$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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