mirror of https://gitlab.com/QEF/q-e.git
110 lines
3.9 KiB
Bash
Executable File
110 lines
3.9 KiB
Bash
Executable File
#!/bin/bash
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RED='\033[0;31m'
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GREEN='\033[0;32m'
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NC='\033[0m' # No Color
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tol_ene=0.000001
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tol_eig=0.003
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tol_r2=0.00002
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tol_a=0.003
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check=1
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echo
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echo " Testing the results ..."
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echo " tolerances: "
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printf " energy %10.7f Ry \n" $tol_ene
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printf " eigval %10.7f eV \n" $tol_eig
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printf " R^2 %10.7f A^2 \n" $tol_r2
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printf " alpha %10.7f \n" $tol_a
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## CHECK PWSCF
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a=`grep ! results/Si.scf.out | awk '{print $5}'`
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a_ref=`grep ! reference/Si.scf.out | awk '{print $5}'`
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err=`echo $a $a_ref | awk '{printf "%20.15f \n", sqrt(($1-$2)*($1-$2))}'`
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if (( $(echo "$err > $tol_ene" |bc -l) )); then
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echo -e "${RED} PWSCF WARNING: ${NC} Total energy does not match: $a $a_ref $err"
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check=0
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fi
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if (( $check )); then echo -e " ${GREEN}PWSCF OK!${NC}"; fi
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check=1
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a=`grep high results/Si.scf.out | awk '{print $7}'`
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a_ref=`grep high reference/Si.scf.out | awk '{print $7}'`
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err=`echo $a $a_ref | awk '{printf "%20.15f \n", sqrt(($1-$2)*($1-$2))}'`
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if (( $(echo "$err > $tol_eig" |bc -l) )); then
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echo -e "${RED} PWNSCF WARNING: ${NC} VBM does not match: $a $a_ref $err"
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check=0
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fi
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a=`grep high results/Si.scf.out | awk '{print $8}'`
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a_ref=`grep high reference/Si.scf.out | awk '{print $8}'`
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err=`echo $a $a_ref | awk '{printf "%20.15f \n", sqrt(($1-$2)*($1-$2))}'`
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if (( $(echo "$err > $tol_eig" |bc -l) )); then
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echo -e "${RED} PWNSCF WARNING: ${NC} CBM does not match: $a $a_ref $err"
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check=0
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fi
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if (( $check )); then echo -e " ${GREEN}PWNSCF OK!${NC}"; fi
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check=1
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## CHECK W90 R^2
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## OCC
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for i in `seq 2 5`; do
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a=`grep -A 4 "Final State" results/wann_occ/Si.wout | head -$i | tail -1| awk '{print $11}'`
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a_ref=`grep -A 4 "Final State" reference/wann_occ/Si.wout | head -$i | tail -1 | awk '{print $11}'`
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#echo $i $a $a_ref | awk '{print $1-1, $2, $3, $2-$3}'
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iorb=`echo $i | awk '{print $1-1}'`
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err=`echo $i $a $a_ref | awk '{printf "%20.15f \n", sqrt(($2-$3)*($2-$3))}'`
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if (( $(echo "$err > $tol_r2" |bc -l) )); then
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# echo "WARNING: R^2 does not match for orbital $iorb: $a $a_ref $err"
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echo -e "${RED} W90 WARNING: ${NC} R^2 does not match for orbital $iorb: $a $a_ref $err"
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check=0
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fi
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done
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## EMP
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for i in `seq 2 5`; do
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a=`grep -A 4 "Final State" results/wann_emp/Si_emp.wout | head -$i | tail -1| awk '{print $11}'`
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a_ref=`grep -A 4 "Final State" reference/wann_emp/Si_emp.wout | head -$i | tail -1 | awk '{print $11}'`
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#echo $i $a $a_ref | awk '{print $1-1+4, $2, $3, $2-$3}'
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iorb=`echo $i | awk '{print $1-1+4}'`
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err=`echo $i $a $a_ref | awk '{printf "%20.15f \n", sqrt(($2-$3)*($2-$3))}'`
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if (( $(echo "$err > $tol_r2" |bc -l) )); then
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echo -e "${RED} W90 WARNING: ${NC} R^2 does not match for orbital $iorb: $a $a_ref $err"
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check=0
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fi
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done
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if (( $check )); then echo -e " ${GREEN}WANNIER OK!${NC}"; fi
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## CHECK alpha parameters
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check=1
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for i in `seq 1 16`; do
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a=`grep relaxed results/Si.kcw-screen.out | head -$i | tail -1| awk '{print $12}'`
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a_ref=`grep relaxed reference/Si.kcw-screen.out | head -$i | tail -1 | awk '{print $12}'`
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err=`echo $i $a $a_ref | awk '{printf "%20.15f \n", sqrt(($2-$3)*($2-$3))}'`
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if (( $(echo "$err > $tol_a" |bc -l) )); then
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echo -e " ${RED}KC_SCREEN WARNING: ${NC}alpha does not match for orbital $i: $a $a_ref $err"
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check=0
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fi
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done
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if (( $check )); then echo -e " ${GREEN}KC_SCREEN OK!${NC}"; fi
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check=1
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for i in `seq 1 16`; do
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grep "KI " results/Si.kcw-ham.out | head -$i | tail -1 > pp
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grep "KI " reference/Si.kcw-ham.out | head -$i | tail -1 >> pp
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for j in `seq 1 8`; do
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col=`echo $j+1 | bc`
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eig=`head -1 pp | awk -v col=$col '{print $col}'`
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eig_ref=`tail -1 pp | awk -v col=$col '{print $col}'`
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err=`echo $i $eig $eig_ref | awk '{printf "%20.15f \n", sqrt(($2-$3)*($2-$3))}'`
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if (( $(echo "$err > $tol_eig" |bc -l) )); then
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echo -e " ${RED}KC_HAM WARNING: ${NC}eig does not match ik=$i,v=$j: $eig $eig_ref $err"
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check=0
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fi
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done
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done
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if (( $check )); then echo -e " ${GREEN}KC_HAM OK!${NC}"; fi
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rm pp
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echo
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