ADF – Neu in ADF 2020

Neu in ADF 2020

The most important change in AMS2020 is that ADF is only accessible via the AMS driver program. The standalone program 'adf' does not exist anymore. The job of the AMS driver is to handle all changes in the geometry, e.g. during a geometry optimization, using so-called engines like ADF for the calculation of energies and forces.

If you use ADF exclusively via the Graphical User Interface (GUI), this change should not create any issues. If, on the other hand, you create input files by hand (or you use ADF via PLAMS), then you should be aware that shell scripts for ADF2019 and previous versions are not compatible with ADF2020 and have to be adjusted to the new setup (see also Automatic tool for conversion of ADF2019 shell scripts).

New Features

New Defaults

Some of the changes

  • environment variables AMSHOME, AMSBIN (instead of ADFHOME, ADFBIN)
  • ams (instead of adf)
  • major restructuring of input and input keys
  • output files in separate directory
  • ams.rkf new binary output file, contains mainly geometry related data
  • adf.rkf binary output file (instead of TAPE21), contains mainly single point related data
  • AMS does not symmetrize coordinates by default, which ADF used to do. See also AMS driver system definition and symmetry section of ADF.
  • QM/MM, QM/QM, Quild with the Hybrid engine

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