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$GUGDM


1e- density matrix GUGDM :GUGADM


$GUGDM group (optional, relevant for -CI-)

This group provides further control over formation of the 1-particle density matrix.

NFLGDM = Controls 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. (default=1,99*0, meaning G.S. NOs only) See also NSTATE in $GUGDIA. Note that forming the 1-particle density for a state is negligible against the diagonalization time for that state.

IROOT = The -CI- root whose density matrix is saved on the direct access dictionary file for later computation of properties. (default=1)

IBLOCK = Density blocking switch. If nonzero, the off diagonal block of the density below row IBLOCK will be set to zero before the (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. (default=0)

NWORD = Number of words of fast memory to use in this step. A value of zero uses all available memory (default=0).


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