elements with f orbitals

QuantumLab-ZY / HamEPC

A machine learning workflow for calculating the electron-phonon coupling (EPC)

MIT License

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elements with f orbitals #4

Open gaoxuew opened 1 month ago

gaoxuew commented 1 month ago

Dear developers, Is the calculation for elements with f orbitals implemented in HamEPC? Thank you.

QuantumLab-ZY commented 1 month ago

Dear @gaoxuew,

Sure, HamEPC does support f orbitals, but the basis_def dict for f electrons is currently missing in HamEPC/utils.py. You can copy basis_def_26 dict from the utils.py file into HamEPC/utils.py to include it.

Best, Yang Zhong