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Bug fix of J32

This commit is contained in:
Atsushi Togo 2021-04-08 07:57:40 +09:00
parent 1d7dc53d38
commit 443209e53c
3 changed files with 3 additions and 3 deletions
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2
c/tetrahedron_method.c
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@ -864,7 +864,7 @@ static double _J_31(const double omega,
static double _J_32(const double omega,
const double vertices_omegas[4])
{
return (1.0 +
return (1.0 -
_f(0, 3, omega, vertices_omegas) *
_f(1, 3, omega, vertices_omegas) *
_f(2, 3, omega, vertices_omegas) *

2
phonopy/structure/tetrahedron_method.py
View File

@ -501,7 +501,7 @@ class TetrahedronMethod(object):
4 / self._n_3())
def _J_32(self):
return ((1.0 + self._f(0, 3) * self._f(1, 3) * self._f(2, 3) ** 2) /
return ((1.0 - self._f(0, 3) * self._f(1, 3) * self._f(2, 3) ** 2) /
4 / self._n_3())
def _J_33(self):

2
test/structure/test_tetrahedron_method.py
View File

@ -128,7 +128,7 @@ tetra_freqs = [[8.31845176, 8.69248151, 8.78939432, 8.66179133],
[8.31845176, 7.72920193, 7.40609306, 8.25247917],
[8.31845176, 7.72920193, 7.40609306, 7.23665561]]
iw_I_ref = [0.37259443, 1.79993056]
iw_J_ref = [0.05740597, 0.78096241]
iw_J_ref = [0.05740597, 0.76331859]
def test_get_all_tetrahedra_relative_grid_address():