$CIINP group (optional, relevant for any CITYP) This group is the control box for Graphical Unitary Group Approach (GUGA) CI calculations or determinant based CI. Each step which is executed potentially requires a further input group described later. NRNFG = An array of 10 switches controlling which steps of a CI computation are performed. 1 means execute the module, 0 means don't. NRNFG(1) = Generate the configurations. See either $CIDRT or $CIDET input. (default=1) NRNFG(2) = Transform the integrals. See $TRANS. (default=1) NRNFG(3) = determinants: skip the CI iterations. GUGA: Sort integrals and calculate the Hamiltonian matrix, see $CISORT and $GUGEM. (default=1) NRNFG(4) = determinants: meaningless GUGA: Diagonalize the Hamiltonian matrix, see $GUGDIA or $CIDET. (default=1) NRNFG(5) = Construct the one electron density matrix, and generate NO's. See $GUGDM or $CIDET. (default=1) NRNFG(6) = Construct the two electron density matrix. See $GUGDM2 or $CIDET. (default=0 normally, but 1 for CI gradients) NRNFG(7) = Construct the Lagrangian of the CI function. Requires DM2 matrix exists. See $LAGRAN. (default=0 normally, but 1 for CI gradients) This does not apply to determinants. NRNFG(8-10) are not used. Users seldom need to input NRUNFG, as the defaults are quite reasonable. NPFLG = An array of 10 switches to produce debug printout. There is a one to one correspondence to NRNFG, set to 1 for output. (default = 0,0,0,0,0,0,0,0,0,0) The most interesting may be NPFLG(2)=1 to see the transformed 1e- integrals. NPFLG(2)=2 adds the very numerous transformed 2e- integrals to this. IREST = n Restart the -CI- at stage NRNFG(n). ========================================================== ==========================================================

generated on 7/7/2017