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# Copyright (c) 2025 ByteDance Ltd. and/or its affiliates
# SPDX-License-Identifier: Apache-2.0
import numpy as np
import pyscf
import pyscf.df
from dataset import MultipartLMDBDataset
BASIS = "def2-svp"
AUXBASIS = "def2-universal-jfit"
def get_rho_auxbasis_denfit(features):
nums = features["atom_number"]
coords = features["atom_coords"]
charge = int(features["net_charge"])
spin = int(features["spin"])
dm = features["density_matrix"]
mol = pyscf.M(
atom=list(zip(nums.tolist(), coords.tolist())),
unit="angstrom",
basis=BASIS,
charge=charge,
spin=spin,
)
auxmol = pyscf.df.addons.make_auxmol(mol, auxbasis=AUXBASIS)
ints_3c1e = pyscf.df.incore.aux_e2(mol, auxmol, intor="int3c1e")
aux_vec = np.linalg.solve(
auxmol.intor("int1e_ovlp"), np.einsum("ij,ijp->p", dm, ints_3c1e)
)
return {"aux_density_denfit": aux_vec}
def main():
dataset = MultipartLMDBDataset("dataset/main", parts_to_load=["base", "dm"])
d = dataset[0]
density_coeffs_dict = get_rho_auxbasis_denfit(d)
print(density_coeffs_dict["aux_density_denfit"])
if __name__ == "__main__":
main()
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