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$GUGDM group (relevant for GUGA -CI-)
This group provides further control over formation of
the one electron density matrix. See NSTATE in $GUGDIA.
NFLGDM = Array controlling each state's density formation.
0 -> do not form density for this state.
1 -> form density and natural orbitals for this
state, print and punch occ.nums. and NOs.
2 -> same as 1, plus print density over MOs.
The default is NFLGDM(1)=1,0,0,...,0 meaning
only ground state NOs are generated.
Note that forming the 1-particle density for a state is
negligible compared to diagonalization time for that state.
IROOT = The root whose density matrix is saved on desk for
later computation of properties. You may save
only one state's density per run. By default,
this is the ground state (default=1).
WSTATE = An array of up to 100 weights to be given to the
1 body density of each state. The averaged density
will be used for property computations, as well as
"state averaged natural orbitals". The default is
to use NFLGDM/IROOT, unless WSTATE is given, when
NFLGDM/IROOT are ignored.
It is not physically reasonable to average over
any CI states that are not degenerate, but it
may be useful to use WSTATE to produce a totally
symmetric density when the states are degenerate.
IBLOCK = Density blocking switch. If nonzero, the off
diagonal block of the density above row IBLOCK
will be set to zero before the (now approximate)
natural orbitals are found. One use for this is
to keep the internal and external orbitals in a
FOCI or SOCI calculation from mixing, where IBLOCK
is the highest internal orbital. (default=0)
NWORD = Number of words of memory to use. Zero means use
all available memory (default=0).
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generated on 7/7/2017