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
