# This file is part of tad-mctc.
#
# SPDX-Identifier: Apache-2.0
# Copyright (C) 2024 Grimme Group
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
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"""
Data: Electronegativities
=========================
Pauling electronegativities, used for the covalent coordination number.
"""
from __future__ import annotations
import torch
__all__ = ["PAULING"]
[docs]
def PAULING(
device: torch.device | None = None, dtype: torch.dtype = torch.double
) -> torch.Tensor:
"""
Pauling electronegativities, used for the covalent coordination number.
"""
# fmt: off
_PAULING = [
0.00, # None
2.20,3.00, # H,He
0.98,1.57,2.04,2.55,3.04,3.44,3.98,4.50, # Li-Ne
0.93,1.31,1.61,1.90,2.19,2.58,3.16,3.50, # Na-Ar
0.82,1.00, # K,Ca
1.36,1.54,1.63,1.66,1.55, # Sc-
1.83,1.88,1.91,1.90,1.65, # -Zn
1.81,2.01,2.18,2.55,2.96,3.00, # Ga-Kr
0.82,0.95, # Rb,Sr
1.22,1.33,1.60,2.16,1.90, # Y-
2.20,2.28,2.20,1.93,1.69, # -Cd
1.78,1.96,2.05,2.10,2.66,2.60, # In-Xe
0.79,0.89, # Cs,Ba
1.10,1.12,1.13,1.14,1.15,1.17,1.18, # La-Eu
1.20,1.21,1.22,1.23,1.24,1.25,1.26, # Gd-Yb
1.27,1.30,1.50,2.36,1.90, # Lu-
2.20,2.20,2.28,2.54,2.00, # -Hg
1.62,2.33,2.02,2.00,2.20,2.20, # Tl-Rn
0.79,0.90, # Fr,Ra
1.10,1.30,1.50,1.38,1.36,1.28,1.30, # Ac-Am
1.30,1.30,1.30,1.30,1.30,1.30,1.30, # Cm-No
1.30, # Lr
# only dummies below
1.50,1.50,1.50,1.50, # Rf-
1.50,1.50,1.50,1.50,1.50, # Rf-Cn
1.50,1.50,1.50,1.50,1.50,1.50 # Nh-Og
]
# fmt: on
return torch.tensor(
_PAULING, dtype=dtype, device=device, requires_grad=False
)