v0.5.7
Quiqbox v0.5.7
Closed issues:
- General combinations of functions with shared parameters (#143)
Merged pull requests:
- 0.5-Performance Dev: Add more multi-threading and improve kinetic energy integrals. (#147) (@frankwswang)
- Improved integral tests. (#148) (@frankwswang)
- 0.5-IO Dev (#149) (@frankwswang)
- Only if all
C0
are zeros, activate assignments. (#150) (@frankwswang) - Improved reusing of intermediate diff vals (integrals). (#151) (@frankwswang)
- Added another multi-threading to 2-body diff cal. (#152) (@frankwswang)
- Reuse overlap eigenpairs & view of X and ∂X cols. (#153) (@frankwswang)
- 0.5-Performance Dev: Improve HF performance in edge cases (#154) (@frankwswang)
- 0.5-Optimization Dev (#155) (@frankwswang)
- 0.5-IO-Optimization Dev (#156) (@frankwswang)
- 0.5-Misc Dev (#157) (@frankwswang)
- 0.5-Misc Dev (#158) (@frankwswang)
- Fixed a printing bug. (#159) (@frankwswang)
- 0.5-HF-Misc Dev (#160) (@frankwswang)
- Opt code efficiency when thresholds disabled. (#161) (@frankwswang)
- Defined
DIISresetThresholdRatio
. (#162) (@frankwswang) - Changed default val of
defaultSecConvRatio
. (#163) (@frankwswang) defaultSecConvRatio
. (#164) (@frankwswang)- Changed
defaultSecConvRatio
. (#165) (@frankwswang) - Adjusted the test configuration. (#166) (@frankwswang)
- 0.5-IO-Debug Dev (#167) (@frankwswang)