#!/bin/sh
SYSTEM=$ADFHOME/atomicdata/Molecules/TestMols/Methane.xyz
# Initial run
AMS_JOBNAME=methane $ADFBIN/ams <<eor
Task SinglePoint
System
GeometryFile $SYSTEM
End
Engine Band
Basis
Type TZP
End
EndEngine
eor
# Use the grid
AMS_JOBNAME=auto_grid $ADFBIN/ams <<eor
Task SinglePoint
System
GeometryFile $SYSTEM
End
Engine Band
Restart
File methane.results/band.rkf
DensityPlot
End
Grid
Type Coarse
ExtendX 21.1671 [Angstrom]
End
DensityPlot
rho(fit)
End
Basis
Type TZP
End
EndEngine
eor
echo ""
echo "Begin TOC of tape41"
$ADFBIN/dmpkf -n 1 auto_grid.results/TAPE41 --toc
echo "End TOC of tape41"
# Use a completely user specified regular grid
AMS_JOBNAME=user_grid $ADFBIN/ams <<eor
Task SinglePoint
System
GeometryFile $SYSTEM
End
Engine Band
Restart
File methane.results/band.rkf
DensityPlot
End
Grid
UserDefined
-2.0 -1.3 -2.5
1.0 0.0 0.0 0.02
0 1 0.0 0.02
0.0 0.0 1.0 0.02
20 30 40
End
End
DensityPlot
rho(fit)
End
Basis
Type TZP
End
EndEngine
eor
echo ""
echo "Begin TOC of tape41"
$ADFBIN/dmpkf -n 1 user_grid.results/TAPE41 --toc
echo "End TOC of tape41"
# Use a text file to import the (arbitrary grid)
cat << eor > coords.txt
-3.0 0.0 0.0
-2.0 0.1 0.0
0.0 0.2 0.0
eor
AMS_JOBNAME=file_grid $ADFBIN/ams <<eor
Task SinglePoint
System
GeometryFile $SYSTEM
End
Engine Band
Restart
File methane.results/band.rkf
DensityPlot
vtkFile result.txt
End
Grid
Filename coords.txt
End
DensityPlot
rho(fit)
End
Basis
Type TZP
End
EndEngine
eor
echo ""
echo "Begin of result.txt"
cat result.txt
echo "End of result.txt"