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Releases: MQCPack/mqcPack

MQCPack version 22.6.1

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@leethomo86 leethomo86 released this 15 Jun 03:56
e402648

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

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@leethomo86 leethomo86 released this 17 Jul 04:12
f6cf24e
Update to travisCi script (#96). This merge fixes issue #72