We are happy to announce the new MidasCpp 2019.10.0 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

Features

• MidasPot\(^{\rm{TM}}\)

  • Now has the option to rotate input coordinates to reference, if linked with LAPACK. Pes bounds will now be checked by default with a threshold of \(1\cdot 10^{-12}\). Check can be disabled.

• Interface to Midas Machine Learning algorithms (see Ref. on using GPR to accelerate geometry optimizations )

  • Stand-alone interface to Gaussian Process Regression (GPR)
  • Generation of internal coordinates based on XYZ file
  • Training based on internal coordinates, interatomic distances or xyz coordinates
  • Inference based on derivative information (squared exponential kernel)

• PES construction (see Ref. on Extrapolating higher-order mode couplings. )

  • Extrapolation of higher-order mode couplings using GPR predictor for Single Point Calculations

• State-transfer operators

  • Operator files can now state transfer operators, \(|I\rangle \langle J|(Q)\), which shift occupation from \(|J\rangle\) to \(|I\rangle\) in mode \(Q\). If using state transfer, no other types of operators can be used in a given mode.
    
    

Bugfixes

• MidasPot\(^{\rm{TM}}\)

  • Operator bounds file is now actually optional.

• Falcon

  • Auxiliary coordinates are properly generated.
    
    

Changes

• The default accuracy of the Gauss-Legendre quadrature for calculating integrals of B-splines has been increased.
• The old default was to calculate the nodes and weights to an accuracy of \(1.0 \cdot 10^{-14}\).
• The new default is to use a threshold of 10 times machine epsilon. This can be changed on input.

Let us know if you encounter any problems.