DIIS (Direct Inversion of the Iterative Subspace) integration #61
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ESEberhard
commented
Aug 20, 2025
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| @eqx.dataclass # TODO: not sure wether this works, this used to be a flax dataclass | ||
| class DiisState: | ||
| overlap: FloatBxB # do not confuse with the basis set overlap matrix |
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not the best naming convention but in the DIIS paper this is called overlap too as far as I remember
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Hi Hatem, I started a rudimentary draft for DIIS here :)