File: test_dft_hicu.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 (145 lines) | stat: -rwxr-xr-x 2,784 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
#!/bin/sh

currtestdirname=tmpdir_test_dft_hicu

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.dfthicu

echo



echo Testing twisted h2o BLYP/6-31G** with HiCu grid
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline
O     0.3       0.11      0.23
H    -1.89      0.18     -0.07
H     0.55      1.66      0.27
EOF
basis = "6-31Gss"
XC.type="HICU"
scf.convergence_threshold = 1e-6
run "BLYP"
EOINPUT
if 
check_final_energy -76.3474656 8e-5 ; 
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi


echo Testing H4 BHandHLYP/cc-pVDZ with HiCu grid
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline
H   2.0   3.0   12.02
H   2.7   3.4   12.16
H   2.2   3.7   11.85
H   2.1   3.1   12.74
EOF
basis = "cc-pVDZ"
XC.sparse_mode=1
XC.type="HICU"
scf.convergence_threshold = 1e-6
run "BHandHLYP"
EOINPUT
if 
check_final_energy -0.2614294 5e-5 ; 
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi


echo Testing H2 BPW91/cc-pVTZ with HiCu grid
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline
H   2.0   3.0   11.12
H   2.5   3.2   11.31
EOF
basis = "cc-pVTZ"
scf.min_number_of_iterations = 2
scf.convergence_threshold = 1e-6
XC.type="HICU"
run "BPW91"
EOINPUT
if
check_final_energy -0.7042593 2e-5 ;
then
echo OK
else
echo ERROR
mv ergoscf.out $errorfilename
echo output file saved as $errorfilename
exit 1
fi


echo Testing c2h8 LDA/4-31G with sparse XC and HiCu grid
rm -f ergoscf.out
./ergo <<EOINPUT > /dev/null
molecule_inline Angstrom
C     0.0       0.0       0.0
C     0.0       0.0      10.0
H      0.000000     0.000000     1.084800
H      1.022759     0.000000    -0.361600
H     -0.511380     0.885735    -0.361600
H     -0.511380    -0.885735    -0.361600
H      0.000000     0.000000    11.084800
H      1.022759     0.000000     9.638400
H     -0.511380     0.885735     9.638400
H     -0.511380    -0.885735     9.638400
EOF
basis = "4-31G"
XC.sparse_mode = 1
XC.type="HICU"
run "LDA"
EOINPUT
if 
check_final_energy -80.097373423 3e-4 ; 
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 DFT HiCu grid tests completed successfully!
echo