def get_next_displacements(atom1,
atom2,
reduced_site_sym,
positions,
symprec,
is_diagonal):
# Bond symmetry between first and second atoms.
reduced_bond_sym = get_bond_symmetry(
reduced_site_sym,
positions,
atom1,
atom2,
symprec)
# Since displacement of first atom breaks translation
# symmetry, the crystal symmetry is reduced to point
# symmetry and it is equivalent to the site symmetry
# on the first atom. Therefore site symmetry on the
# second atom with the displacement is equivalent to
# this bond symmetry.
if is_diagonal:
disps_second = get_displacement(reduced_bond_sym)
else:
disps_second = get_displacement(reduced_bond_sym, directions_axis)
dds_atom2 = {'number': atom2, 'directions': []}
for disp2 in disps_second:
dds_atom2['directions'].append(disp2)
if is_minus_displacement(disp2, reduced_bond_sym):
dds_atom2['directions'].append(-disp2)
return dds_atom2
def get_next_displacements(atom1,
atom2,
reduced_site_sym,
positions,
symprec,
is_diagonal):
# Bond symmetry between first and second atoms.
reduced_bond_sym = get_bond_symmetry(
reduced_site_sym,
positions,
atom1,
atom2,
symprec)
# Since displacement of first atom breaks translation
# symmetry, the crystal symmetry is reduced to point
# symmetry and it is equivalent to the site symmetry
# on the first atom. Therefore site symmetry on the
# second atom with the displacement is equivalent to
# this bond symmetry.
if is_diagonal:
disps_second = get_displacement(reduced_bond_sym)
else:
disps_second = get_displacement(reduced_bond_sym, directions_axis)
dds_atom2 = {'number': atom2, 'directions': []}
for disp2 in disps_second:
dds_atom2['directions'].append(disp2)
if is_minus_displacement(disp2, reduced_bond_sym):
dds_atom2['directions'].append(-disp2)
return dds_atom2
def _get_displacements_second(reduced_bond_sym, symprec, is_diagonal):
if is_diagonal:
disps_second = get_displacement(reduced_bond_sym)
else:
disps_second = get_displacement(reduced_bond_sym, directions_axis)
disps_second_with_minus = []
for disp2 in disps_second:
disps_second_with_minus.append(disp2)
if is_minus_displacement(disp2, reduced_bond_sym):
disps_second_with_minus.append(-disp2)
return disps_second_with_minus
def _get_displacements_second(reduced_bond_sym, symprec, is_diagonal):
if is_diagonal:
disps_second = get_displacement(reduced_bond_sym)
else:
disps_second = get_displacement(reduced_bond_sym, directions_axis)
disps_second_with_minus = []
for disp2 in disps_second:
disps_second_with_minus.append(disp2)
if is_minus_displacement(disp2, reduced_bond_sym):
disps_second_with_minus.append(-disp2)
return disps_second_with_minus
