Class PsiReader

  • All Implemented Interfaces:
    javajs.api.GenericLineReader

    public class PsiReader
    extends MOReader
    Reader for Psi3 output files. -- http://www.psicode.org/ preliminary version: -- coordinates only -- final geometry only; not reading steps -- no charges -- no frequencies -- no orbitals (Can't handle irreducible representations here.) -- not processing specified model option in LOAD command
    • Field Detail

      • atomNames

        javajs.util.Lst<String> atomNames
      • shellsByUniqueAtom

        javajs.util.Lst<javajs.util.Lst<int[]>> shellsByUniqueAtom
    • Constructor Detail

      • PsiReader

        public PsiReader()