#! /bin/sh

# One can calculate Bade atomic charges and other Atoms in Molecule properties
# directly in ADF using a grid based method, see also an example that uses the
# grid based method. Another possibility for Bader's analysis, an example is
# described here, is to use the adf2aim utility such that a third party program
# Xaim can be used.

# The ADF utility adf2aim (original name rdt21, now part of the ADF package)
# developed by Xavi Lopez, Engelber Sans and Carles Bo converts an ADF TAPE21 to
# WFN format (for Bader analysis).

# The WFN file is an input file for the third party program Xaim (see
# http://www.quimica.urv.es/XAIM for details), which is a graphical user
# interface to programs that can perform the Bader analysis.

# Usage of adf2aim:


$ADFBIN/adf << eor
TITLE HF 
ATOMS
  1. H  .0000  .0000  .0000
  2. F  .0000  .0000  0.917
End
Basis
End
eor

$ADFBIN/adf2aim TAPE21
echo ""
echo 'Contents of rdt21.res:'
cat rdt21.res | grep -v RunTime
echo 'Contents of WFN:'
cat WFN | grep -v RunTime

mv TAPE21 HF_restricted.t21
rm logfile rdt21.res WFN


# In an unrestricted calculation adf2aim will ask if the MOs should be split in
# two files. In this example the answer is yes (y).


$ADFBIN/adf << eor
TITLE HF 
ATOMS
  1. H  .0000  .0000  .0000
  2. F  .0000  .0000  0.917
End
UNRESTRICTED 
CHARGE 0 0 
Basis
End
eor


$ADFBIN/adf2aim TAPE21 <<eor
y
eor

mv TAPE21 HF_unrestricted.t21

echo ""
echo 'Contents of rdt21.res:'
cat rdt21.res| grep -v RunTime
echo 'Contents of WFN-alpha:'
cat WFN-alpha| grep -v RunTime
echo 'Contents of WFN-beta:'
cat WFN-beta| grep -v RunTime