File: test_ci.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 (244 lines) | stat: -rwxr-xr-x 4,293 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
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
#!/bin/sh

currtestdirname=tmpdir_test_ci

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.ci

echo

echo Testing h2 FCI 6-31G**
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline
H     0.0   0.0   0.0
H     0.0   0.0   1.4
EOF
basis = "6-31Gss"
scf.force_unrestricted = 1
do_ci_after_scf = 1
run "HF"
EOINPUT
if 
check_final_ci_corr_energy -0.03387 1e-6 ; 
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi

echo Testing h2o FCI STO-3G
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline
O     0.0       0.0       0.0
H    -1.809     0.0       0.0
H     0.453549  1.751221  0.0
EOF
basis = "STO-3G"
scf.force_unrestricted = 1
do_ci_after_scf = 1
run "HF"
EOINPUT
if 
check_final_ci_energy -75.0124258 1e-7 ; 
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi

echo Testing h2o[+] FCI STO-3G
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline
O     0.0       0.0       0.0
H    -1.809     0.0       0.0
H     0.453549  1.751221  0.0
EOF
basis = "STO-3G"
scf.force_unrestricted = 1
charge = 1
spin_polarization = 1
do_ci_after_scf = 1
run "HF"
EOINPUT
if
check_final_ci_energy -74.6947713 1e-7 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi

echo Testing 2h2 FCI 6-31G
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline
H     0.1   0.2   0.3
H     0.3   0.1   1.4
H     2.2   1.1   0.2
H     2.1   1.2   1.5
EOF
basis = "6-31G"
scf.force_unrestricted = 1
do_ci_after_scf = 1
run "HF"
EOINPUT
if
check_final_ci_energy -2.1313212 1e-7 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if
check_dipole_ci x -0.0307588 1e-5 ;
then
echo Dipole X OK
else
echo ERROR in Dipole X
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if
check_dipole_ci y -0.016494 1e-5 ;
then
echo Dipole Y OK
else
echo ERROR in Dipole Y
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if
check_dipole_ci z -0.0020535 1e-5 ;
then
echo Dipole Z OK
else
echo ERROR in Dipole Z
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi

echo Testing 2h2 FCI 6-31G with electric field x
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline
H     0.1   0.2   0.3
H     0.3   0.1   1.4
H     2.2   1.1   0.2
H     2.1   1.2   1.5
EOF
basis = "6-31G"
scf.force_unrestricted = 1
scf.electric_field_x = -0.03
do_ci_after_scf = 1
run "HF"
EOINPUT
if
check_final_ci_energy -2.1307395 1e-7 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi

echo Testing 2h2 FCI 6-31G with electric field y
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline
H     0.1   0.2   0.3
H     0.3   0.1   1.4
H     2.2   1.1   0.2
H     2.1   1.2   1.5
EOF
basis = "6-31G"
scf.force_unrestricted = 1
scf.electric_field_y = -0.02
do_ci_after_scf = 1
run "HF"
EOINPUT
if
check_final_ci_energy -2.1310579 1e-7 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi

echo Testing 2h2 FCI 6-31G with electric field z
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline
H     0.1   0.2   0.3
H     0.3   0.1   1.4
H     2.2   1.1   0.2
H     2.1   1.2   1.5
EOF
basis = "6-31G"
scf.force_unrestricted = 1
scf.electric_field_z = -0.05
do_ci_after_scf = 1
run "HF"
EOINPUT
if
check_final_ci_energy -2.141479 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 Configuration Interaction [CI] tests completed successfully!
echo