$CIINP

$CIINP group (optional, relevant for CITYP=GUGA)

This group is the control box for Graphical Unitary Group Approach (GUGA) CI calculations. 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 distinct row table. The DRT is the GUGA configuration list. See $CIDRT. (default=1)

NRNFG(2)
= Transform the integrals. See $TRANS. (default=1)

NRNFG(3)
= Sort integrals and calculate the Hamiltonian matrix. See $CISORT and $GUGEM. (default=1)

NRNFG(4)
= Diagonalize the Hamiltonian matrix. See $GUGDIA. (default=1)

NRNFG(5)
= Construct the one electron density matrix, and generate NO's. See $GUGDM. (default=1)

NRNFG(6)
= Construct the two electron density matrix. See $GUGDM2. (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)

NRNFG(8-10)
are not used.

Users are not encouraged to change these values, as the defaults are quite reasonable ones.

NPFLG
= An array of 10 switches to produce debug printout. There is a one to one correspondance to NRNFG, set to 1 for output. (default = 0,0,0,0,0,0,0,0,0,0) The most interesting is 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).


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