Published February 24, 2022
| Version v0.4.6
Software
Open
JuliaMolSim/DFTK.jl: v0.4.6
Creators
- 1. @ACoM-Computational-Mathematics, RWTH Aachen University
- 2. Inria Paris
- 3. Seoul National University
- 4. @JuliaComputing
- 5. Q-Chem
- 6. Arizona State University
Description
DFTK v0.4.6
Closed issues:
- Use symmetrization for forces (#515)
Merged pull requests:
- Replace
@timing_seqby thread-local timers (#574) (@mfherbst) - Optimization to density building (#575) (@antoine-levitt)
- Cleanup Chi0Mixing docstrings and timings (#576) (@mfherbst)
- Symop refactoring (#577) (@antoine-levitt)
- Fix type in periodic problems guide (#580) (@epolack)
- AtomicNonlocal Zygote compatibility (#581) (@mtowara)
- Show function for kpoints (#582) (@antoine-levitt)
- Proper integration of SCF with ForwardDiff (#583) (@mfherbst)
- Schur complement in Sternheimer solver (#584) (@gkemlin)
- Selection from zoo of PBE functionals (#586) (@mfherbst)
- Use symmetrization in density construction (#589) (@antoine-levitt)
- Remove a forwarddiff workaround (#590) (@antoine-levitt)
- Fix threading (#592) (@antoine-levitt)
- Fix formula to match comment (#594) (@epolack)
- Symmetrize forces (#596) (@antoine-levitt)
- Simplify the erfc cutoff in ewald (#597) (@antoine-levitt)
- Support for multiple partials in ForwardDiff SCF (#599) (@niklasschmitz)
- Using pseudo-inverse for one- and two-dimensional cells (#601) (@epolack)
- Fix stress symmetrization (#603) (@antoine-levitt)
- Add explicit error if SCF is used with no kinetic term (#604) (@epolack)
Files
JuliaMolSim/DFTK.jl-v0.4.6.zip
Files
(614.0 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/JuliaMolSim/DFTK.jl/tree/v0.4.6 (URL)