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DFTAtomCompPhys

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Analyzed 22 days ago. based on code collected 23 days ago.

Commit Message	Contributor	Files Modified	Lines Added	Lines Removed	Code Location	Date
Jan 30, 2024 — Jan 30, 2025 Showing page 2 of 5 Search / Filter on:
Work on implementing LSDA, for now it doesn't work, I'm missing something	Adrian Roman	More...				over 2 years ago
Forgot to save the header	Adrian Roman	More...				over 2 years ago
Added a LSDA function, right now is just a copy of the LDA one, will need change	Adrian Roman	More...				over 2 years ago
Renamed Calculate... functions to end with LDA, will have LSDA as well	Adrian Roman	More...				over 2 years ago
Added const specified to density for Poisson solver, the density is not changed by the solver	Adrian Roman	More...				over 2 years ago
Added a base class for exchange-correlation and more things towards LSDA implementation	Adrian Roman	More...				over 2 years ago
Another CodeFactor thing	Adrian Roman	More...				over 2 years ago
CodeFactor stuff	Adrian Roman	More...				over 2 years ago
Fixed ChachiyoExchCor, now it seems usable. Not as good as VWN to check against NIST data, though, but it seems to give two exact decimals.	Adrian Roman	More...				over 2 years ago
Correlation-exchange for LSDA is implemented, should be good at least for the paramagnetic case, the interpolation though might be wrong, especially for the derivative	Adrian Roman	More...				over 2 years ago
Modified a function name to avoid confusion and added some things for LSDA implementation	Adrian Roman	More...				over 2 years ago
Corrected correlation-exchange (Chachiyo, not used now)	Adrian Roman	More...				over 2 years ago
Improved exchange-correlation code	Adrian Roman	More...				over 2 years ago
Added ChachiyoExchCor class, it's easier to extend for LSDA, to be used for tests (hopefully I can add VWN, too, to be able to compare with NIST values and also against LDA)	Adrian Roman	More...				over 2 years ago
Some changes to ease the transition towards a possible addition of LSDA implementation.	Adrian Roman	More...				over 2 years ago
Forgot to modify the names for some constexprs that (hopefully) will be used for LSDA	Adrian Roman	More...				over 2 years ago
Added some constants, I might add LSDA sometime	Adrian Roman	More...				over 2 years ago
Minor changes	Adrian Roman	More...				over 2 years ago
More improvements	Adrian Roman	More...				over 2 years ago
More improvements	Adrian Roman	More...				over 2 years ago
More improvements (the compiler very probably can optimize those anyway)	Adrian Roman	More...				over 2 years ago
Allowed bigger max r, just in case	Adrian Roman	More...				over 2 years ago
Some improvements	Adrian Roman	More...				over 2 years ago
Dealt with some flags to avoid warnings from dev version of wxWidgets	Adrian Roman	More...				almost 3 years ago
Switched to wxWidgets 3.0.5	Adrian Roman	More...				almost 3 years ago
Switched to VC++ 2022	Adrian Roman	More...				almost 3 years ago
Added CodeFactor badge	Adrian Roman	More...				about 3 years ago
Code quality improvement	Adrian Roman	More...				about 3 years ago
Code quality improvement	Adrian Roman	More...				about 3 years ago
Code quality improvement	Adrian Roman	More...				about 3 years ago

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