From 7768db3d5812defc59f53fbe0b103e0b0ca8aff4 Mon Sep 17 00:00:00 2001
From: Atsushi Togo <atz.togo@gmail.com>
Date: Fri, 11 Apr 2014 17:01:18 +0900
Subject: [PATCH] Under the implementation of collision matrix and LBTE
 conductivity

---
 anharmonic/phonon3/collision_matrix.py  | 18 +++++++++++++++---
 anharmonic/phonon3/conductivity_LBTE.py |  2 +-
 2 files changed, 16 insertions(+), 4 deletions(-)

diff --git a/anharmonic/phonon3/collision_matrix.py b/anharmonic/phonon3/collision_matrix.py
index 1674d589..6447e3e1 100644
--- a/anharmonic/phonon3/collision_matrix.py
+++ b/anharmonic/phonon3/collision_matrix.py
@@ -1,9 +1,12 @@
 import numpy as np
+import phonopy.structure.spglib as spg
 from anharmonic.phonon3.imag_self_energy import ImagSelfEnergy
+from anharmonic.phonon3.triplets import get_triplets_integration_weights, gaussian
 
 class CollisionMatrix(ImagSelfEnergy):
     def __init__(self,
                  interaction,
+                 symmetry,
                  grid_point=None,
                  frequency_points=None,
                  temperature=None,
@@ -37,6 +40,8 @@ class CollisionMatrix(ImagSelfEnergy):
                                 temperature=None,
                                 sigma=None,
                                 lang='C')
+
+        self._symmetry = symmetry
         
     def run(self):
         if self._fc3_normal_squared is None:        
@@ -62,13 +67,20 @@ class CollisionMatrix(ImagSelfEnergy):
              self._weights_at_q,
              self._triplets_map_at_q) = self._interaction.get_triplets_at_q()
             self._grid_point = grid_point
+
+            qpoint = (self._interaction.get_grid_address()[grid_points] /
+                      self._mesh.astype('double'))
+            grid_mapping_table, grid_address = spg.get_stabilized_reciprocal_mesh(
+                self._mesh,
+                self._symmetry.get_pointgroup_operations(),
+                qpoints=qpoint)
             
     def _run_collision_matrix(self):
-        self._run_with_band_indices()
-        self._run_py_collision_matrix()
+        self._run_with_band_indices() # for Gamma
+        self._run_py_collision_matrix() # for Omega
 
     def _run_py_collision_matrix(self):
-        g = np.zeros((2,) + self._fc3_normal_squared.shape, dtype='double')
+        g = np.zeros((3,) + self._fc3_normal_squared.shape, dtype='double')
         if self._temperature > 0:
             self._set_collision_matrix()
         else:
diff --git a/anharmonic/phonon3/conductivity_LBTE.py b/anharmonic/phonon3/conductivity_LBTE.py
index e52f01c8..b18ef516 100644
--- a/anharmonic/phonon3/conductivity_LBTE.py
+++ b/anharmonic/phonon3/conductivity_LBTE.py
@@ -108,7 +108,7 @@ class Conductivity_LBTE(Conductivity):
                  gv_delta_q=gv_delta_q,
                  log_level=log_level)
 
-        self._collision = CollisionMatrix(self._pp)
+        self._collision = CollisionMatrix(self._pp, self._symmetry)
         
     def _run_at_grid_point(self):
         i = self._grid_point_count