mirror of https://gitlab.com/QEF/q-e.git
79 lines
2.5 KiB
Bash
Executable File
79 lines
2.5 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=0.001
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tol_a=0.001
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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 " alpha %10.7f \n" $tol_a
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## CHECK PWSCF
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a=`grep ! results/h2o.scf.out | awk '{print $5}'`
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a_ref=`grep ! reference/h2o.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 PWSCF Eig
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check=1
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a=`grep high results/h2o.scf.out | awk '{print $7}'`
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a_ref=`grep high reference/h2o.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} PWSCF WARNING: ${NC} e_HO 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/h2o.scf.out | awk '{print $8}'`
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a_ref=`grep high reference/h2o.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} e_LU 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 alpha parameters
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check=1
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for i in `seq 1 8`; do
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a=`grep relaxed results/h2o.kcw-screen.out | head -$i | tail -1| awk '{print $12}'`
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a_ref=`grep relaxed reference/h2o.kcw-screen.out | head -$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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grep "KI\[Full\]" results/h2o.kcw-ham.out > pp
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grep "KI\[Full\]" reference/h2o.kcw-ham.out >> pp
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#cat 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 for orbital $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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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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