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A tiny rewritten

This commit is contained in:
Atsushi Togo 2013-08-27 13:17:06 +09:00
parent 62aa1645d0
commit 8c87ebf1a3
1 changed files with 7 additions and 11 deletions
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18
anharmonic/phonon3/interaction.py
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@ -78,7 +78,11 @@ class Interaction:
self._band_indices = np.intc(band_indices)
self._frequency_factor_to_THz = frequency_factor_to_THz
self._symprec = symprec
self._cutoff_frequency = cutoff_frequency
if cutoff_frequency is None:
self._cutoff_frequency = 0
else:
self._cutoff_frequency = cutoff_frequency
self._is_nosym = is_nosym
self._symmetrize_fc3_q = symmetrize_fc3_q
self._lapack_zheev_uplo = lapack_zheev_uplo
@ -205,10 +209,6 @@ class Interaction:
p2s = np.intc(self._primitive.get_primitive_to_supercell_map())
s2p = np.intc(self._primitive.get_supercell_to_primitive_map())
if self._cutoff_frequency is None:
cutoff = 0
else:
cutoff = self._cutoff_frequency
phono3c.interaction(self._interaction_strength,
self._frequencies,
self._eigenvectors,
@ -223,7 +223,7 @@ class Interaction:
s2p,
self._band_indices,
self._symmetrize_fc3_q,
cutoff)
self._cutoff_frequency)
def _set_phonon_c(self):
import anharmonic._phono3py as phono3c
@ -268,14 +268,10 @@ class Interaction:
self._mesh,
symprec=self._symprec)
if self._cutoff_frequency is None:
cutoff = 0
else:
cutoff = self._cutoff_frequency
r2n = ReciprocalToNormal(self._primitive,
self._frequencies,
self._eigenvectors,
cutoff_frequency=cutoff)
cutoff_frequency=self._cutoff_frequency)
for i, grid_triplet in enumerate(self._triplets_at_q):
print "%d / %d" % (i + 1, len(self._triplets_at_q))