#! /bin/sh

# PIM example for H2O on a cluster with 2869 silver atoms.
#
# LocalDIM performs the calculation fully for a specified CutOffDist (in Bohr),
# but ignores the image dipoles from atoms outside of this distance.
# This option should converge to the full simulation for a larger CutOffDist.

$ADFBIN/adf <<eor
TITLE ['Local Dim Test']
basis
 Type TZP
 core None
end

atoms
O         0.016560    0.127604    0.000000
H         0.650009    0.566164    0.000000
H        -0.666568    0.484010    0.000000
end


DIMQM
 PIM
 LOCALDIM
 LOCALDIRECT
 debug
 PRINTLJPAR
 niter 2000
 CutOffDist 50.0
END

DIMPAR
 Ag
  rad=1.4445
 SUBEND
 XYZ
$ADFHOME/examples/adf/DIMQM_LOCAL/ag2869.xyz
 SUBEND

END

symmetry nosym
allpoints

FullSCF

Beckegrid
 Quality good
end
xc
 Model SAOP
end

end input

eor