File: test_brh.sh

package info (click to toggle)
ergo 3.5-1
  • links: PTS, VCS
  • area: main
  • in suites: buster, stretch
  • size: 17,044 kB
  • ctags: 6,813
  • sloc: cpp: 91,488; ansic: 15,728; sh: 6,416; makefile: 1,287; yacc: 123; lex: 108
file content (141 lines) | stat: -rwxr-xr-x 2,566 bytes parent folder | download
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
#!/bin/sh

currtestdirname=tmpdir_test_brh

if test "$top_builddir" = ""; then
    top_builddir=..
fi
if test "$top_srcdir" = ""; then
    top_srcdir=..
fi

. "$top_srcdir"/test/functions

# Run each test in a separate directory, to allow "make check -j" to work properly.
currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir
rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname
ln -s "$top_builddir_pwd"/source/ergo ./ergo

if test `./ergo -e precision` = 'single'; then
    echo SKIPPED
    exit 0
fi

errorfilename=ergoscf.out.error.brh

echo

echo Testing BrH, HF/STO-3G
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline Angstrom
Br   0.0000    0.0000    0.0000
H    0.6731   -0.2281   -1.2649
EOF
basis = "STO-3G"
run "HF"
EOINPUT
if 
check_final_energy -2545.2272426 1e-6 ; 
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi

echo Testing BrH, HF/STO-3G, with use_6_d_functions
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline Angstrom
Br   0.0000    0.0000    0.0000
H    0.6731   -0.2281   -1.2649
EOF
basis = "STO-3G"
use_6_d_functions = 1
run "HF"
EOINPUT
if 
check_final_energy -2546.0959772 1e-6 ; 
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi

echo Testing BrH, HF/3-21G
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline Angstrom
Br   0.0000    0.0000    0.0000
H    0.6731   -0.2281   -1.2649
EOF
basis = "3-21G"
run "HF"
EOINPUT
if 
check_final_energy -2560.6153595 1e-5 ; 
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi

echo Testing BrH, HF/3-21G, with use_6_d_functions
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline Angstrom
Br   0.0000    0.0000    0.0000
H    0.6731   -0.2281   -1.2649
EOF
basis = "3-21G"
use_6_d_functions = 1
run "HF"
EOINPUT
if 
check_final_energy -2560.6206445 1e-5 ; 
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi

echo Testing BrH, HF/6-311G**
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline Angstrom
Br   0.0000    0.0000    0.0000
H    0.6731   -0.2281   -1.2649
EOF
basis = "6-311Gss"
run "HF"
EOINPUT
if 
check_final_energy -2572.9546129 1e-7 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi


cd ..
rm -r $currtestdirname

echo
echo BrH \(Hydrogen bromide\) tests completed successfully!
echo