We are happy to announce the new MidasCpp 2020.10.0 release. Just follow the instruction in the manual or directly go to our GitLab page to clone the git repository or to download the source code.

The release contains a few bug-fixes and as new features we include

New Features

• Warnings can now be treated as hard-errors by setting enviroment variable MIDAS_WARNING_AS_ERROR=1 before running MidasCpp.
• Adds derivates to Morse potentials (gradient and Hessian), Partridge-Schwenke (Gradient) and FilePot (Gradient and Hessian) potentials
• Revamped MidasPot handling to streamline the handling of the calculated potentials across the PES and WF module
• Added MR-MCTDH[n] methods for performing truncated MCTDH calculations on multi-reference systems
• Vectorized FilePot, Morse and Double-Well Potentials allowing for multiple properties from each of these types of SP_MODEL potentials.
• Added pes_Adga_MultiState test to the pes test suite to test Multistate ADGA
  
  

Bugfixes

• Adds #include <string> header to mpi/Info.h.
• Adds #include <ostream> header to util/Io_fwd.h.
• Correctly add keywords #2 NORMALIZENORMALCOORDINATES and #2 ORTHONORMALIZENORMALCOORDINATES, reintrocuces check and optional orthonomalizatrion of the Normal Coordinates.
• Restored the pes_extrap1 test to a working state and added it to the PES test suite
• FilePot now works again, i.e. one can do a PES calculation using a previously calculated PES with a supplied .mop + .mmol file.
  
  

Changed defaults

• When constructing a PES, it is now a hard error if the normalcoordinates are not ortho-normal. The checking threshold is defaulted to 1e-7 and can be manipulated using #2 NORMALCOORDINATETHRESHOLD keyword.

Let us know if you encounter any problems.