mirror of https://gitlab.com/QEF/q-e.git
106 lines
3.5 KiB
Bash
Executable File
106 lines
3.5 KiB
Bash
Executable File
#!/bin/bash
|
|
RED='\033[0;31m'
|
|
GREEN='\033[0;32m'
|
|
NC='\033[0m' # No Color
|
|
|
|
tol_ene=0.000001
|
|
tol_eig=0.001
|
|
tol_r2=0.00001
|
|
tol_a=0.0001
|
|
check=1
|
|
echo
|
|
echo " Testing the results ..."
|
|
echo " tolerances: "
|
|
printf " energy %10.7f Ry \n" $tol_ene
|
|
printf " R^2 %10.7f A^2 \n" $tol_r2
|
|
printf " self-hartree %10.7f Ry \n" $tol_ene
|
|
|
|
## CHECK PWSCF
|
|
a=`grep ! results/GaAs.scf.out | awk '{print $5}'`
|
|
a_ref=`grep ! reference/GaAs.scf.out | awk '{print $5}'`
|
|
err=`echo $a $a_ref | awk '{printf "%20.15f \n", sqrt(($1-$2)*($1-$2))}'`
|
|
if (( $(echo "$err > $tol_ene" |bc -l) )); then
|
|
echo -e "${RED} PWSCF WARNING: ${NC} Total energy does not match: $a $a_ref $err"
|
|
check=0
|
|
fi
|
|
if (( $check )); then echo -e " ${GREEN}PWSCF OK!${NC}"; fi
|
|
|
|
check=1
|
|
a=`grep high results/GaAs.scf.out | awk '{print $7}'`
|
|
a_ref=`grep high reference/GaAs.scf.out | awk '{print $7}'`
|
|
err=`echo $a $a_ref | awk '{printf "%20.15f \n", sqrt(($1-$2)*($1-$2))}'`
|
|
if (( $(echo "$err > $tol_eig" |bc -l) )); then
|
|
echo -e "${RED} PWNSCF WARNING: ${NC} VBM does not match: $a $a_ref $err"
|
|
check=0
|
|
fi
|
|
a=`grep high results/GaAs.scf.out | awk '{print $8}'`
|
|
a_ref=`grep high reference/GaAs.scf.out | awk '{print $8}'`
|
|
err=`echo $a $a_ref | awk '{printf "%20.15f \n", sqrt(($1-$2)*($1-$2))}'`
|
|
if (( $(echo "$err > $tol_eig" |bc -l) )); then
|
|
echo -e "${RED} PWNSCF WARNING: ${NC} CBM does not match: $a $a_ref $err"
|
|
check=0
|
|
fi
|
|
if (( $check )); then echo -e " ${GREEN}PWNSCF OK!${NC}"; fi
|
|
|
|
|
|
|
|
|
|
## CHECK W90 R^2
|
|
for ib in 1 2 3 ; do
|
|
check=1
|
|
if [ $ib = 1 ]; then nw=5;
|
|
elif [ $ib = 2 ]; then nw=5;
|
|
elif [ $ib = 3 ]; then nw=4
|
|
fi
|
|
for i in `seq 1 $nw`; do
|
|
a=`grep -A $i "Final State" results/wann_block$ib/wann.wout | tail -1| awk '{print $11}'`
|
|
a_ref=`grep -A $i "Final State" reference/wann_block$ib/wann.wout | tail -1 | awk '{print $11}'`
|
|
#echo $i $a $a_ref | awk '{print $1-1, $2, $3, $2-$3}'
|
|
iorb=`echo $i | awk '{print $1-1}'`
|
|
err=`echo $i $a $a_ref | awk '{printf "%20.15f \n", sqrt(($2-$3)*($2-$3))}'`
|
|
if (( $(echo "$err > $tol_r2" |bc -l) )); then
|
|
# echo "WARNING: R^2 does not match for orbital $iorb: $a $a_ref $err"
|
|
echo -e " ${RED}WANNIER BLOCK $ib WARNING: ${NC} R^2 does not match for orbital $iorb: $a $a_ref $err"
|
|
check=0
|
|
fi
|
|
done
|
|
if (( $check )); then echo -e " ${GREEN}WANNIER BLOCK $ib OK!${NC}"; fi
|
|
done
|
|
|
|
## CHECK SH kcw interface
|
|
|
|
check=1
|
|
for i in `seq 1 14`; do
|
|
a=`grep " SH " results/kc.w2ko | head -$i | tail -1 | awk '{print $4}'`
|
|
a_ref=`grep " SH " reference/kc.w2ko | head -$i | tail -1 | awk '{print $4}'`
|
|
iorb=$i
|
|
err=`echo $i $a $a_ref | awk '{printf "%20.15f \n", sqrt(($2-$3)*($2-$3))}'`
|
|
if (( $(echo "$err > $tol_ene" |bc -l) )); then
|
|
echo -e " ${RED}KCW WARNING: ${NC} Self-Hartree does not match for orbital $iorb: $a $a_ref $err"
|
|
check=0
|
|
fi
|
|
done
|
|
if (( $check )); then echo -e " ${GREEN}KCW OK!${NC}"; fi
|
|
|
|
echo
|
|
|
|
#check=1
|
|
#
|
|
#for i in `seq 1 8`; do
|
|
# grep "KI " results/GaAs.kcw-ham.out | head -$i | tail -1 > pp
|
|
# grep "KI " reference/GaAs.kcw-ham.out | head -$i | tail -1 >> pp
|
|
# for j in `seq 1 8`; do
|
|
# col=`echo $j+1 | bc`
|
|
# eig=`head -1 pp | awk -v col=$col '{print $col}'`
|
|
# eig_ref=`tail -1 pp | awk -v col=$col '{print $col}'`
|
|
# err=`echo $i $eig $eig_ref | awk '{printf "%20.15f \n", sqrt(($2-$3)*($2-$3))}'`
|
|
# if (( $(echo "$err > $tol_eig" |bc -l) )); then
|
|
# echo -e " ${RED}KC_HAM WARNING: ${NC}eig does not match ik=$i,v=$j: $eig $eig_ref $err"
|
|
# check=0
|
|
# fi
|
|
# done
|
|
#done
|
|
#if (( $check )); then echo -e " ${GREEN}KC_HAM OK!${NC}"; fi
|
|
#rm pp
|
|
#echo
|