Published June 15, 2022 | Version 22.6.1
Software Open

MQCPack/mqcPack: MQCPack version 22.6.1

Authors/Creators

  • 1. University of California, Merced

Description

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

Files

MQCPack/mqcPack-22.6.1.zip

Files (35.4 MB)

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md5:0014d56ea1395e4741ee72b7fef9fe36
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Additional details

Related works

Is supplement to
https://github.com/MQCPack/mqcPack/tree/22.6.1 (URL)