Published July 17, 2020
| Version v0.1.6
Software
Open
JuliaMolSim/DFTK.jl: v0.1.6
- 1. CERMICS, École des Ponts ParisTech
Description
DFTK v0.1.6
Merged pull requests:
- Add nonvariatonal methods and total field for energies (#268) (@antoine-levitt)
- More helpful messages in occupation (#269) (@mfherbst)
- CompatHelper: bump compat for "Optim" to "0.22" (#270) (@github-actions[bot])
- Polish SCF printing and automatic diagtol selection (#271) (@mfherbst)
- Implement HybridMixing (#272) (@mfherbst)
- Bugfix: apply_kernel without functionals (#273) (@mfherbst)
- Various small amendments (SCF printing, GGA functionals, mixing) (#275) (@mfherbst)
- Some more reasonable defaults for number of bands and kgrids (#276) (@mfherbst)
- Add example about SCF callbacks (#277) (@mfherbst)
- Adding H2 geometry optimzation example (#278) (@gkemlin)
- Correct for subtle numerical issue when finding Fermi level (#279) (@mfherbst)
Files
JuliaMolSim/DFTK.jl-v0.1.6.zip
Files
(400.2 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/JuliaMolSim/DFTK.jl/tree/v0.1.6 (URL)