Published July 8, 2021
| Version v0.3.6
Software
Open
JuliaMolSim/DFTK.jl: v0.3.6
Authors/Creators
- 1. @ACoM-Computational-Mathematics, RWTH Aachen University
- 2. Inria Paris
- 3. Q-Chem
Description
DFTK v0.3.6
Closed issues:
- Test real/fourier consistency of local/nonlocal potentials (#141)
- Adding options for setting the charge and mass of the electrons (#380)
- New folder for research codes? (#381)
Merged pull requests:
- Solve_Ω at finite temperature, use it for χ0 (#468) (@antoine-levitt)
- Remove occupation_function (#471) (@antoine-levitt)
- Remove obsolete warning for forces (#472) (@antoine-levitt)
- Overhaul pack/unpack routines to not assume that psi are fully occupied (#473) (@antoine-levitt)
- Centralize spin asserts, error on :full (#474) (@antoine-levitt)
- Final round of parameter tuning for potential mixing (#475) (@mfherbst)
Files
JuliaMolSim/DFTK.jl-v0.3.6.zip
Files
(578.6 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/JuliaMolSim/DFTK.jl/tree/v0.3.6 (URL)