#!/bin/bash

myreport () {
  mX=`$AMSBIN/amsreport $AMS_JOBNAME.results -k "Properties%Value(2)#6.3f" | awk '{print $1}'`
  mY=`$AMSBIN/amsreport $AMS_JOBNAME.results -k "Properties%Value(2)#6.3f" | awk '{print $2}'`
  mZ=`$AMSBIN/amsreport $AMS_JOBNAME.results -k "Properties%Value(2)#6.3f" | awk '{print $3}'`
  energy=`$AMSBIN/amsreport $AMS_JOBNAME.results -k "AMSResults%Energy#10.6f"`
  nCycles=`$AMSBIN/amsreport $AMS_JOBNAME.results -k "SCCLogger%nEntries"`
  printf "%20s %10s %10.3f %10.3f %10.3f %10s\n"  $BFieldComp $nCycles $mX $mY $mZ $energy
}

LC_NUMERIC=en_US.UTF-8

export NSCM=1

BField=1.0e-1

BFieldComp=bY

report=report.txt

echo "" > $report

echo "We run a H atom with three different directions of a finite B field" >> $report
echo "with the NonCollinear model." >> $report
echo "This way the magnetization vector m should align with the B field vector." >> $report

printf "\n%20s %10s %10s %10s %10s %10s\n" "BField" "nCycles" "mX" "mY" "mZ" "energy" >> $report

for BFieldComp in bX bY bZ
do

export AMS_JOBNAME=H.$BFieldComp

$AMSBIN/ams --delete-old-results <<eor

Task SinglePoint

System
  Atoms
    H 0 0 0
  End
End

Engine Band

  Relativity
    Level Spin-Orbit
  End

  xc
    SpinOrbitMagnetization NonCollinear
  End

  BField
    Unit a.u.
    $BFieldComp $BField
  End

  Print AtomicChargesDetails
EndEngine
eor

myreport >> $report

done

echo "begin report"
cat $report
echo "end report"