LABREAD

LABREAD is a utility program for getting information about integrals stored on the one-electron integral file AOPROPER. Usage is straightforward, for instance:

dirac 55>labread.x AOPROPER

 MOLECULE labels found on file :AOPROPER

         1     ********  25Jul12   SY 1TFFT  OVERLAP
         3     ********  25Jul12   SY 1TFFT  MOLFIELD
         5     ********  25Jul12   SY 1FFFT  BETAMAT
         7     ********  25Jul12   AN 1FTTF  XDIPVEL
         9     ********  25Jul12   AN 1FTTF  YDIPVEL
        11     ********  25Jul12   AN 1FTTF  ZDIPVEL
        13     ********  25Jul12   SY 1TFFT  PVCF1 01
        15     ********  25Jul12   SY 1TFFT  PVCF1 02
        17     ********  25Jul12   SY 1TFFT  FC F1 01
        19     ********  25Jul12   SY 1TFFT  FC F1 02
        21     ********  25Jul12   SY 1FTTF  PVCF1 01
        23     ********  25Jul12   SY 1FTTF  PVCF1 02
        25     ********  25Jul12   SY 1TFFT  ED F1 01
        27     ********  25Jul12   SY 1TFFT  ED F1 02
        29     ********  25Jul12   SY 1TFFT  EOFLABEL

        29 records read before EOF on file.
STOP

The notation SY and AN indicate whether the integral matrix is symmetric or not. In general only certain combinations of large and small component blocks have been calculated. An even operator has TFFT, meaning that only LL and SS blocks have been generated, whereas an odd operator has FTTF, meaning that only LS and SL blocks were generated. For information about integral labels, see the One-electron operators section.