Releases: sunqm/qcint
Releases · sunqm/qcint
Libcint 6.1.2
Libcint 6.1.1
- Fix bugs introduced in v6.0.0 when handling general contracted basis in cint2e
Libcint 6.1.0
Add new integral int1e_grids_ipip
Libcint 6.0.0
- Add polynomial root finder using the eigenvalue algorithm
- Fitting Rys roots of SR integrals with Chebyshev polynomials
- Remove GTG integrals which are erroneous in previous versions
- Remove coulerf integrals which has been covered by regular int2e functions
Libcint 5.5.0
- Supports Gaussian charge model for int1e_grids
Libcint 5.4.0
Add constant PTR_FRAC_CHARGE for QM/MM interface in PySCF
Libcint 5.3.0
- Improves rys-roots numerical stability in the near-zero limit
Libcint 5.2.2
Improves rys-roots finder accuracy
Filters some warning messages in rys-roots function
Libcint 5.2.1
- Improve error handling for SR-ERI integrals
- Optimize SR-ERI integral screening
- Fix approx_log bug for non-x86 architecture
Libcint 5.1.8
- Fix integer overflow error in CINTOpt initialization