1#!/bin/sh 2# 3# This is the script for generating files for a specific Dalton test job. 4# 5# For the .check file ksh or bash is preferred, otherwise use sh 6# (and hope it is not the old Bourne shell, which will not work) 7# 8if [ -x /bin/ksh ]; then 9 CHECK_SHELL='#!/bin/ksh' 10elif [ -x /bin/bash ]; then 11 CHECK_SHELL='#!/bin/bash' 12else 13 CHECK_SHELL='#!/bin/sh' 14fi 15 16####################################################################### 17# TEST DESCRIPTION 18####################################################################### 19cat > dipgra_relax2.info <<%EOF% 20 dipgra_relax2 21 ------------- 22 Molecule: H2O in C1 23 Wave Function: CCSD 24 Test Purpose: orbital-relaxed dipole derivatives 25%EOF% 26 27####################################################################### 28# INTEGRAL INPUT 29####################################################################### 30cat > dipgra_relax2.mol <<%EOF% 31BASIS 32STO-3G 33H2O , C2v symmetry 34stretched geometry 35 2 0 X Y 1.00D-15 36 8.0 1 2 2 1 370 0.0000000000000000 0.0000000000000000 -0.13594222000 38 1.0 2 1 1 39H 0.0000000000000000 1.4476145000000000 1.07875057000 40H 0.0000000000000000 -1.4476145000000000 1.07875057000 41%EOF% 42 43####################################################################### 44# DALTON INPUT 45####################################################################### 46cat > dipgra_relax2.dal <<%EOF% 47**DALTON 48!.DIRECT 49.RUN WAVE FUNCTIONS 50**INTEGRAL 51.DIPLEN 52.ANGMOM 53.THETA 54.DIPGRA 55.QUAGRA 56.DEROVL 57.DERHAM 58**WAVE FUNCTIONS 59.CC 60*ORBITALS 61.NOSUPSYM 62*SCF INPUT 63.THRESH 64 1.0d-10 65*CC INPUT 66.CCSD 67.PRINT 68 5 69.THRLEQ 70 1.0d-12 71.THRENR 72 1.0d-12 73*CCFOP 74.DIPMOM 75*CCLR 76.OLD_LR 77!.ASYMSD 78.RELAXED 79.OPERATOR 80XDIPLEN 1DHAM001 81XDIPLEN 1DHAM002 82XDIPLEN 1DHAM003 83XDIPLEN 1DHAM004 84XDIPLEN 1DHAM005 85XDIPLEN 1DHAM006 86XDIPLEN 1DHAM007 87XDIPLEN 1DHAM008 88XDIPLEN 1DHAM009 89YDIPLEN 1DHAM001 90YDIPLEN 1DHAM002 91YDIPLEN 1DHAM003 92YDIPLEN 1DHAM004 93YDIPLEN 1DHAM005 94YDIPLEN 1DHAM006 95YDIPLEN 1DHAM007 96YDIPLEN 1DHAM008 97YDIPLEN 1DHAM009 98ZDIPLEN 1DHAM001 99ZDIPLEN 1DHAM002 100ZDIPLEN 1DHAM003 101ZDIPLEN 1DHAM004 102ZDIPLEN 1DHAM005 103ZDIPLEN 1DHAM006 104ZDIPLEN 1DHAM007 105ZDIPLEN 1DHAM008 106ZDIPLEN 1DHAM009 107**END OF DALTON 108%EOF% 109 110############################################################ 111 112 113 114############################################################ 115 116 117####################################################################### 118# CHECK SCRIPT 119####################################################################### 120echo $CHECK_SHELL >dipgra_relax2.check 121cat >>dipgra_relax2.check <<'%EOF%' 122log=$1 123 124if [ `uname` = Linux ]; then 125 GREP="egrep -a" 126else 127 GREP="egrep" 128fi 129 130# SCF, MP2 and CCSD energies: 131CRIT1=`$GREP "Total SCF energy: * -74.96565699" $log | wc -l` 132CRIT2=`$GREP "Total MP2 energy: * -75.00556505" $log | wc -l` 133CRIT3=`$GREP "Total CCSD energy: * -75.02150754" $log | wc -l` 134TEST[1]=`expr $CRIT1 \+ $CRIT2 \+ $CRIT3` 135CTRL[1]=6 136ERROR[1]="ENERGIES NOT CORRECT" 137 138 139# SCF relaxed polarizabilities & dipole gradients: 140CRIT1=`$GREP "<<XDIPLEN ,1DHAM001>>\( ..000000\) = ( -|-0)\.5487907" $log | wc -l` 141CRIT2=`$GREP "<<XDIPLEN ,1DHAM004>>\( ..000000\) = ( |0)\.2743954" $log | wc -l` 142CRIT3=`$GREP "<<XDIPLEN ,1DHAM007>>\( ..000000\) = ( |0)\.2743954" $log | wc -l` 143CRIT4=`$GREP "<<YDIPLEN ,1DHAM002>>\( ..000000\) = ( -|-0)\.0229924" $log | wc -l` 144CRIT5=`$GREP "<<YDIPLEN ,1DHAM005>>\( ..000000\) = ( |0)\.0114962" $log | wc -l` 145CRIT6=`$GREP "<<YDIPLEN ,1DHAM006>>\( ..000000\) = ( -|-0)\.2205986" $log | wc -l` 146CRIT7=`$GREP "<<YDIPLEN ,1DHAM008>>\( ..000000\) = ( |0)\.0114962" $log | wc -l` 147CRIT8=`$GREP "<<YDIPLEN ,1DHAM009>>\( ..000000\) = ( |0)\.2205986" $log | wc -l` 148CRIT9=`$GREP "<<ZDIPLEN ,1DHAM003>>\( ..000000\) = ( |0)\.0882858" $log | wc -l` 149TEST[2]=`expr $CRIT1 \+ $CRIT2 \+ $CRIT3 \+ $CRIT4 \+ $CRIT5 \+ \ 150 $CRIT6 \+ $CRIT7 \+ $CRIT8 \+ $CRIT9` 151CTRL[2]=9 152ERROR[2]="SCF DIPOLE GRADIENTS NOT CORRECT" 153 154# CCSD relaxed polarizabilities & dipole gradients: 155CRIT1=`$GREP "<<XDIPLEN ,1DHAM001>>\( ..000000\) = ( |0)\.5054997" $log | wc -l` 156CRIT2=`$GREP "<<XDIPLEN ,1DHAM004>>\( ..000000\) = ( -|-0)\.2527498" $log | wc -l` 157CRIT3=`$GREP "<<XDIPLEN ,1DHAM007>>\( ..000000\) = ( -|-0)\.2527498" $log | wc -l` 158CRIT4=`$GREP "<<YDIPLEN ,1DHAM002>>\( ..000000\) = ( -|-0)\.0845445" $log | wc -l` 159CRIT5=`$GREP "<<YDIPLEN ,1DHAM005>>\( ..000000\) = ( |0)\.0422722" $log | wc -l` 160CRIT6=`$GREP "<<YDIPLEN ,1DHAM006>>\( ..000000\) = ( |0)\.2475529" $log | wc -l` 161CRIT7=`$GREP "<<YDIPLEN ,1DHAM008>>\( ..000000\) = ( |0)\.0422722" $log | wc -l` 162CRIT8=`$GREP "<<YDIPLEN ,1DHAM009>>\( ..000000\) = ( -|-0)\.2475529" $log | wc -l` 163CRIT9=`$GREP "<<ZDIPLEN ,1DHAM003>>\( ..000000\) = ( -|-0)\.1750830" $log | wc -l` 164TEST[3]=`expr $CRIT1 \+ $CRIT2 \+ $CRIT3 \+ $CRIT4 \+ $CRIT5 \+ \ 165 $CRIT6 \+ $CRIT7 \+ $CRIT8 \+ $CRIT9` 166CTRL[3]=9 167ERROR[3]="CCSD DIPOLE GRADIENTS NOT CORRECT" 168 169PASSED=1 170for i in 1 2 3 171do 172 if [ ${TEST[i]} -ne ${CTRL[i]} ]; then 173 echo "${ERROR[i]} ( test = ${TEST[i]}; control = ${CTRL[i]} ); " 174 PASSED=0 175 fi 176done 177 178if [ $PASSED -eq 1 ] 179then 180 echo TEST ENDED PROPERLY 181 exit 0 182else 183 echo THERE IS A PROBLEM 184 exit 1 185fi 186 187%EOF% 188chmod +x dipgra_relax2.check 189####################################################################### 190