#!/bin/sh

intera1=1
intera2=5

intraa1=5
intraa2=6

report=adf.report

echo "We compare for two weakly coupled systems an inter and intra bond length" > $report
echo "using several methods" >> $report
echo "" >> $report
echo "method    d-inter   d-intra" >> $report

bas=TZP

system=AmmoniaN2

export AMS_JOBNAME=$system.lda

rm -rf $AMS_JOBNAME.results

$AMSBIN/ams<<EOF

Task GeometryOptimization

GeometryOptimization 
    Convergence Gradients=1e-5
end

System
  Atoms
    N      -1.57871800      -0.04661100       0.00000000 region=one
    H      -2.15862100       0.13639600      -0.80956500 region=one
    H      -2.15862100       0.13639600       0.80956500 region=one
    H      -0.84947100       0.65819300       0.00000000 region=one
    N       1.57871800       0.04661100       0.00000000 region=two
    N       1.03629999      -1.31580113      -0.10254699 region=two
  End
  GuessBonds True
end


Engine adf
   Basis Type=$bas
EndEngine


EOF

dInter=`$AMSBIN/amsreport $AMS_JOBNAME.results/adf.rkf -r distance#$intera1#$intera2`
dIntra=`$AMSBIN/amsreport $AMS_JOBNAME.results/adf.rkf -r distance#$intraa1#$intraa2`

echo "lda    $dInter $dIntra" >> $report



export AMS_JOBNAME=$system.gga

rm -rf $AMS_JOBNAME.results

$AMSBIN/ams<<EOF

Task GeometryOptimization

GeometryOptimization 
    Convergence Gradients=1e-5
end

LoadSystem
  File $system.lda.results/adf.rkf
End


Engine adf
   xc gga=pbe       
   Basis Type=$bas
EndEngine


EOF

dInter=`$AMSBIN/amsreport $AMS_JOBNAME.results/adf.rkf -r distance#$intera1#$intera2`
dIntra=`$AMSBIN/amsreport $AMS_JOBNAME.results/adf.rkf -r distance#$intraa1#$intraa2`

echo "gga    $dInter $dIntra" >> $report



export AMS_JOBNAME=$system.hybrid

rm -rf $AMS_JOBNAME.results

$AMSBIN/ams<<EOF

Task GeometryOptimization

GeometryOptimization 
    Convergence Gradients=1e-5
end

LoadSystem
  File $system.lda.results/adf.rkf
End

Engine Hybrid
    Energy
        Term Factor=1.0   Region=*    EngineID=adf-lda
        Term Factor=-1.0  Region=one  EngineID=adf-lda
        Term Factor=1.0   Region=one  EngineID=adf-gga
        Term Factor=-1.0  Region=two  EngineID=adf-lda
        Term Factor=1.0   Region=two  EngineID=adf-gga
    End
        
    Engine adf adf-lda
        Basis Type=$bas
    EndEngine

    Engine adf adf-gga
       xc gga=pbe       
        Basis Type=$bas
    EndEngine

 EndEngine

EOF

dInter=`$AMSBIN/amsreport $AMS_JOBNAME.results/hybrid.rkf -r distance#$intera1#$intera2`
dIntra=`$AMSBIN/amsreport $AMS_JOBNAME.results/hybrid.rkf -r distance#$intraa1#$intraa2`

echo "hybrid $dInter $dIntra" >> $report

echo "start of report"
cat $report
echo "end of report"