#! /bin/bash

if test -z "$MSXC"
then
  export MSXC=/home/mshpce3/msxc
fi

cat << eor > AMSinput11.txt
Task SinglePoint
System
    -> ATOMS
  Charge -2
End
Properties
  Gradients Yes
End
Engine ADF
  Title MSXC Version 2021-04-08_18:32
  Unrestricted Yes
  SpinPolarization 10
`cat $MSXC/basis/tzp`
`cat $MSXC/xc/opbe`
`cat $MSXC/2020/scf_normal`
`cat $MSXC/2020/zora_scalar`
EndEngine
eor

cat << eor > AMSinput1.txt
Task SinglePoint
System
    -> ATOMS
  Charge -2
End
Properties
  Gradients Yes
End
EngineRestart quildjob.1.t21
Engine ADF
  Title MSXC Version 2021-04-08_18:32
  Unrestricted Yes
  SpinPolarization 0
`cat $MSXC/basis/tzp`
`cat $MSXC/xc/opbe`
`cat $MSXC/2020/scf_normal`
`cat $MSXC/2020/zora_scalar`
   restart
     spinflip 3
   end
EndEngine
eor

export EXECUTABLE=$AMSBIN/quild.exe

$MSXC/2021/quild << eor
Title This is a test


Geometry
End
Quild
 mxgeo 150
End

Atoms
H              47.79341015   73.48671718   86.60468033
C              48.66041015   72.91771718   86.93968033
Fe             50.87300000   74.35200000   89.06800000
Fe             52.81837844   73.49950603   90.74167606
C              54.83996221   74.53140891   93.25445801
H              55.11996221   73.48740891   93.39545801
H              55.63196221   75.22540891   93.53545801
S              54.43196221   74.97540891   91.45445801
S              50.68588543   74.11197416   91.34777537
S              52.84480939   73.29842497   88.52767842
C              49.15719679   77.13127348   88.57179955
H              48.56319679   76.22127348   88.65979955
S              48.98441015   73.10571718   88.65568033
H              49.56241015   73.28371718   86.44968033
C              55.22610256   71.20689019   91.13810800
H              55.55010256   72.02389019   91.78310800
H              55.35310256   70.23989019   91.62510800
S              53.44910256   71.29589019   90.93210800
H              49.12119679   77.69027348   89.50679955
S              50.86019679   76.50827348   88.26779955
H              54.37202689   74.46516505   94.22556474
H              56.11093353   71.24759508   90.52019436
H              48.44084816   77.78152844   88.09178588
H              48.39804707   72.09701038   86.28852293
End

QUILD
  Description 1 AMS
INLINE AMSinput11.txt
  SubEnd
  Description 2 AMS
INLINE AMSinput1.txt
  SubEnd
 Interactions
   Spinflip Region 1 AllUp 1 SpinFlip 2
 Subend
END

eor