Openmx can interface with Wannier90, not sure if openmx could output overlap and Hamiltonian matrix elements in the MLWF basis, and then project onto AO basis.
If it can, could you please show me which part of the code can do that, especially projection onto AO basis?
Best,
Wei
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Re: overlap and Hamiltonian matrix elements in the MLWF basis( No.1 )
Date: 2022/04/01 12:20
Name: Naoya Yamaguchi
Dear Wei,
Through the constructed MLWF, you can analyze various things in the same way as the other DFT codes.
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overlap and Hamiltonian matrix elements in the MLWF basis
Re: overlap and Hamiltonian matrix elements in the MLWF basis