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
|
#!/usr/bin/env perl
# Copyright (C) 2006-2007 M.A.L. Marques
#
## This Source Code Form is subject to the terms of the Mozilla Public
## License, v. 2.0. If a copy of the MPL was not distributed with this
## file, You can obtain one at http://mozilla.org/MPL/2.0/.
use Getopt::Std;
getopts("hf:s:b:");
$opt_h && usage();
$opt_f || usage();
# Handle options
$top_srcdir = ($opt_s ? $opt_s : "..");
$top_builddir = ($opt_b ? $opt_b : "..");
$opt_f =~ s/(.*)/\L$1\E/;
my $tmp_file = "/tmp/xc.tmp.$$";
my $exec_cmd = "$top_builddir/testsuite/xc-get_data";
# start by reading xc.h to get a list of the defined constants
my %constants;
read_xc_h(\%constants);
$constants{"$opt_f"} || die "Functional '$opt_f' not found";
# check if we have a data file
my $data_file = "$top_srcdir/testsuite/df_repo/$opt_f.data";
(-f $data_file && -r $data_file) || die "Could not read data file '$data_file'";
open DATA, "<$data_file";
my %data, $test_ok, $ntest;
$test_ok = 0;
$ntest = 0;
while(data_read(*DATA, \%data) != 0){
my $mpol, @cmp;
$ntest++;
$mpol = ($data{"rhoa"} == $data{"rhob"} &&
$data{"sigmaaa"} == $data{"sigmabb"} &&
$data{"sigmaab"} == $data{"sigmabb"}) ? 1 : 2;
$mpol = 2;
my $ok;
for($pol=2;$pol>=$mpol; $pol--){
$cmd1 = "$exec_cmd ".$constants{"$opt_f"};
$cmd2 = " ".$data{"rhoa"}." ".$data{"rhob"};
$cmd2 .= " ".$data{"sigmaaa"}." ".$data{"sigmaab"}." ".$data{"sigmabb"};
`$cmd1 $pol $cmd2 >$tmp_file`;
open DATA2, "<$tmp_file";
my %data2;
data_read(*DATA2, \%data2) || die "Could not read data file '$tmp_file'";
close DATA2;
@cmp = ("zk", "vrhoa", "vsigmaaa");
if($data2{"v2rhoa2"} != 0.0){
push @cmp, ("v2rhoa2", "v2rhoasigmaaa", "v2sigmaaa2");
}
if($pol == 1){
my $tmp = $data{"vsigmaaa"};
$data{"vsigmaaa"} = ($data{"vsigmaaa"} + $data{"vsigmaab"} + $data{"vsigmabb"})/4.0;
if($data2{"v2rhoa2"} != 0.0){
#print $data{"v2rhoa2"}, "\n";
$data{"v2rhoa2"} = ($data{"v2rhoa2"} + $data{"v2rhoab"} + $data{"v2rhobb"})/2.0;
#print $data{"v2rhoa2"}, "\n";
}
$ok = cmp_data(\%data, \%data2, \@cmp);
$data{"vsigmaaa"} = $tmp;
}else{
if($data{"rhob"} != 0.0){
# compare both up and down channels
push @cmp, ("vrhob", "vsigmaab", "vsigmabb");
if($data2{"v2rhoa2"} != 0.0){
push @cmp, ("v2rhoab", "v2rhob2",
"v2rhoasigmaab", "v2rhoasigmabb", "v2rhobsigmaaa", "v2rhobsigmaab", "v2rhobsigmabb",
"v2sigmaaaab", "v2sigmaaabb", "v2sigmaab2", "v2sigmaabbb", "v2sigmabb2");
}
}
$ok = cmp_data(\%data, \%data2, \@cmp);
}
}
$ok && $test_ok++;
}
close DATA;
unlink $tmp_file;
exit ($ntest - $test_ok);
###########################################
sub usage {
print <<EndOfUsage;
Copyright (C) 2006 by M.A.L. Marques
Usage: $0 [options] -f functional
-h This help message
-f Functional to test
-b The top level build tree directory, ../ if omitted
-s The top level source tree directory, ../ if omitted
Report bugs to <marques\@tddft.org>.
EndOfUsage
exit 0;
}
###########################################
sub read_xc_h {
my $c = shift;
open FILE, "<$top_builddir/src/xc_funcs.h";
while($_ = <FILE>){
if(/^#define +(\S*) +(\S*)/){
my $name = $1;
my $value = $2;
$name =~ s/^XC_(.*)/\L$1\E/;
$$c{$name} = $value;
}
}
close FILE;
}
###########################################
sub data_read {
my ($FILE, $data) = @_;
while( ($line = <$FILE>) && !($line =~ /rhoa/) ){}
$line || return 0;
$line =~ / rhoa= (\S*) rhob= (\S*) sigmaaa= (\S*) sigmaab= (\S*) sigmabb= (\S*)/;
$$data{"rhoa"} = $1;
$$data{"rhob"} = $2;
$$data{"sigmaaa"} = $3;
$$data{"sigmaab"} = $4;
$$data{"sigmabb"} = $5;
my $n = 0;
while($n++ < 24){
$line = <$FILE> || return 0;
$line =~ /\s*(\S*)\s*=\s*(\S*)/;
$$data{$1} = $2;
}
return 1;
}
sub cmp_data {
my ($d1, $d2, $what) = @_;
my $tol = 1e-10, $all_ok;
$all_ok = 1;
foreach $var (@$what){
$ok = (abs($$d1{$var}) < 1e-15 && abs($$d2{$var}) < 1e-15);
if(!$ok){
$ok = (abs($$d1{$var} - $$d2{$var}) <= $tol*abs($$d1{$var}));
}
if(!$ok){
print "$var mismatch: ", $$d1{$var}, " != ", $$d2{$var}, "\n";
}
$all_ok = $all_ok && $ok;
}
return $all_ok;
}
|
