def process_item(self, item):
"""
Process the tasks and materials into a dielectrics collection
Args:
item dict: a dict of material_id, structure, and tasks
Returns:
dict: a dieletrics dictionary
"""
def is_centro(structure):
sga = SpacegroupAnalyzer(structure)
return SymmOp.inversion() in sga.get_symmetry_operations()
def poly(matrix):
diags = np.diagonal(matrix)
return np.prod(diags) / np.sum(
np.prod(comb) for comb in combinations(diags, 2))
structure = Structure.from_dict(item["structure"])
# Start with higher task ids first?
for t in sorted(item["tasks"],
lambda x: x[self.tasks.lu_field],
reverse=True):
if "dielectric" in TaskTagger.task_type(t):
output = t["calcs_reversed"][0]["output"]
total = np.sum(output["epsilon_ionic"],
output["epsilon_static"])
d = {
"material_id": item['material_id'],
"dielectric": {
"ionic": output["epsilon_ionic"],
"electronic": output["epsilon_static"],
"total": total,
"e_total": poly(total),
"e_ionic": poly(output["epsilon_ionic"]),
"e_electronic": poly(output["epsilon_static"]),
}
}
# Update piezo if non_centrosymmetric
if not is_centro(item["structure"]):
pt_e = PiezoTensor.from_voigt(
np.array(output["outcar"]["piezo_tensor"]))
pt_i = PiezoTensor.from_voigt(
np.array(output["outcar"]["piezo_ionic_tensor"]))
pt_total = pt_e + pt_i
pt_total = pt_total.symmetrized.fit_to_structure(structure)
d["piezo"] = {
"piezoelectric_tensor": pt_total.voigt,
"eij_max": np.max(pt_total.voigt),
}
# TODO Add in more analysis: v_max ?
# TODO: Add in unstable phonon mode analysis of piezoelectric for potentially ferroelectric
return d
return None
def post_process(self, mat):
"""
Any extra post-processing on a material doc
"""
# Add structure metadata back into document and convert back to conventional standard
if "structure" in mat:
structure = Structure.from_dict(mat["structure"])
sga = SpacegroupAnalyzer(structure, symprec=SYMPREC)
mat["structure"] = structure.as_dict()
mat.update(structure_metadata(structure))
# Deprecate materials with bad structures or energies
if "structure" in mat["invalid_props"]:
mat.update({"deprecated": True})
elif "thermo.energy_per_atom" in mat["invalid_props"]:
mat.update({"deprecated": True})
else:
mat.update({"deprecated": False})
# Reorder voigt output from VASP to standard voigt notation
if has(mat, "piezo.ionic"):
mat["piezo"]["ionic"] = PiezoTensor.from_vasp_voigt(
mat["piezo"]["ionic"]).voigt.tolist()
if has(mat, "piezo.static"):
mat["piezo"]["static"] = PiezoTensor.from_vasp_voigt(
mat["piezo"]["static"]).voigt.tolist()
def from_ionic_and_electronic(cls, ionic: Matrix3D, electronic: Matrix3D):
total = BasePiezoTensor.from_voigt(np.sum(ionic,
electronic)) # type: ignore
directions, charges, strains = np.linalg.svd(total,
full_matrices=False)
max_index = np.argmax(np.abs(charges))
max_direction = directions[max_index]
# Allow a max miller index of 10
min_val = np.abs(max_direction)
min_val = min_val[min_val > (np.max(min_val) /
SETTINGS.MAX_PIEZO_MILLER)]
min_val = np.min(min_val)
return cls(
**{
"total": total.zeroed().voigt,
"ionic": ionic,
"static": electronic,
"e_ij_max": charges[max_index],
"max_direction": np.round(max_direction / min_val),
"strain_for_max": strains[max_index],
})
def runTest(self):
piezo_struc = self.get_structure('BaNiO3')
tensor = np.asarray([[0., 0., 0., 0., 0.03839, 0.],
[0., 0., 0., 0.03839, 0., 0.],
[6.89822, 6.89822, 27.46280, 0., 0., 0.]]).reshape(3, 6)
pt = PiezoTensor(tensor)
full_tensor = [[[0., 0., 0.03839],
[0., 0., 0.],
[0.03839, 0., 0.]],
[[0., 0., 0.],
[0., 0., 0.03839],
[0., 0.03839, 0.]],
[[6.89822, 0., 0.],
[0., 6.89822, 0.],
[0., 0., 27.4628]]]
bad_pt = PiezoTensor([[0., 0., 1., 0., 0.03839, 2.],
[0., 0., 0., 0.03839, 0., 0.],
[6.89822, 6.89822, 27.4628, 0., 0., 0.]])
sym_pt = bad_pt.symmeterize(piezo_struc)
alt_tensor = pt.from_full_tensor(full_tensor)
self.assertArrayAlmostEqual(pt.full_tensor, full_tensor)
self.assertArrayEqual(pt, alt_tensor)
self.assertTrue(pt.is_valid(piezo_struc))
self.assertTrue(sym_pt.is_valid(piezo_struc))
self.assertArrayAlmostEqual(sym_pt, pt)
def test_from_vasp_voigt(self):
bad_voigt = np.zeros((3, 7))
pt = PiezoTensor.from_vasp_voigt(self.vasp_matrix)
self.assertArrayEqual(pt, self.full_tensor_array)
self.assertRaises(ValueError, PiezoTensor.from_voigt, bad_voigt)
self.assertArrayEqual(self.voigt_matrix, pt.voigt)
def test_new(self):
pt = PiezoTensor(self.full_tensor_array)
self.assertArrayAlmostEqual(pt, self.full_tensor_array)
bad_dim_array = np.zeros((3, 3))
self.assertRaises(ValueError, PiezoTensor, bad_dim_array)
def process_item(self, item):
"""
Process the tasks and materials into a dielectrics collection
Args:
item dict: a dict of material_id, structure, and tasks
Returns:
dict: a dieletrics dictionary
"""
def poly(matrix):
diags = np.diagonal(matrix)
return np.prod(diags) / np.sum(
np.prod(comb) for comb in combinations(diags, 2))
d = {self.dielectric.key: item[self.materials.key]}
structure = Structure.from_dict(item["structure"])
if item.get("dielectric", False):
ionic = Tensor(
item["dielectric"]["ionic"]).symmetrized.fit_to_structure(
structure).convert_to_ieee(structure)
static = Tensor(
item["dielectric"]["static"]).symmetrized.fit_to_structure(
structure).convert_to_ieee(structure)
total = ionic + static
d["dielectric"] = {
"total": total,
"ionic": ionic,
"static": static,
"e_total": poly(total),
"e_ionic": poly(ionic),
"e_static": poly(static)
}
sga = SpacegroupAnalyzer(structure)
# Update piezo if non_centrosymmetric
if item.get("piezo", False) and not sga.is_laue():
static = PiezoTensor.from_voigt(np.array(
item['piezo']["static"])).symmetrized.fit_to_structure(
structure).convert_to_ieee(structure).voigt
ionic = PiezoTensor.from_voigt(np.array(
item['piezo']["ionic"])).symmetrized.fit_to_structure(
structure).convert_to_ieee(structure).voigt
total = ionic + static
directions, charges, strains = np.linalg.svd(total)
max_index = np.argmax(np.abs(charges))
d["piezo"] = {
"total": total,
"ionic": ionic,
"static": static,
"e_ij_max": charges[max_index],
"max_direction": directions[max_index],
"strain_for_max": strains[max_index]
}
if len(d) > 1:
return d
return None
def test_from_voigt(self):
bad_voigt = np.zeros((3, 7))
pt = PiezoTensor.from_voigt(self.voigt_matrix)
self.assertArrayEqual(pt, self.full_tensor_array)
self.assertRaises(ValueError, PiezoTensor.from_voigt, bad_voigt)
self.assertArrayEqual(self.voigt_matrix, pt.voigt)
def calc(self, item):
"""
Process the tasks and materials into a dielectrics collection
Args:
item dict: a dict of material_id, structure, and tasks
Returns:
dict: a dieletrics dictionary
"""
def poly(matrix):
diags = np.diagonal(matrix)
return np.prod(diags) / np.sum(
np.prod(comb) for comb in combinations(diags, 2))
if item["bandstructure"]["band_gap"] > 0:
structure = Structure.from_dict(
item.get("dielectric", {}).get("structure", None))
ionic = Tensor(
item["dielectric"]["ionic"]).convert_to_ieee(structure)
static = Tensor(
item["dielectric"]["static"]).convert_to_ieee(structure)
total = ionic + static
d = {
"dielectric": {
"total": total,
"ionic": ionic,
"static": static,
"e_total": np.average(np.diagonal(total)),
"e_ionic": np.average(np.diagonal(ionic)),
"e_static": np.average(np.diagonal(static)),
"n": np.sqrt(np.average(np.diagonal(static))),
}
}
sga = SpacegroupAnalyzer(structure)
# Update piezo if non_centrosymmetric
if item.get("piezo", False) and not sga.is_laue():
static = PiezoTensor.from_voigt(
np.array(item["piezo"]["static"]))
ionic = PiezoTensor.from_voigt(np.array(
item["piezo"]["ionic"]))
total = ionic + static
# Symmeterize Convert to IEEE orientation
total = total.convert_to_ieee(structure)
ionic = ionic.convert_to_ieee(structure)
static = static.convert_to_ieee(structure)
directions, charges, strains = np.linalg.svd(
total.voigt, full_matrices=False)
max_index = np.argmax(np.abs(charges))
max_direction = directions[max_index]
# Allow a max miller index of 10
min_val = np.abs(max_direction)
min_val = min_val[min_val > (np.max(min_val) /
self.max_miller)]
min_val = np.min(min_val)
d["piezo"] = {
"total": total.zeroed().voigt,
"ionic": ionic.zeroed().voigt,
"static": static.zeroed().voigt,
"e_ij_max": charges[max_index],
"max_direction": np.round(max_direction / min_val),
"strain_for_max": strains[max_index],
}
else:
d = {
"dielectric": {},
"_warnings": [
"Dielectric calculated for likely metal. Values are unlikely to be converged"
],
}
if item.get("piezo", False):
d.update({
"piezo": {},
"_warnings": [
"Piezoelectric calculated for likely metal. Values are unlikely to be converged"
],
})
return d
def process_item(self, item):
"""
Process the tasks and materials into a dielectrics collection
Args:
item dict: a dict of material_id, structure, and tasks
Returns:
dict: a dieletrics dictionary
"""
def poly(matrix):
diags = np.diagonal(matrix)
return np.prod(diags) / np.sum(
np.prod(comb) for comb in combinations(diags, 2))
d = {"material_id": item["material_id"]}
structure = Structure.from_dict(item["structure"])
if item.get("dielectric") is not None:
ionic = Tensor(d["dielectric"]["ionic"])
static = Tensor(d["dielectric"]["static"])
total = ionic + static
d["dielectric"] = {
"total":
total.symmetrized.fit_to_structure(structure).convert_to_ieee(
structure),
"ionic":
ionic.symmetrized.fit_to_structure(structure).convert_to_ieee(
structure),
"static":
static.symmetrized.fit_to_structure(structure).convert_to_ieee(
structure),
"e_total":
poly(total),
"e_ionic":
poly(ionic),
"e_static":
poly(static)
}
# Update piezo if non_centrosymmetric
if item.get("piezo") is not None:
static = PiezoTensor.from_voigt(
np.array(item['piezo']["piezo_tensor"]))
ionic = PiezoTensor.from_voigt(
np.array(item['piezo']["piezo_ionic_tensor"]))
total = ionic + static
d["piezo"] = {
"total":
total.symmetrized.fit_to_structure(structure).convert_to_ieee(
structure).voigt,
"ionic":
ionic.symmetrized.fit_to_structure(structure).convert_to_ieee(
structure).voigt,
"static":
static.symmetrized.fit_to_structure(structure).convert_to_ieee(
structure).voigt,
"e_ij_max":
np.max(total.voigt)
}
# TODO Add in more analysis: v_max ?
# TODO: Add in unstable phonon mode analysis of piezoelectric for potentially ferroelectric
if len(d) > 1:
return d
return None
