#! /bin/sh

# This example consists of several atomic energy calculations:

# - Formation energy of the H-atom w.r.t. spherical atom
# - Formation energy of the H-atom w.r.t. spherical atom
# - Spin polarization energy of the H-atom w.r.t. spherical atom
# - Spin polarization (relativistic) energy of the H-atom w.r.t. spherical atom
# - Spin polarization energy of the H-atom w.r.t. spin unrestricted atom
# - Spin polarization (relativistic) energy of the H-atom w.r.t. spin
#   unrestricted atom

# XYZ file of H atom with large 2 lattice
cat << eor > H.xyz
1

H 0.0 0.0 0.0
VEC1 10.583544212 0.0          0.0
VEC2 0.0          10.583544212 0.0
eor


$ADFBIN/ams <<eor

Task SinglePoint 

System
   GeometryFile H.xyz
End

Engine Band 
   Title Formation energy of the H-atom w.r.t. spherical atom

   Print AtomicChargesDetails

   Kspace 
      Symmetric KInteg=5
   End
   Integration
      Accint 5.0
   End

   Convergence
      Criterion 1E-6
   End

   AtomType H
      Dirac H
        1  0
      VALENCE
         1S 1
      End
      
      BasisFunctions
         1S   1.58
         2P   1.0
      End
      
      FitFunctions
      End
   End
EndEngine
eor

rm -r ams.results

$ADFBIN/ams <<eor

Task SinglePoint 

System
   GeometryFile H.xyz
End

Engine Band 
   Title Spin polarization energy of the H-atom w.r.t. spherical atom

   Print AtomicChargesDetails

   Kspace 
      Symmetric KInteg=5
   End
   Integration
      Accint 5.0
   End

   Convergence
      Criterion 1E-6
   End

   Unrestricted

   AtomType H
      Dirac H
        1  0
      VALENCE
         1S 1
      End
      
      BasisFunctions
         1S   1.58
         2P   1.0
      End
      
      FitFunctions
      End
   End
EndEngine
eor

rm -r ams.results


$ADFBIN/ams <<eor

Task SinglePoint 

System
   GeometryFile H.xyz
End

Engine Band 
   Title Spin polarization (relativistic) energy of the H-atom w.r.t. spherical atom

   Print AtomicChargesDetails

   Kspace 
      Symmetric KInteg=5
   End
   Integration
      Accint 5.0
   End

   Convergence
      Criterion 1E-6
   End

   Unrestricted

   Relativity
      Level Scalar
   End 

   AtomType H
      Dirac H
        1  0
      VALENCE
         1S 1
      End
      
      BasisFunctions
         1S   1.58
         2P   1.0
      End
      
      FitFunctions
      End
   End
EndEngine
eor

rm -r ams.results


$ADFBIN/ams <<eor

Task SinglePoint 

System
   GeometryFile H.xyz
End

Engine Band
   Title Spin polarization energy of the H-atom w.r.t. spin unrestricted atom

   Print AtomicChargesDetails

   Kspace 
      Symmetric KInteg=5
   End
   Integration
      Accint 5.0
   End

   Convergence
      Criterion 1E-6
   End

   Unrestricted
   UnrestrictedReference

   AtomType H
      Dirac H
        1  0
      VALENCE
         1S 1
      End
      
      BasisFunctions
         1S   1.58
         2P   1.0
      End
      
      FitFunctions
      End
   End
EndEngine
eor

rm -r ams.results


$ADFBIN/ams <<eor

Task SinglePoint 

System
   GeometryFile H.xyz
End

Engine Band
   Title Spin polarization (relativistic) energy of the H-atom w.r.t. spin unrestricted atom

   Print AtomicChargesDetails

   Kspace 
      Symmetric KInteg=5
   End
   Integration
      Accint 5.0
   End

   Convergence
      Criterion 1E-6
   End

   UnrestrictedReference
   Unrestricted

   Relativity
      Level Scalar
   End

   AtomType H
      Dirac H
        1  0
      VALENCE
         1S 1
      End
      
      BasisFunctions
         1S   1.58
         2P   1.0
      End
      
      FitFunctions
      End
   End
EndEngine
eor