1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
|
""" Core definition for Polar property Document """
from typing import List, Optional
from emmet.core.mpid import MPID
import numpy as np
from pydantic import BaseModel, Field
from pymatgen.analysis.piezo import PiezoTensor as BasePiezoTensor
from emmet.core.settings import EmmetSettings
from emmet.core.material_property import PropertyDoc
from emmet.core.math import Matrix3D
from pymatgen.core.structure import Structure
from pymatgen.core.tensors import Tensor
SETTINGS = EmmetSettings()
Vector = List[float]
PiezoTensor = List[Vector]
PiezoTensor.__doc__ = "Rank 3 real space tensor in Voigt notation" # type: ignore
class DielectricDoc(PropertyDoc):
"""
A dielectric property block
"""
property_name: str = "dielectric"
total: Matrix3D = Field(description="Total dielectric tensor.")
ionic: Matrix3D = Field(description="Ionic contribution to dielectric tensor.")
electronic: Matrix3D = Field(
description="Electronic contribution to dielectric tensor."
)
e_total: float = Field(description="Total electric permittivity.")
e_ionic: float = Field(
description="Electric permittivity from atomic rearrangement."
)
e_electronic: float = Field(
description="Electric permittivity due to electrons rearrangement."
)
n: float = Field(description="Refractive index.")
@classmethod
def from_ionic_and_electronic(
cls,
material_id: MPID,
ionic: Matrix3D,
electronic: Matrix3D,
structure: Structure,
**kwargs,
):
ionic_tensor = Tensor(ionic).convert_to_ieee(structure)
electronic_tensor = Tensor(electronic).convert_to_ieee(structure)
total = ionic_tensor + electronic_tensor
return super().from_structure(
meta_structure=structure,
material_id=material_id,
**{
"total": total.tolist(),
"ionic": ionic_tensor.tolist(),
"electronic": electronic_tensor.tolist(),
"e_total": np.average(np.diagonal(total)),
"e_ionic": np.average(np.diagonal(ionic_tensor)),
"e_electronic": np.average(np.diagonal(electronic_tensor)),
"n": np.sqrt(np.average(np.diagonal(electronic_tensor))),
},
**kwargs,
)
class PiezoelectricDoc(PropertyDoc):
"""
A dielectric package block
"""
property_name: str = "piezoelectric"
total: PiezoTensor = Field(description="Total piezoelectric tensor in C/m²")
ionic: PiezoTensor = Field(
description="Ionic contribution to piezoelectric tensor in C/m²"
)
electronic: PiezoTensor = Field(
description="Electronic contribution to piezoelectric tensor in C/m²"
)
e_ij_max: float = Field(description="Piezoelectric modulus")
max_direction: List[int] = Field(
description="Miller direction for maximum piezo response"
)
strain_for_max: List[float] = Field(
description="Normalized strain direction for maximum piezo repsonse"
)
@classmethod
def from_ionic_and_electronic(
cls,
material_id: MPID,
ionic: PiezoTensor,
electronic: PiezoTensor,
structure: Structure,
**kwargs,
):
ionic_tensor = BasePiezoTensor.from_vasp_voigt(ionic)
electronic_tensor = BasePiezoTensor.from_vasp_voigt(electronic)
total: BasePiezoTensor = ionic_tensor + electronic_tensor # type: ignore[assignment]
# Symmeterize Convert to IEEE orientation
total = total.convert_to_ieee(structure)
ionic_tensor = ionic_tensor.convert_to_ieee(structure)
electronic_tensor = electronic_tensor.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) / SETTINGS.MAX_PIEZO_MILLER)]
min_val = np.min(min_val)
return super().from_structure(
meta_structure=structure,
material_id=material_id,
**{
"total": total.zeroed().voigt.tolist(),
"ionic": ionic_tensor.zeroed().voigt.tolist(),
"electronic": electronic_tensor.zeroed().voigt.tolist(),
"e_ij_max": charges[max_index],
"max_direction": tuple(np.round(max_direction / min_val)),
"strain_for_max": tuple(strains[max_index]),
},
**kwargs,
)
class BornEffectiveCharges(BaseModel):
"""
A block for the Born effective charges
"""
value: Optional[List[Matrix3D]] = Field(
None, description="Value of the Born effective charges."
)
symmetrized_value: Optional[List[Matrix3D]] = Field(
None,
description="Value of the Born effective charges after symmetrization to obey the"
"charge neutrality sum rule.",
)
cnsr_break: Optional[float] = Field(
None,
description="The maximum breaking of the charge neutrality sum "
"rule (CNSR) in the Born effective charges.",
)
class IRDielectric(BaseModel):
"""
A block for the pymatgen IRDielectricTensor object
"""
ir_dielectric_tensor: Optional[dict] = Field(
None, description="Serialized version of a pymatgen IRDielectricTensor object."
)
|
