Example: Grid key for plotting results

Download GridKey.run

#!/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"