Releases: sunqm/libcint
Releases · sunqm/libcint
Libcint 4.0.0
- API Change. PTR_LIGHT_SPEED is replaced with PTR_EXPCUTOFF. Integral screening parameter can be passed through env[PTR_EXPCUTOFF]
- Add short-range integrals for range-separation
- Handle linear dependency in Rys polynomial
- Avoid calling exit function (issue #41)
Libcint 3.1.1
- Add p orbital convention (py, pz, px)
Libcint 3.0.20
- Fix integral ggkin
Libcint 3.0.19
Support fractional nuclear charges
Libcint 3.0.18
- Fix undefined varialbe in nabla-rinv integral
- Add integral < i | nabla-rinv | j >
Libcint 3.0.17
- 2nd order derivatives for 3c2e integral
- 3c2e and 2c2e integrals for Gaussian type geminals
Libcint 3.0.15
- F12 second derivatives
- Add integrals for Gaussian type geminals
- Add 4th order derivatives of 2e integrals
Libcint 3.0.14
Add F12 integral derivatives
Libcint 3.0.13
Add integrals for multipole operators
Libcint 3.0.12
New integrals for the dipole operator with small components