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Better convergences for complex basis set / XC #15

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Szkered opened this issue Aug 1, 2023 · 1 comment

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Szkered commented Aug 1, 2023 •

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Currently, the direct optimization has trouble converging for complex basis sets (e.g. 6-31g) and XC (e.g. PBE). There are a few ideas to try out

Do one step second order optimization after running the first order optimizer for some number of steps
The final diagonalization might help as well Add final fock diagonalization #11

Szkered assigned Szkered and JasonLeeJSL

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JasonLeeJSL commented Aug 4, 2023

Possible TODO:

Improve Structure
Different Method Combination
Customize optimization method
Loss landscape visualization

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