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Avoid divided by zero

This commit is contained in:
Atsushi Togo 2014-02-04 00:52:03 +09:00
parent a51e365630
commit 0cf15ee533
2 changed files with 16 additions and 4 deletions
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10
anharmonic/phonon3/imag_self_energy.py
View File

@ -574,6 +574,16 @@ class ImagSelfEnergy:
self._frequencies,
grid_address,
bz_map)
# for i, g in enumerate(self._g):
# if np.isnan(g).any():
# for j, g2 in enumerate(g):
# if np.isnan(g2).any():
# for k, g3 in enumerate(g2):
# if np.isnan(g3).any():
# print self._frequencies[self._triplets_at_q[i]]
# print i, j, k, g3
def _set_triplets_integration_weights_py(self, thm, grid_address, bz_map):
tetrahedra_vertices = get_tetrahedra_vertices(thm.get_tetrahedra(),

10
c/spglib/tetrahedron_method.c
View File

@ -350,16 +350,18 @@ get_integration_weight(const double omega,
if (omega < v[0]) {
sum += IJ(0, ci, omega, v) * gn(0, omega, v);
} else {
if (omega < v[1]) {
if (v[0] < omega && omega < v[1]) {
sum += IJ(1, ci, omega, v) * gn(1, omega, v);
} else {
if (omega < v[2]) {
if (v[1] < omega && omega < v[2]) {
sum += IJ(2, ci, omega, v) * gn(2, omega, v);
} else {
if (omega < v[3]) {
if (v[2] < omega && omega < v[3]) {
sum += IJ(3, ci, omega, v) * gn(3, omega, v);
} else {
sum += IJ(4, ci, omega, v) * gn(4, omega, v);
if (v[3] < omega) {
sum += IJ(4, ci, omega, v) * gn(4, omega, v);
}
}
}
}