v0.5.9

Quiqbox v0.5.9

Diff since v0.5.8

Merged pull requests:

• 0.5-Optimization Dev (#175) (@frankwswang)

v0.5.8

Quiqbox v0.5.8

Diff since v0.5.7

Merged pull requests:

• Fix the bug of auto-stop when HF convergence threshold is NaN. (#168) (@frankwswang)
• Optimizing printing formatting. (#169) (@frankwswang)
• Updated the Zenodo badge to the latest version. (#170) (@frankwswang)
• 0.5-Misc Dev (#174) (@frankwswang)

v0.5.7

Quiqbox v0.5.7

Diff since v0.5.6

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)

v0.5.6

Quiqbox v0.5.6

Diff since v0.5.5

Merged pull requests:

• Simplified default print info. (#142) (@frankwswang)
• 0.5-Misc Dev (#144) (@frankwswang)
• Allow ParamBox & Array{T, 0} as gf, sp, bf input. (#145) (@frankwswang)
• 0.5-Optimization Dev (#146) (@frankwswang)

v0.5.5

Quiqbox v0.5.5

Diff since v0.5.4

Merged pull requests:

• 0.5-Optimization Dev (#134) (@frankwswang)
• 0.5-Performance Dev (#135) (@frankwswang)
• 0.5-Debug Dev (#136) (@frankwswang)
• 0.5-Misc Dev (#137) (@frankwswang)
• 0.5-Feature Dev (#138) (@frankwswang)
• 0.5-Optimization Dev (#139) (@frankwswang)
• Try loosening thresholds on precision switching. (#140) (@frankwswang)
• Updated the package version number. (#141) (@frankwswang)

v0.5.4

Quiqbox v0.5.4

Diff since v0.5.3

Merged pull requests:

• Updated CI badges (#124) (@frankwswang)
• 0.5-Misc Dev (#125) (@frankwswang)
• 0.5-Optimization Dev (#126) (@frankwswang)
• 0.5-Debug Dev (#127) (@frankwswang)
• 0.5-Feature Dev: Optimizing HF, added SPGB as DIIS solver, and added adaptive print info. (#128) (@frankwswang)
• 0.5-Feature Dev (#129) (@frankwswang)
• Updated the package version number. (#130) (@frankwswang)
• Rplcd keepat! w/ deleteat! for comp w/ J-1.6. (#131) (@frankwswang)
• Changed the threshold of oscillation detecting. (#132) (@frankwswang)

v0.5.3

Quiqbox v0.5.3

Diff since v0.5.2

Merged pull requests:

• Fixed a bug of reduceGaussFuncs. (#117) (@frankwswang)
• Added direct RHF based MO optimization. (#118) (@frankwswang)
• 0.5-Debug Dev (#120) (@frankwswang)
• Bumped compat for FastGaussQuadrature to 0.5. (#121) (@frankwswang)
• 0.5-Doc Dev (#122) (@frankwswang)
• Updated the package version number. (#123) (@frankwswang)

v0.5.2

Quiqbox v0.5.2

Diff since v0.5.1

Merged pull requests:

• 0.5-Doc Dev (#108) (@frankwswang)
• 0.5-Doc Dev (#109) (@frankwswang)
• Updated Julia REPL's link. (#110) (@frankwswang)
• 0.5-Improvement Dev (#111) (@frankwswang)
• 0.5-Optimization Dev (#112) (@frankwswang)
• 0.5-Optimization Dev (#113) (@frankwswang)
• Added .saveTrace to POconfig and changed the output of optimizeParams!. (#114) (@frankwswang)
• 0.5-Optimization Dev (#115) (@frankwswang)
• Updated the docstring. (#116) (@frankwswang)

v0.5.1

Quiqbox v0.5.1

Diff since v0.5.0

Merged pull requests:

• 0.5-Debug Dev (#105) (@frankwswang)
• 0.5-Feature Dev: Add support for lower-case subshell name strs. (#106) (@frankwswang)
• 0.5-Doc Dev (#107) (@frankwswang)

v0.5.0

Quiqbox v0.5.0

Diff since v0.4.4

Merged pull requests:

• Added gradient detection for opt convergence. (#92) (@frankwswang)
• Fixed a bug of genDetectConvFunc. (#93) (@frankwswang)
• 0.4-Optimization Dev (#94) (@frankwswang)
• Improved and debugged diff system and param optimization procedure. (#95) (@frankwswang)
• 0.4-Optimization Dev (#96) (@frankwswang)
• 0.4-Optimization Dev (#97) (@frankwswang)
• 0.5-Improvement Dev (#98) (@frankwswang)
• 0.5-Optimization Dev (#99) (@frankwswang)
• Added test print info. (#100) (@frankwswang)
• 0.5-Optimization Dev (#101) (@frankwswang)
• Changed syntax for Julia 1.6 compatibility. (#102) (@frankwswang)
• 0.5-Misc Dev (#103) (@frankwswang)
• 0.5-Debug Dev (#104) (@frankwswang)