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 Details

    • atomNames

      javajs.util.Lst<String> atomNames
    • shellsByUniqueAtom

      javajs.util.Lst<javajs.util.Lst<int[]>> shellsByUniqueAtom
    • uniqueAtomMap

      Map<String,Integer> uniqueAtomMap
  • Constructor Details

    • PsiReader

      public PsiReader()
  • Method Details