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

Small clean-up of _get_smallest_vectors

This commit is contained in:
Atsushi Togo 2018-06-14 11:58:06 +02:00
parent f12122dc9f
commit e2b045229c
1 changed files with 4 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
phonopy/structure/cells.py
View File

@ -497,9 +497,10 @@ def _get_smallest_vectors(supercell, primitive, symprec=1e-5):
primitive_bases = primitive.get_cell()
svecs, multi = get_smallest_vectors(
supercell_bases, supercell_pos, primitive_pos, symprec=symprec)
svecs = np.array(
np.dot(svecs, np.dot(supercell_bases, np.linalg.inv(primitive_bases))),
dtype='double', order='C')
trans_mat_float = np.dot(supercell_bases, np.linalg.inv(primitive_bases))
trans_mat = np.rint(trans_mat_float).astype(int)
assert (np.abs(trans_mat_float - trans_mat) < 1e-8).all()
svecs = np.array(np.dot(svecs, trans_mat), dtype='double', order='C')
return svecs, multi
def get_smallest_vectors(supercell_bases,