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DFCOEF
======

The binary *DFCOEF* file serves for storing molecular orbitals and related information.

In the Fortran language it can be written like

::

      CHARACTER TEXT*74
      DIMENSION CMO(NCMOTQ),EIG(NORBT),IBEIG(NORBT),IDIM(3,2)
      DOUBLE PRECISION TOTERG

      DO I = 1,NFSYM
        IDIM(1,I) = NPSH(I)
        IDIM(2,I) = NESH(I)
        IDIM(3,I) = NFBAS(I,0)
      ENDDO
      WRITE(IUNIT) TEXT,NFSYM,((IDIM(I,J),I = 1,3),J=1,NFSYM),TOTERG

Let *i* be the integer size (4 or 8) and *d* the double precision size (8).
Size of the stored data, *Size*,  given  in first section above, is *74+i*(1+3*NFSYM)+d*.

::

     i NFSYM Size
     4 1     74+4*4+8 = 98
     4 2     74+4*7+8 = 110
     8 1     74+8*4+8 = 114
     8 2              = 138

After calculating the *Size*  we can store remaining data:

- molecular orbitals coefficients, CMO
- SCF eigenvalues, EIG
- specification of the irreducible representation per orbital, IBEIG

::

      WRITE(IUNIT) CMO   Size d*NCMOTQ
      WRITE(IUNIT) EIG   Size d*NORBT
      WRITE(IUNIT) IBEIG Size i*NORBT