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Published 20 hours ago • verified publisher icon JuliaMolSim

Adaptive depth DIIS

Open msdupuy opened this issue 3 years ago • 4 comments

Implementation of the adaptive depth DIIS in https://hal.archives-ouvertes.fr/hal-02492983/document (Algorithm 4 p. 10)

msdupuy avatar Sep 06 '22 10:09 msdupuy

Cool! So, how does it perform?

antoine-levitt avatar Sep 06 '22 10:09 antoine-levitt

Without preconditionners, it seems to be more stable than the restarted version that is currently implemented (in the test, it is the case for Aluminium). I also tried on GaAs and it converged in less iterations (again without preconditionners)

msdupuy avatar Sep 06 '22 11:09 msdupuy

Do you have convergence curves? (see ScfPlotTrace)

antoine-levitt avatar Sep 06 '22 11:09 antoine-levitt

I have made a mistake in the restarted parameter so the convergence of AD-DIIIS is in fact similar for aluminium and gaas al gaas

msdupuy avatar Sep 06 '22 13:09 msdupuy

@msdupuy ping

mfherbst avatar Nov 21 '22 12:11 mfherbst

See #939

mfherbst avatar Dec 27 '23 13:12 mfherbst