scnc
/
phonopy
mirror of https://github.com/phonopy/phonopy.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Follow the change of tensor3_rotation in fc3.c after the tag v0.9.0. This may induce bug.

This commit is contained in:
Atsushi Togo 2014-09-03 19:11:17 +09:00
parent 69b119fba7
commit 44e474808e
1 changed files with 8 additions and 11 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

19
c/anharmonic/phonon4/fc4.c
View File

@ -59,17 +59,14 @@ int rotate_delta_fc3s_elem(double *rotated_delta_fc3s,
for (i = 0; i < num_delta_fc3s; i++) {
for (j = 0; j < num_rot; j++) {
rot_tensor = rotated_delta_fc3s + i * num_rot * 27 + j * 27;
tensor3_roation(rot_tensor,
delta_fc3s +
i * num_atom * num_atom * num_atom * 27,
atom1,
atom2,
atom3,
rot_map_syms[num_atom * j + atom1],
rot_map_syms[num_atom * j + atom2],
rot_map_syms[num_atom * j + atom3],
num_atom,
site_sym_cart + j * 9);
tensor3_rotation(rot_tensor,
delta_fc3s +
i * num_atom * num_atom * num_atom * 27 +
27 * num_atom * num_atom *
rot_map_syms[num_atom * j + atom1] +
27 * num_atom * rot_map_syms[num_atom * j + atom2] +
27 * rot_map_syms[num_atom * j + atom3],
site_sym_cart + j * 9);
}
}
return 0;