DFCOEFΒΆ

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