
             self._rotations_cartesian = np.array(
                 [similarity_transformation(rec_lat, r)
                  for r in self._point_operations], dtype='double', order='C')
@@ -92,9 +92,9 @@ class CollisionMatrix(ImagSelfEnergy):
              self._weights_at_q,
              self._triplets_map_at_q,
              self._ir_map_at_q) = self._pp.get_triplets_at_q()
-            self._grid_address = self._pp.get_grid_address()
+            self._grid_address = self._pp.grid_address
             self._grid_point = grid_point
-            self._bz_map = self._pp.get_bz_map()
+            self._bz_map = self._pp.bz_map
             self._frequencies, self._eigenvectors, _ = self._pp.get_phonons()
 
     def _run_collision_matrix(self):

phono3py/phonon3/conductivity_LBTE.py

@@ -904,8 +904,8 @@ class Conductivity_LBTE(Conductivity):
             self._show_log(i)
 
     def _allocate_values(self):
-        num_band0 = len(self._pp.get_band_indices())
-        num_band = self._primitive.get_number_of_atoms() * 3
+        num_band0 = len(self._pp.band_indices)
+        num_band = len(self._primitive) * 3
         num_ir_grid_points = len(self._ir_grid_points)
         num_temp = len(self._temperatures)
         num_mesh_points = np.prod(self._mesh)

phono3py/phonon3/imag_self_energy.py

@@ -298,11 +298,11 @@ class ImagSelfEnergy(object):
             self._pp.run(lang=self._lang)
         else:
             self._pp.run(lang=self._lang, g_zero=self._g_zero)
-        self._pp_strength = self._pp.get_interaction_strength()
+        self._pp_strength = self._pp.interaction_strength
 
     def set_integration_weights(self, scattering_event_class=None):
         if self._frequency_points is None:
-            bi = self._pp.get_band_indices()
+            bi = self._pp.band_indices
             f_points = self._frequencies[self._grid_point][bi]
         else:
             f_points = self._frequency_points
@@ -618,5 +618,5 @@ class ImagSelfEnergy(object):
 
     def _average_by_degeneracy(self, imag_self_energy):
         return average_by_degeneracy(imag_self_energy,
-                                     self._pp.get_band_indices(),
+                                     self._pp.band_indices,
                                      self._frequencies[self._grid_point])

phono3py/phonon3/triplets.py

@@ -537,11 +537,11 @@ def _set_triplets_integration_weights_c(g,
                                         neighboring_phonons=False):
     import phono3py._phono3py as phono3c
 
-    reciprocal_lattice = np.linalg.inv(interaction.get_primitive().get_cell())
-    mesh = interaction.get_mesh_numbers()
+    reciprocal_lattice = np.linalg.inv(interaction.primitive.cell)
+    mesh = interaction.mesh_numbers
     thm = TetrahedronMethod(reciprocal_lattice, mesh=mesh)
-    grid_address = interaction.get_grid_address()
-    bz_map = interaction.get_bz_map()
+    grid_address = interaction.grid_address
+    bz_map = interaction.bz_map
     triplets_at_q = interaction.get_triplets_at_q()[0]
 
     if neighboring_phonons:

test/conftest.py

@@ -1,9 +1,14 @@
+import os
 import pytest
 import phono3py
 
+current_dir = os.path.dirname(os.path.abspath(__file__))
+
 
 @pytest.fixture(scope='session')
 def si_pbesol():
-    return phono3py.load("phono3py_si_pbesol.yaml",
-                         forces_fc3_filename="FORCES_FC3_si_pbesol",
+    yaml_filename = os.path.join(current_dir, "phono3py_si_pbesol.yaml")
+    forces_fc3_filename = os.path.join(current_dir, "FORCES_FC3_si_pbesol")
+    return phono3py.load(yaml_filename,
+                         forces_fc3_filename=forces_fc3_filename,
                          log_level=1)

test/test_api_phono3py.py

@@ -1,11 +1,20 @@
 import numpy as np
 
-si_pbesol_kappa = [107.991, 107.991, 107.991, 0, 0, 0]
+si_pbesol_kappa_RTA = [107.991, 107.991, 107.991, 0, 0, 0]
+si_pbesol_kappa_LBTE = [111.802, 111.802, 111.802, 0, 0, 0]
 
 
-def test_Phono3py(si_pbesol):
+def test_kappa_RTA(si_pbesol):
     si_pbesol.mesh_numbers = [9, 9, 9]
     si_pbesol.init_phph_interaction()
     si_pbesol.run_thermal_conductivity(temperatures=[300, ])
     kappa = si_pbesol.thermal_conductivity.kappa.ravel()
-    np.testing.assert_allclose(si_pbesol_kappa, kappa, atol=0.1)
+    np.testing.assert_allclose(si_pbesol_kappa_RTA, kappa, atol=0.1)
+
+
+def test_kappa_LBTE(si_pbesol):
+    si_pbesol.mesh_numbers = [9, 9, 9]
+    si_pbesol.init_phph_interaction()
+    si_pbesol.run_thermal_conductivity(is_LBTE=True, temperatures=[300, ])
+    kappa = si_pbesol.thermal_conductivity.kappa.ravel()
+    np.testing.assert_allclose(si_pbesol_kappa_LBTE, kappa, atol=0.1)