Quiqbox.jl
Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.
MIT License
Stars
31
Committers
2
Ecosystems:
The Julia Language,
Molecule
Bot releases are hidden (Show)
Quiqbox.jl
- v0.3.0
Published by frankwswang over 2 years ago
Feature Release
- Pure Julia-based Gaussian integral engine.
- Performance improvement.
- Removing libcint_jll dependency.
What's Changed
- Code optimization by @frankwswang in https://github.com/frankwswang/Quiqbox.jl/pull/43
- 0.3.0-optimization Dev by @frankwswang in https://github.com/frankwswang/Quiqbox.jl/pull/44
- Changed the 3rd par of
ParamBoxtype. by @frankwswang in https://github.com/frankwswang/Quiqbox.jl/pull/45 - 0.3.0-formatting Dev by @frankwswang in https://github.com/frankwswang/Quiqbox.jl/pull/46
- 0.3.0-feature Dev by @frankwswang in https://github.com/frankwswang/Quiqbox.jl/pull/47
- 0.3.0-misc Dev by @frankwswang in https://github.com/frankwswang/Quiqbox.jl/pull/48
- 0.3.0-misc Dev by @frankwswang in https://github.com/frankwswang/Quiqbox.jl/pull/49
Full Changelog: https://github.com/frankwswang/Quiqbox.jl/compare/v0.2.3...v0.3.0
Quiqbox.jl
- v0.2.1
Published by frankwswang almost 3 years ago
Quiqbox v0.2.1
- Added SAD initial guess for HF
- Fixed a bug for UHF gradient case
- Updated libcint_jll version
- Changed Molden.jl test method
- Added support for higher angular momentum
- Fixed bug for multi-center mul (Start implementing own integral engine)
- Code optimizations
Package Rankings
Top 27.54% on Juliahub.com
Badges
Extracted from project README
