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dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method
GNU Lesser General Public License v3.0
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Mixer modernisation #87

Closed vanderhe closed 4 months ago

vanderhe commented 4 months ago

Substitutes the existing Simple- and Broyden-mixer by a more recent implementation taken from DFTB+.

For the regression tests to pass I had to soften the tolerances of the regression infrastructure (abs. tol.: 1e-10 $\rightarrow$ 1e-08, rel. tol.: 1e-09 $\rightarrow$ 1e-07), which demands for further investigations/discussions. Actually, the current settings were simply far too tight...

To do:

vanderhe commented 4 months ago

@bhourahine If we are willing to accept the less tight regression criteria I think this PR is ready for review. My testing indicates that the modern Broyden converges considerably faster in some situations. I'm not happy with the current layout of the source tree, e.g. just dumping all the files in a single folder, but this I deal with in a separate PR.