Skip to content

Releases: sunqm/qcint

Libcint 6.1.2

01 Feb 01:12
Compare
Choose a tag to compare
  • Fix a bug in near-zero integrals in int2e, int3c2e, int2c2e functions for general contracted basis

Libcint 6.1.1

25 Jan 08:48
Compare
Choose a tag to compare
  • Fix bugs introduced in v6.0.0 when handling general contracted basis in cint2e

Libcint 6.1.0

11 Nov 02:51
Compare
Choose a tag to compare

Add new integral int1e_grids_ipip

Libcint 6.0.0

11 Nov 02:50
Compare
Choose a tag to compare
  • 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

17 Sep 20:53
Compare
Choose a tag to compare
  • Supports Gaussian charge model for int1e_grids

Libcint 5.4.0

04 Jul 15:45
Compare
Choose a tag to compare

Add constant PTR_FRAC_CHARGE for QM/MM interface in PySCF

Libcint 5.3.0

29 Mar 00:26
Compare
Choose a tag to compare
  • Improves rys-roots numerical stability in the near-zero limit

Libcint 5.2.2

22 Mar 21:14
Compare
Choose a tag to compare

Improves rys-roots finder accuracy
Filters some warning messages in rys-roots function

Libcint 5.2.1

15 Mar 17:18
Compare
Choose a tag to compare
  • Improve error handling for SR-ERI integrals
  • Optimize SR-ERI integral screening
  • Fix approx_log bug for non-x86 architecture

Libcint 5.1.8

04 Jan 00:27
Compare
Choose a tag to compare
  • Fix integer overflow error in CINTOpt initialization