Hytd nonlocal

[1041176461]

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[ESROAMER]

The process here is too long for me to carefully check everything. I suggest replacing Hexx with the full Hamiltonian output velocity matrix and comparing it with the velocity matrix from pyatb for a benchmark.

[ESROAMER]

What is kphase * ModuleBase::IMAG_UNIT * std::complex<double>(dR[ix]) for？

[1041176461]

Please refer to https://github.com/jingan-181/pyatb-dev/blob/main/src/cpp/core/xr_operation.cpp#L48

[ESROAMER]

What does partial means?

[1041176461]

$$ \partial_{k_\alpha} Hk = \sum_{R} i R_\alpha e^{i \mathbf{k} \cdot \mathbf{R}} HR $$

[ESROAMER]

You may need to allocate memory for rR here. A output test would be helpful to check if rR is consistent with ABACUS output r matrix.

[1041176461]

It has been allocated here (

abacus-develop/source/module_io/td_current_io.cpp

Line 474 in 9d486a0

rR[i_alpha] = new hamilt::HContainer<double>(pv);

)