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Possibility to have PZ orbitals starting from Wannier functions #134

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degennar opened this issue Apr 7, 2022 · 0 comments
Open

Possibility to have PZ orbitals starting from Wannier functions #134

degennar opened this issue Apr 7, 2022 · 0 comments
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enhancement New feature or request medium-term

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degennar commented Apr 7, 2022

In a KI calculation, we can currently choose the variational orbitals to come from an innerloop PZ minimization via init_orbitals=pz. The normally PZ innerloop-only calculation follows a standard DFT calculation so the PZ orbitals are calculated starting from KS orbitals. We would like to have the possibility to initialize the PZ calculation starting from MLWFs or PROJWFs.

@degennar degennar added enhancement New feature or request medium-term labels Apr 7, 2022
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