$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).
47 lines are written.
Edited by Shiro KOSEKI on Tue May 17 15:19:38 2022.