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Minor update to use Born effective charge symmetrization from outside

This commit is contained in:
Atsushi Togo 2017-06-08 11:50:56 +02:00
parent 812321f649
commit 3852f2bc74
1 changed files with 5 additions and 5 deletions
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10
phonopy/interface/vasp.py
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@ -386,8 +386,8 @@ def get_born_OUTCAR(poscar_filename="POSCAR",
u_sym = Symmetry(ucell, is_symmetry=is_symmetry, symprec=symprec)
point_sym = [similarity_transformation(lattice, r)
for r in u_sym.get_pointgroup_operations()]
epsilon = _symmetrize_tensor(epsilon, point_sym)
borns = _symmetrize_borns(borns, u_sym, lattice, positions, symprec)
epsilon = symmetrize_2nd_rank_tensor(epsilon, point_sym)
borns = symmetrize_borns(borns, u_sym, lattice, positions, symprec)
inv_smat = np.linalg.inv(smat)
scell = get_supercell(ucell, smat, symprec=symprec)
@ -441,12 +441,12 @@ def _read_born_and_epsilon(filename):
return borns, epsilon
def _symmetrize_borns(borns, u_sym, lattice, positions, symprec):
def symmetrize_borns(borns, u_sym, lattice, positions, symprec):
borns_orig = borns.copy()
for i, Z in enumerate(borns):
site_sym = [similarity_transformation(lattice, r)
for r in u_sym.get_site_symmetry(i)]
Z = _symmetrize_tensor(Z, site_sym)
Z = symmetrize_2nd_rank_tensor(Z, site_sym)
rotations = u_sym.get_symmetry_operations()['rotations']
translations = u_sym.get_symmetry_operations()['translations']
@ -473,7 +473,7 @@ def _symmetrize_borns(borns, u_sym, lattice, positions, symprec):
return borns
def _symmetrize_tensor(tensor, symmetry_operations):
def symmetrize_2nd_rank_tensor(tensor, symmetry_operations):
sum_tensor = np.zeros_like(tensor)
for sym in symmetry_operations:
sum_tensor += similarity_transformation(sym, tensor)