#!/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"