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