File: test_dipole_moment.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 (299 lines) | stat: -rwxr-xr-x 5,321 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
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
#!/bin/sh

currtestdirname=tmpdir_test_dipole_moment

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.dipolemoment

echo



echo Testing cnof BHANDHLYP/6-31G
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline
C     0.0       0.0       0.0
N     1.3       0.2       0.4
O     1.5      -0.4       2.0
F    -0.9       2.0       0.5
EOF
basis = "6-31G"
XC.radint=1e-12
XC.angint = 35
scf.output_mulliken_pop = 1
run "BHANDHLYP"
EOINPUT
if 
check_final_energy -265.2667394 1e-5 ; 
then
echo Energy OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if 
check_dipole x 0.0101015 1e-4 ; 
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 y -0.0169424 1e-4 ; 
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 z -0.5035157 1e-4 ; 
then
echo Dipole Z OK
else
echo ERROR in Dipole Z
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if 
check_mulliken_charge 0 -0.068157 1e-4 ; 
then
echo Mulliken charge OK
else
echo ERROR in Mulliken
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if 
check_mulliken_charge 1 0.579839 1e-4 ; 
then
echo Mulliken charge OK
else
echo ERROR in Mulliken charge
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if 
check_mulliken_charge 2 -0.321502 1e-4 ; 
then
echo Mulliken charge OK
else
echo ERROR in Mulliken charge
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if 
check_mulliken_charge 3 -0.190181 1e-4 ; 
then
echo Mulliken charge OK
else
echo ERROR in Mulliken charge
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi



echo Testing nh3-triplet BHANDHLYP/6-31G**
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline Angstrom
N      0.000000     0.000000     0.000000
H      0.000000     0.000000     1.012316
H      0.969771     0.000000    -0.290392
H     -0.390071     0.887881    -0.290336
EOF
charge = 0
spin_polarization = 2
basis = "6-31Gss"
scf.output_mulliken_pop = 1
run "BHANDHLYP"
EOINPUT
if
check_final_energy -56.2444854 1e-5 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if
check_final_S2 2.001894 1e-6 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if 
check_dipole x -0.0692112 1e-4 ; 
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 y -0.1060111 1e-4 ; 
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 z -0.0515257 1e-4 ; 
then
echo Dipole Z OK
else
echo ERROR in Dipole Z
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if 
check_mulliken_charge 0 0.087443 1e-4 ; 
then
echo Mulliken charge OK
else
echo ERROR in Mulliken
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if 
check_mulliken_charge 1 -0.029146 1e-4 ; 
then
echo Mulliken charge OK
else
echo ERROR in Mulliken charge
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if 
check_mulliken_charge 2 -0.029148 1e-4 ; 
then
echo Mulliken charge OK
else
echo ERROR in Mulliken charge
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if 
check_mulliken_charge 3 -0.029149 1e-4 ; 
then
echo Mulliken charge OK
else
echo ERROR in Mulliken charge
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if 
check_mulliken_spin 0 0.744599 1e-4 ; 
then
echo Mulliken spin density OK
else
echo ERROR in Mulliken spin density
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if 
check_mulliken_spin 1 0.418462 1e-4 ; 
then
echo Mulliken spin density OK
else
echo ERROR in Mulliken spin density
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if 
check_mulliken_spin 2 0.418473 1e-4 ; 
then
echo Mulliken spin density OK
else
echo ERROR in Mulliken spin density
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi
#####
if 
check_mulliken_spin 3 0.418465 1e-4 ; 
then
echo Mulliken spin density OK
else
echo ERROR in Mulliken spin density
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi


cd ..
rm -r $currtestdirname

echo
echo Dipole moment and Mulliken pop tests completed successfully!
echo