Release of MidasCpp 2023.04.0

We are happy to announce the new MidasCpp 2023.04.0 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.

Midas 2023.04.0

New Features

  • Added several new parametrizations for the modal parameters in TDMVCC. Apart from the original linear parametrization, one can now use restricted polar, single exponential and double exponential modal parametrization via the keyword #3 ModalParametrization under #2 Tdvcc. The restricted polar parametrization may enhance numerical stability at the price of some non-variationality. It is possible to enable 'kappa resets' (when using single or double exponential parametrization) via the keyword #3 KappaReset under #2 Tdvcc. This option avoid near-singularities in the equations of motion and typically yields slightly larger integrator steps.
  • Added functionality to write operators to a new .moped format (Midas OPerator Extended Data-format) suiteable for Midas Quantum. This feature is enables with the #3 WriteOper keyword und #2 Vcc, where small terms can be screened using the sub-keyword #4 WriteOperScreen.
  • Added functions to write out integrals needed for embedding of vibrations within VSCF #3 WriteEmbVibIntegrals or VCC #4 VccIntegralsForEmbVib under #3 Rsp that can be read by the EmbVib.py python library.


Minor Features

  • The CREATE_VARIABLE macro can now handle cv qualifiers. Member variables can now be made const and can also be references and pointers to objects.
  • Whitelisted a few H1 models (removing the need for #3 DisableMethodCheck in calculations using these models).
  • Adds some new features for rotating molecules in PES calculations, and to handle molecules not aligned with any major axis (X, Y, or Z). This update also changes the PES symmetry input to be less verbose in the common case.

Minor Bugfixes

  • Fixed a small issue with breaking and restarting the iterative solution of Eigenvalue Equations, if a norm check is requested and the norm of solution a vector deviates from 1.0.
  • Fixed an issue where a few (very rarely used) keywords would read too many lines of the input file.
  • Many small upates to the code, making the code compile "Warning-free"^TM using the GCC 12 compiler-suite.
  • Made #4 GroupCouplings under #3 Flexcoup acessible again.

Let us know if you encounter any problems.

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