Example: Grid key for plotting results¶
#!/bin/sh
SYSTEM=$AMSHOME/atomicdata/Molecules/TestMols/Methane.xyz
# Initial run
AMS_JOBNAME=methane $AMSBIN/ams <<eor
Task SinglePoint
System
GeometryFile $SYSTEM
End
Engine Band
Basis
Type TZP
End
EndEngine
eor
# Use the grid
AMS_JOBNAME=auto_grid $AMSBIN/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"
$AMSBIN/dmpkf -n 1 auto_grid.results/TAPE41 --toc
echo "End TOC of tape41"
# Use a completely user specified regular grid
AMS_JOBNAME=user_grid $AMSBIN/ams <<eor
Task SinglePoint
System
GeometryFile $SYSTEM
End
Engine Band
Restart
File methane.results/band.rkf
DensityPlot
End
Grid
UserDefined # in Bohr
-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"
$AMSBIN/dmpkf -n 1 user_grid.results/TAPE41 --toc
echo "End TOC of tape41"
# Use a text file to import the (arbitrary grid in Bohr)
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 $AMSBIN/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"
AMS_JOBNAME=generate_cube $AMSBIN/ams <<eor
Task SinglePoint
System
GeometryFile $SYSTEM
End
Engine Band
Restart
File methane.results/band.rkf
DensityPlot
vtkFile CUBE
End
Grid
Type Coarse
End
DensityPlot
rho(fit)
End
Basis
Type TZP
End
EndEngine
eor
echo ""
echo "Begin of cube files"
cat rho*.cube
echo "End of cube files"
AMS_JOBNAME=generate_cube_with_name $AMSBIN/ams <<eor
Task SinglePoint
System
GeometryFile $SYSTEM
End
Engine Band
Restart
File methane.results/band.rkf
DensityPlot
vtkFile densf.cube
End
Grid
Type Coarse
End
DensityPlot
rho(fit)
End
Basis
Type TZP
End
EndEngine
eor
echo ""
echo "Begin of named cube files"
cat densf*.cube
echo "End of named cube files"
# Use a completely user specified regular grid, now in angstrom
AMS_JOBNAME=user_grid_angstrom $AMSBIN/ams <<eor
Task SinglePoint
System
GeometryFile $SYSTEM
End
Engine Band
Restart
File methane.results/band.rkf
DensityPlot
End
Grid
UserDefined [Angstrom]
-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"
$AMSBIN/dmpkf -n 1 user_grid.results/TAPE41 --toc
echo "End TOC of tape41"