File: test_dft_hybrid.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 (199 lines) | stat: -rwxr-xr-x 3,710 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
#!/bin/sh

currtestdirname=tmpdir_test_dft_hybrid

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.dfthybrid

echo

echo Testing h2o B3LYP/6-31G**   using g03-style B3LYP
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 = "6-31Gss"
XC.type="LMG"
XC.radint=1e-13
run "B3LYP-G"
EOINPUT
if 
check_final_energy -76.4180487 1e-5 ; 
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi


echo Testing cnof B3LYP/6-31G   using g03-style B3LYP
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.type="Turbo"
XC.radint=1e-10
scf.convergence_threshold = 1e-6
run "B3LYP-G"
EOINPUT
if 
check_final_energy -265.391329 1e-5 ; 
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi


echo Testing sih4 BHandHLYP/6-31G**
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline Angstrom
Si    0.0000    0.0000    0.0000
H     0.9385    0.9654    0.6265
H     0.7506   -1.2008   -0.4472
H    -1.0315   -0.4013    0.9900
H    -0.6575    0.6367   -1.1694
EOF
basis = "6-31Gss"
run "BHandHLYP"
EOINPUT
if
check_final_energy -291.857715 5e-5 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi


echo Testing sih3[-] UBHandHLYP/6-31G**
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline Angstrom
Si    0.0000    0.0000    0.0000
H     0.9385    0.9654    0.6265
H     0.7506   -1.2008   -0.4472
H    -1.0315   -0.4013    0.9900
EOF
charge = -1
basis = "6-31Gss"
scf.force_unrestricted = 1
run "BHandHLYP"
EOINPUT
if
check_final_energy -291.223592 5e-5 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi


echo Testing sih3 UBHandHLYP/6-31G**
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline Angstrom
Si    0.0000    0.0000    0.0000
H     0.9385    0.9654    0.6265
H     0.7506   -1.2008   -0.4472
H    -1.0315   -0.4013    0.9900
EOF
spin_polarization = 1
basis = "6-31Gss"
run "BHandHLYP"
EOINPUT
if
check_final_energy -291.2083758 5e-5 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi


echo Testing nh3[+] UB3LYP/6-31G**   using g03-style B3LYP
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 = 1
spin_polarization = 1
basis = "6-31Gss"
run "B3LYP-G"
EOINPUT
if
check_final_energy -56.163575 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 0.752352 1e-6 ;
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 Hybrid DFT tests completed successfully!
echo