testqk.sh

#!/bin/bash
# Written by Madu Manathunga 03/07/2019

# This script runs a series of test cases saved in tests folder and verifies the correctness of quick
# You should run from the quick home directory

#Set values for the variables
qhome=$PWD
tstdir=${qhome}/tests
qbasisdir=${qhome}/basis
qbindir=${qhome}/bin
qexe="quick.cuda"
export QUICK_BASIS=$qbasisdir

echo ""
echo "Running quick tests... This will take several minutes!"
echo ""

#Make sure tstdir is existing
if [ -d ${tstdir} ]; then
	cd $tstdir
else
	echo "${tstdir} not found. Aborting.."
	exit 
fi

if [ -d tstrun ]; then
	rm -f ./tstrun/*
else
	mkdir tstrun
fi

#Check if tstlst is located inside the tstdir
if [ -f tstlst ]; then
	#If the file exists, run tests
	total=$(cat tstlst |wc -l)
	a=1
	cd tstrun

	#Run energy tests
	for i in $(awk '{print $1}' ../tstlst| grep "ene")
	do
		echo "Running test ${a} of ${total}"
		cp ../${i}.in ./
		
		#This variable will keep the information of jobcard
		jobcard=$(head -1 ${i}.in)	
                if [[ ($jobcard == *"ENERGY"*) && ($jobcard == *"HF"*) ]]; then
                        echo "This is a RHF energy test..."
		elif [[ ($jobcard == *"ENERGY"*) && ($jobcard == *"BLYP"*) ]]; then
                        echo "This is a BLYP energy test..."
		elif [[ ($jobcard == *"ENERGY"*) && ($jobcard == *"B3LYP"*) ]]; then
                        echo "This is a B3LYP energy test..."
                elif [[ ($jobcard == *"ENERGY"*) && ($jobcard == *"MP2"*) ]];then
                        echo "This is a MP2 energy test..."
		fi

		#Run the test case
		${qbindir}/${qexe} ${i}.in >${i}.run.log	

		#Check the accuracy
		#For RHF and DFT,  just compare the total energy. For MP2 compare the mp2 energy. 
                if [[ ($jobcard == *"ENERGY"*) && ($jobcard == *"MP2"*) ]];then

                refval=$(grep "#MP2_ENERGY" ${i}.in |awk '{print $2}')
                newval=$(grep -A 20 "REACH CONVERGENCE AFTER" ${i}.out| grep "EMP2" | awk '{print $3}')
                echo "$refval  $newval"|awk '{
                        x=sqrt(($1-$2)^2); 
                        if(x>=0.00001) stat="failed"; else stat="passed"; 
                        print "MP2 energy: " $2 ", Reference value: " $1 ". Test " stat "."
                }'                         

		else 

		refval=$(grep "#TOTAL_ENERGY" ${i}.in |awk '{print $2}')
		newval=$(grep -A 8 "REACH CONVERGENCE AFTER" ${i}.out| grep "TOTAL" | awk '{print $4}')
		echo "$refval  $newval"|awk '{
			x=sqrt(($1-$2)^2); 
			if(x>=0.00001) stat="failed"; else stat="passed"; 
			print "Total energy: " $2 ", Reference value: " $1 ". Test " stat "."
		}'	

		fi

		echo ""
		a=$((a+1))
	done

	#Run gradient tests
	for i in $(awk '{print $1}' ../tstlst|grep "grad")
	do
		echo "Running test ${a} of ${total}"
		cp ../${i}.in ./
		
                #This variable will keep the information of jobcard
                jobcard=$(head -1 ${i}.in)      
                        if [[ ($jobcard == *"OPT"*) && ($jobcard == *"HF"*) ]]; then
                                echo "This is a RHF gradient test..."
                        fi      

                #Run the test case
                ${qbindir}/${qexe} ${i}.in >${i}.run.log
		
		#Check the accuracy of gradients of first step
		grep "#ref_grad" ${i}.in |awk '{print $2}'>refGrad.txt
		sed -n '/GEOMETRY FOR OPTIMIZATION STEP   1/,/GEOMETRY FOR OPTIMIZATION STEP   2/p' ${i}.out | sed -n '/NEW_GRAD/,/OPTIMZATION STATISTICS/p' |grep '[0-9]' |awk '{print $4}'>newGrad.txt
		paste refGrad.txt newGrad.txt >compGrad.txt
                awk '{
                        x=sqrt(($1-$2)^2); 
                        if(x>=0.00001) stat="failed"; else stat="passed"; 
                        print "Gradient: " $2 ", Reference value: " $1 ". Test " stat "."
                }' compGrad.txt
                echo ""
		
		#remove gradient info files
		rm refGrad.txt newGrad.txt compGrad.txt
		
		#Check the minimum energy
                refval=$(grep "#ref_min_ene" ${i}.in |awk '{print $2}')
                newval=$(grep "MINIMIZED ENERGY" ${i}.out| awk '{print $3}')
                echo "$refval  $newval"|awk '{
                        x=sqrt(($1-$2)^2); 
                        if(x>=0.00001) stat="failed"; else stat="passed"; 
                        print "Minimized energy: " $2 ", Reference value: " $1 ". Test " stat "."
                }'
                echo ""


                a=$((a+1))		

	done
		
	echo "All tests are done!"
	echo ""
	cd $qhome
else
	echo "File tstlst not found. Aborting.."
	exit 
fi