Releases: sunqm/qcint
Releases · sunqm/qcint
Libcint 4.4.3
- Fix divide-by-0 bug
- Improve performance of quadruple precision rys-roots function
Libcint 4.4.2
- Improve short-range ERI Rys-roots accuracy
Libcint 4.4.1
- Fix bugs in int1e_grids for attenuated Coulomb operators
- Fix undefined symbols when compiling without flag WITH_RANGE_COULOMB
Libcint 4.4.0
- Add new integral type int1e_grids
- Fix cache size type
- Refactor cart2sph
- Code now compiles with -march=native by default
Libcint 4.1.3
- Fix memory address int32 overflow for heavily contracted basis (e.g. 4th order derivatives of [6f] basis)
Libcint 4.1.2
- Fix a bug due to significant digits of float128 in the core Fmt integrals
Libcint 4.1.0
- New Rys roots and weights algorithm
- Improve integral accuracy for high angular momentum basis
- Improve integral accuracy for short-range Coulomb integrals
- Add supports of 2-e integrals up to l=15
Libcint 4.0.6
- Fix bug in rys_roots when R_dsmit fails to find all roots
Libcint 4.0.5
- Fix bug in stack memory allocation macro
Libcint 4.0.4
- Fix bugs in cint2c2e short-range Coulomb integrals