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Parse projectability emp/occ from KCP #141

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degennar opened this issue May 6, 2022 · 0 comments
Open

Parse projectability emp/occ from KCP #141

degennar opened this issue May 6, 2022 · 0 comments
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@degennar
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degennar commented May 6, 2022

KCP prints at the end of the minimization the projectability of each empty state on the full occupied manifold. We should figure out when the presence of a non-orthogonal component of the empty states (wrt the occupied manifold) becomes important and affects the results. A warning should be printed in this case.

NB: this happens only when there is no minimization of the empty states while the occupied states are optimized (outer-loop). In this situation the occupied states can acquire an out-of-space component which could have an overlap with the empty states. If there is no optimization of the empty states as well, the latter are not even reorthogonalized wrt the new occupied manifold.

Keep in mind that KCP has a flag called reortho which performs the reorthogonalization of the empty states wrt the occupied manifold even when the empty states are not optimized.

To be discussed.

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