Bugfix in the ForcePositiveDefinite

There was a complex conjugate missing
AntonioSiciliano · Nov 6, 2018 · b153c54 · b153c54
1 parent fb349eb
commit b153c54
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Showing 2 changed files with 5 additions and 3 deletions.
diff --git a/MANIFEST.in b/MANIFEST.in
@@ -1,4 +1,6 @@
 include README.md
 include LICENSE.md
 include test/*
-include cellconstructor/SymData/*
+include cellconstructor/SymData/*
+include cellconstructor/*.py
+include FModules/*.f90
diff --git a/cellconstructor/Phonons.py b/cellconstructor/Phonons.py
@@ -102,7 +102,7 @@ def __init__(self, structure = None, nqirr = 1, full_name = False):
             self.dynmats = []
             for i in range(nqirr):
                 # Create a dynamical matrix
-                self.dynmats.append(np.zeros((3 * structure.N_atoms, 3*structure.N_atoms)))
+                self.dynmats.append(np.zeros((3 * structure.N_atoms, 3*structure.N_atoms), dtype = np.complex128))
 
                 # Initialize the q vectors
                 self.q_stars.append([np.zeros(3)])
@@ -1048,7 +1048,7 @@ def ForcePositiveDefinite(self):
             # Diagonalize the matrix
             w, pols = self.DyagDinQ(iq)
 
-            matrix = np.einsum("i, ji, ki", w**2, pols, pols) * np.sqrt(_m1_ * _m2_)
+            matrix = np.einsum("i, ji, ki", w**2, pols, np.conj(pols)) * np.sqrt(_m1_ * _m2_)
             self.dynmats[iq] = matrix