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@abussy abussy commented Apr 12, 2023

K-point calculations did not have DIIS implemented, leading to slow converging SCF. This PR is an extension of the usual scheme in qs_diis.F to k-points, using complex type full matrices. SCF convergence is now typically reached in half the number of steps.

No regtests were added, as the current regtests using standard diagonalization now automatically switch to DIIS after a few SCF steps. Instead, the refererence values of the concerned tests were updated.

@abussy abussy merged commit b234498 into cp2k:master Apr 13, 2023
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