[Inference] PosDefException: matrix is not positive definite during band structure calculation (Cholesky factorization failed)

[alagappandaniyal555-commits]

I am encountering a PosDefException when running the band structure inference (step 5) on the MoS2 system using the official dataset provided in the DeepH Nature Computational Science paper. My training process was successful, and I have verified that the Hamiltonian prediction ($H_{pred}$) is highly accurate (Global MAE < 0.003 eV). However, the Cholesky factorization in sparse_calc.jl fails with the error "matrix is not positive definite."

ERROR: LoadError: PosDefException: matrix is not positive definite; Cholesky factorization failed.
Stacktrace:
[1] chkposdef
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/LinearAlgebra/src/lapack.jl:50 [inlined]
[2] sygvd!(itype::Int64, jobz::Char, uplo::Char, A::Matrix{ComplexF64}, B::Matrix{ComplexF64})
@ LinearAlgebra.LAPACK /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/LinearAlgebra/src/lapack.jl:5337
[3] #eigen!#102
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/LinearAlgebra/src/symmetric.jl:832 [inlined]
[4] eigen!
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/LinearAlgebra/src/symmetric.jl:832 [inlined]
[5] eigen(A::Hermitian{ComplexF64, Matrix{ComplexF64}}, B::Hermitian{ComplexF64, Matrix{ComplexF64}}; kws::Base.Iterators.Pairs{Union{}, Union{}, Tuple{}, NamedTuple{(), Tuple{}}})
@ LinearAlgebra /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/LinearAlgebra/src/eigen.jl:501
[6] eigen(A::Hermitian{ComplexF64, Matrix{ComplexF64}}, B::Hermitian{ComplexF64, Matrix{ComplexF64}})
@ LinearAlgebra /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/LinearAlgebra/src/eigen.jl:500
[7] main()
@ Main ~/miniconda3/envs/deeph/lib/python3.9/site-packages/deeph/inference/sparse_calc.jl:270
[8] top-level scope
@ ~/miniconda3/envs/deeph/lib/python3.9/site-packages/deeph/inference/sparse_calc.jl:412
in expression starting at /home/hnu/miniconda3/envs/deeph/lib/python3.9/site-packages/deeph/inference/sparse_calc.jl:412
Traceback (most recent call last):
File "/home/hnu/miniconda3/envs/deeph/bin/deeph-inference", line 6, in
sys.exit(main())
File "/home/hnu/miniconda3/envs/deeph/lib/python3.9/site-packages/deeph/scripts/inference.py", line 150, in main
assert capture_output.returncode == 0
AssertionError