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Tolerance adjustment

This commit is contained in:
Atsushi Togo 2013-12-24 17:23:08 +09:00
parent 9149aa7668
commit 1e08b8edc0
1 changed files with 3 additions and 4 deletions
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7
c/spglib/kpoint.c
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@ -186,7 +186,7 @@ int kpt_get_stabilized_reciprocal_mesh(int grid_address[][3],
pointgroup = get_point_group_reciprocal(rotations,
is_time_reversal);
tolerance = 0.1 / (mesh[0] + mesh[1] + mesh[2]);
tolerance = 0.01 / (mesh[0] + mesh[1] + mesh[2]);
pointgroup_q = get_point_group_reciprocal_with_q(&pointgroup,
tolerance,
num_q,
@ -646,7 +646,7 @@ static double get_tolerance_for_BZ_reduction(SPGCONST double rec_lattice[3][3])
tolerance = length[i];
}
}
tolerance /= 100;
tolerance *= 0.01;
return tolerance;
}
@ -665,8 +665,7 @@ static int get_ir_triplets_at_q(int weights[],
double stabilizer_q[1][3];
PointSymmetry pointgroup_q;
tolerance = 0.1 / (mesh[0] + mesh[1] + mesh[2]);
tolerance = 0.01 / (mesh[0] + mesh[1] + mesh[2]);
num_grid = mesh[0] * mesh[1] * mesh[2];
for (i = 0; i < 3; i++) {