Class BasisFunctionReader

    • Field Detail

      • shells

        public javajs.util.Lst<int[]> shells
      • nOrbitals

        protected int nOrbitals
      • ignoreMOs

        protected boolean ignoreMOs
      • alphaBeta

        protected String alphaBeta
      • dfCoefMaps

        protected int[][] dfCoefMaps
      • filterTokens

        private String[] filterTokens
      • filterIsNot

        private boolean filterIsNot
      • highLEnabled

        private int[] highLEnabled
      • nCoef

        protected int nCoef
    • Constructor Detail

      • BasisFunctionReader

        public BasisFunctionReader()
    • Method Detail

      • filterMO

        protected boolean filterMO()
        check line for filter options
        Returns:
        true if a match
      • getDFMap

        protected boolean getDFMap​(String shell,
                                   String fileList,
                                   int shellType,
                                   String jmolList,
                                   int minLength)
        finds the position in the Jmol-required list of function types. This list is reader-dependent.
        Parameters:
        shell - TODO
        fileList -
        shellType -
        jmolList -
        minLength -
        Returns:
        true if successful
      • enableShell

        protected void enableShell​(int shellType)
        This flag must be explicitly set when a reader has been verified to properly sort G, H, I,... orbitals.
        Parameters:
        shellType -
      • getDfCoefMaps

        public int[][] getDfCoefMaps()
      • canonicalizeQuantumSubshellTag

        protected static final String canonicalizeQuantumSubshellTag​(String tag)
      • fixSlaterTypes

        protected int fixSlaterTypes​(int typeOld,
                                     int typeNew)
      • getQuantumShellTagIDSpherical

        public static int getQuantumShellTagIDSpherical​(String tag)
      • getQuantumShellTagID

        public static int getQuantumShellTagID​(String tag)
      • getQuantumShellTag

        public static String getQuantumShellTag​(int id)
      • clearOrbitals

        protected void clearOrbitals()