#! /bin/sh

# just to make sure that the properties are non zero at the first integration point
extend="-4.0"

export AMS_JOBNAME=Methane 

$AMSBIN/ams << eor

Task SinglePoint

System
    Atoms
      C       0.000000000000       0.000000000000       0.000000000000
      H       0.863426938600       0.544775641100       0.352297349600
      H      -0.335313871500       0.422758012300      -0.935542767900
      H       0.264056533600      -1.036774276000      -0.147557605600
      H      -0.792169600700       0.069240623010       0.730803023900
    End
End

Engine DFTB
    ResourcesDir Demo
    Model DFTB0
EndEngine

eor

# cd Methane.results

$AMSBIN/nao << eor

Filename $AMS_JOBNAME.results/dftb.rkf

Grid
  Type Coarse
  ExtendX $extend
  ExtendY $extend
  ExtendZ $extend
end

Fields
  rho
  rho(deformation)
  tau(valence)
  rho(deformation/fit)
  v(coulomb/atoms)
  v(coulomb/deformation)
  v(coulomb)
End

eor

echo ""
echo "Begin TOC of tape41 (Methane/props)"
$AMSBIN/pkf TAPE41
echo "End TOC of tape41 (Methane/props)"

rm TAPE41

# orbital plotting

$AMSBIN/nao << eor

Filename $AMS_JOBNAME.results/dftb.rkf

Grid
  Type Coarse
  ExtendX $extend
  ExtendY $extend
  ExtendZ $extend
end

Fields
  Orbitals 1
End

eor

echo ""
echo "Begin TOC of tape41 (Methane/orbitals)"
$AMSBIN/pkf TAPE41
echo "End TOC of tape41 (Methane/orbitals)"

rm TAPE41

# export to cube format

$AMSBIN/nao << eor

Filename $AMS_JOBNAME.results/dftb.rkf
ResultFilename CUBE

Grid
  Type Coarse
  ExtendX $extend
  ExtendY $extend
  ExtendZ $extend
end

Fields
  rho
  rho(deformation)
  tau(valence)
  rho(deformation/fit)
  v(coulomb/atoms)
  v(coulomb/deformation)
  v(coulomb)
End

eor

echo ""
echo "Begin of cube file v(coulomb)"
head -n 12 v\(coulomb\).cube
echo "End of cube file v(coulomb)"

rm *.cube



# export single field on a .cube file

$AMSBIN/nao << eor

Filename $AMS_JOBNAME.results/dftb.rkf
ResultFilename CUBE

Grid
  Type Coarse
  ExtendX $extend
  ExtendY $extend
  ExtendZ $extend
end

Fields
  rho
End

eor

echo ""
echo "Begin of cube file"
head -n 12 rho.cube
echo "End of cube file"

rm rho.cube

# the order appears to be random
export NSCM=1

$AMSBIN/nao << eor

Filename $AMS_JOBNAME.results/dftb.rkf

Grid
  Type Coarse
end

AIMCriticalPoints
  gridSpacing 0.2
End

eor

echo "kf file with QTAIM"

$AMSBIN/pkf $AMS_JOBNAME.results/dftb.rkf


# cd ..


echo "same test on periodic chain"

export AMS_JOBNAME=MethaneChain

$AMSBIN/ams << eor

Task SinglePoint

System
    Atoms [Angstrom]
        C 0.0 0.0 0.0
        H 1.079999998  0 0
        H -0.35604780   0                 1.019622459440336
        H -0.35604780   0.8830189521445  -0.50981122972017
        H -0.35604780  -0.8830189521445  -0.50981122972017
    End
    Lattice
        2.5 0.0 0.0
    End
End

Engine DFTB
   ResourcesDir Demo
   Model DFTB0
   UseSymmetry yes
   KSpace
     Type Symmetric
     Symmetric KInteg=3
   End
   Periodic
       BandStructure enabled=yes automatic=yes
   End
EndEngine

eor

# cd MethaneChain.results

$AMSBIN/nao << eor

Filename $AMS_JOBNAME.results/dftb.rkf

Grid
  Type Coarse
  ExtendX $extend
  ExtendY $extend
  ExtendZ $extend
end

Fields
  rho
  rho(deformation)
  tau(valence)
  rho(deformation/fit)
  v(coulomb/atoms)
  v(coulomb/deformation)
  v(coulomb)
End

eor

echo "Begin TOC of tape41 (MethaneChain/props)"
$AMSBIN/pkf TAPE41
echo "End TOC of tape41 (MethaneChain/props)"

rm TAPE41

$AMSBIN/nao << eor

Filename $AMS_JOBNAME.results/dftb.rkf

Grid
  Type Coarse
  ExtendX $extend
  ExtendY $extend
  ExtendZ $extend
end

Fields
 Orbital band=1 kun=3
End

eor

echo "Begin TOC of tape41 (MethaneChain/orbitals)"
$AMSBIN/pkf TAPE41
echo "End TOC of tape41 (MethaneChain/orbitals)"

rm TAPE41

# the order appears to be random
export NSCM=1

$AMSBIN/nao << eor

Filename $AMS_JOBNAME.results/dftb.rkf

Grid
  Type Coarse
end

AIMCriticalPoints
End

eor

echo "kf file with periodic QTAIM"
$AMSBIN/pkf $AMS_JOBNAME.results/dftb.rkf


cat << eor > coords.txt
1.0 0.0 0.0
0.2 0.4 0.0
eor

$AMSBIN/nao << eor

Filename $AMS_JOBNAME.results/dftb.rkf
ResultFilename result.txt

Grid
  Filename coords.txt
end

Fields
  v(coulomb)
End

eor

echo "Begin of result"
cat result.txt
echo "End of result"

echo "test on periodic chain with the gamma only method"

export AMS_JOBNAME=MethaneChainGamma

$AMSBIN/ams << eor

Task SinglePoint

System
    Atoms [Angstrom]
        C 0.0 0.0 0.0
        H 1.079999998  0 0
        H -0.35604780   0                 1.019622459440336
        H -0.35604780   0.8830189521445  -0.50981122972017
        H -0.35604780  -0.8830189521445  -0.50981122972017
    End

    Lattice
        2.5 0.0 0.0
    End
End

Engine DFTB
   ResourcesDir Demo
   Model DFTB0
   KSpace Quality=GammaOnly
EndEngine

eor

# cd MethaneChainGamma.results

$AMSBIN/nao << eor

Filename $AMS_JOBNAME.results/dftb.rkf

Grid
  Type Coarse
  ExtendX $extend
  ExtendY $extend
  ExtendZ $extend
end

Fields
  rho
  rho(deformation)
  tau(valence)
  rho(deformation/fit)
  v(coulomb/atoms)
  v(coulomb/deformation)
  v(coulomb)
End

eor

echo ""
echo "Begin TOC of tape41 (MethaneChainGamma/props)"
$AMSBIN/pkf TAPE41
echo "End TOC of tape41 (MethaneChainGamma/props)"

rm TAPE41

# ------------- test with absolute path for AIM, which writes to the file ------------------------

export AMS_JOBNAME=Methane.again

$AMSBIN/ams << eor

Task SinglePoint

System
    Atoms
      C       0.000000000000       0.000000000000       0.000000000000
      H       0.863426938600       0.544775641100       0.352297349600
      H      -0.335313871500       0.422758012300      -0.935542767900
      H       0.264056533600      -1.036774276000      -0.147557605600
      H      -0.792169600700       0.069240623010       0.730803023900
    End
End

Engine DFTB
    ResourcesDir Demo
    Model DFTB0
EndEngine

eor

# the order appears to be random
export NSCM=1

base=$PWD
if test "$OS" = "Windows_NT"; then 
 # ignore Windows line endings
 base=`pwd -W`
fi


$AMSBIN/nao << eor

Filename $base/$AMS_JOBNAME.results/dftb.rkf

Grid
  Type Coarse
end

AIMCriticalPoints
  gridSpacing 0.2
End

eor

echo "kf file with QTAIM"

$AMSBIN/pkf $AMS_JOBNAME.results/dftb.rkf