Skip to content

Draft: soMPSoo - an interface to an external DMRG-SCF second-order orbital optimiser

Stefan Knecht requested to merge sompsoo into master
  • Updated list of required libraries if soMPSoo is enabled
  • make an CMake option to turn on compilation of soMPSoo
  • Set up the OpenMolcas - soMPSoo interface
  • Transfer input data from OpenMolcas to soMPSoo
  • Enable interchange of data between both codes
  • Documentation updated or not needed.
  • Test created or not needed.
  • Attribution in source files and CONTRIBUTORS.md updated if necessary.

Merge request reports