Fix occupation masks and add tests #1190
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mfherbst
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Nov 12, 2025
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mfherbst
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LGTM, thanks for the fix.
@antoine-levitt Do you agree ?
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| basis = PlaneWaveBasis(model; Ecut=15, kgrid=[1, 1, 1]) | ||
| scfres = self_consistent_field(basis; tol=1e-6) |
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| basis = PlaneWaveBasis(model; Ecut=15, kgrid=[1, 1, 1]) | |
| scfres = self_consistent_field(basis; tol=1e-6) | |
| basis = PlaneWaveBasis(model; Ecut=10, kgrid=[2, 2, 2]) | |
| scfres = self_consistent_field(basis; tol=1e-2) |
converges faster (at least for me) and also has the problem.
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Sure, thanks! |
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Fixes the issue raised by @antoine-levitt in #1189.
A new test item was also added to
/test/occupation.jl, checking the sanity of occupation masks over various smearing methods and temperatures.An additional test specifically designed to fail with the current state of DFTK was added as well.