Class AdfReader

All Implemented Interfaces:
javajs.api.GenericLineReader

public class AdfReader extends SlaterReader
TODO: adf-2007.out causes failure reading basis functions A reader for ADF output. Amsterdam Density Functional (ADF) is a quantum chemistry program by Scientific Computing & Modelling NV (SCM) (http://www.scm.com/).

Molecular coordinates, energies, and normal coordinates of vibrations are read. Each set of coordinates is added to the ChemFile in the order they are found. Energies and vibrations are associated with the previously read set of coordinates.

This reader was developed from a small set of example output files, and therefore, is not guaranteed to properly read all ADF output. If you have problems, please contact the author of this code, not the developers of ADF.

Added note (Bob Hanson) -- 1/1/2010 -- Trying to implement reading of orbitals; ran into the problem that the atomic Slater description uses Cartesian orbitals, but the MO refers to spherical orbitals.

Version:
1.0
Author:
Bradley A. Smith (yeldar@home.com)
  • Field Details

  • Constructor Details

    • AdfReader

      public AdfReader()
  • Method Details

    • checkLine

      protected boolean checkLine() throws Exception
      Overrides:
      checkLine in class AtomSetCollectionReader
      Returns:
      true if need to read new line
      Throws:
      Exception
    • readCoordinates

      private void readCoordinates() throws Exception
      Reads a set of coordinates
      Throws:
      Exception - if an I/O error occurs
    • readFrequencies

      private void readFrequencies() throws Exception
      Reads a set of vibrations.
      Throws:
      Exception - if an I/O error occurs
    • readSymmetries

      private void readSymmetries() throws Exception
      Throws:
      Exception
    • readSlaterBasis

      private void readSlaterBasis() throws Exception
      Throws:
      Exception
    • readMolecularOrbitals

      private void readMolecularOrbitals(String sym) throws Exception
      Throws:
      Exception
    • addMo

      private void addMo(String sym, int moPt, float occ, float energy)