Releases: MQCPack/mqcPack
Releases · MQCPack/mqcPack
Release list
MQCPack version 22.6.1
Code infrastructure changes
- Continuous integration now uses GitHub actions
- Interface to gauopen API updated
- Improved versioning subroutines
Electronic structure objects enhancements
- Extended two electron integrals, including enhanced use of spin symmetry, general molecular spin orbitals, and different bra and ket orbitals
- Routines for building truncated configuration interaction determinant expansions
- <S^2> matrix elements and One-particle density matrix for post-SCF method
Linear algebra objects
- Enhancement to ‘algebra2’ types that are general and so do not require rank to be specified
- Additional features in ‘algebra’ types
20.7: Merge pull request #75 from thompsonresearchgroup/master
Update to travisCi script (#96). This merge fixes issue #72