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DFTAtomCompPhys

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Analyzed 21 days ago. based on code collected 22 days ago.

Commit Message	Contributor	Files Modified	Lines Added	Lines Removed	Code Location	Date
Jan 30, 2024 — Jan 30, 2025 Showing page 1 of 5 Search / Filter on:
A slight improvement for exchange-correlation by avoiding unnecessary initialization of some vectors with 0.	Adrian Roman	More...				11 months ago
Some code cleanup	Adrian Roman	More...				about 1 year ago
Added (and switched to) Simpson 3/8 integration	Adrian Roman	More...				about 1 year ago
Updated results in README.md, there are slight differences because I changed the integration, now it's using Romberg	Adrian Roman	More...				about 1 year ago
Replaced a division with a multiplication	Adrian Roman	More...				almost 2 years ago
Some minor improvements that are supposed to increase speed a little bit (if the compiler is dumb enough), but nothing really that should be noticeable	Adrian Roman	More...				almost 2 years ago
Switched to wxWidgets 3.2.1	Adrian Roman	More...				about 2 years ago
Removed some commented out code, it's useless	Adrian Roman	More...				over 2 years ago
Merge pull request #7 from codacy-badger/codacy-badge	Adrian Roman	More...				over 2 years ago
Add Codacy badge	The Codacy Badger	More...				over 2 years ago
Nothing of importance, just adding a const specifier	Adrian Roman	More...				over 2 years ago
Corrected a typo, modified some limits, now it seems that I get a little better results	Adrian Roman	More...				over 2 years ago
Different error estimation for Romberg integration	Adrian Roman	More...				over 2 years ago
Added Romberg integration and switched to using it. Not much testing yet, I should also review the code.	Adrian Roman	More...				over 2 years ago
Minor improvements	Adrian Roman	More...				over 2 years ago
Added code for LSDA over uniform grid (for tests, comparisons, easier to understand and so on), it's not exposed in the UI	Adrian Roman	More...				over 2 years ago
Update README.md	Adrian Roman	More...				over 2 years ago
Updated README.md to contain info that LSDA is also implemented	Adrian Roman	More...				over 2 years ago
Exposed LSDA in the UI	Adrian Roman	More...				over 2 years ago
Nailed LSDA https://github.com/aromanro/DFTAtom/issues/2	Adrian Roman	More...				over 2 years ago
Adding a 0.5 factor seems to improve LSDA results, the problem seems to be mainly with those terms	Adrian Roman	More...				over 2 years ago
I think I might give up for now on improving the precision for LSDA	Adrian Roman	More...				over 2 years ago
Simplified some code, added alternatives for computing some things, still getting only 1-2 decimals for LSDA	Adrian Roman	More...				over 2 years ago
Fixed an annoying issue with the rich text when one clicks on it while output is appended.	Adrian Roman	More...				over 2 years ago
Getting closer with the LSDA implementation	Adrian Roman	More...				over 2 years ago
Minor fix that potentially could generate big issues	Adrian Roman	More...				over 2 years ago
I'm still missing something for LSDA. For example, for H I get very close results to NIST ones, also for the cases where LSD results are equal with the LSDA ones, but for others the results are not so good. Totals go to something like one or decimals right, sometimes even worse.	Adrian Roman	More...				over 2 years ago
I think I'm getting close, but LSDA still gets quite different results from NIST (I can get close now, though, one or two decimals)	Adrian Roman	More...				over 2 years ago
LSDA still does not work :(	Adrian Roman	More...				over 2 years ago
LSDA seems to work now for LSD cases (zeta = 0) as it's supposed, but something is still wrong, probably with the derivatives, hopefully I'll fix that next week	Adrian Roman	More...				over 2 years ago

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