Commit 5d61f6ba authored by Matthias Redies's avatar Matthias Redies

adapt test to new total energy

parent 1e8cce6a
......@@ -25,8 +25,8 @@ jt::testrun_seq("$executable ",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
$result+=jt::test_grepnumber("$workdir/out", " total energy=", ".*= *([^ ]*)", -579.9795770982, 0.0001);
$result+=jt::test_grepnumber("$workdir/out", "HF total energy=", ".*= *([^ ]*)", -592.0669689430, 0.0001);
$result+=jt::test_grepnumber("$workdir/out", " total energy=", ".*= *([^ ]*)", -569.8053210563, 0.0001);
$result+=jt::test_grepnumber("$workdir/out", "HF total energy=", ".*= *([^ ]*)", 580.0376501381, 0.0001);
$result+=jt::test_grepnumber("$workdir/out", "distance of charge densitie", "13: *([^ ]*)", 0.000002, 0.0001);
$result+=jt::test_grepnumber("$workdir/out", "distance of charge densitie", "14: *([^ ]*)", 0.512727, 0.0001);
......
......@@ -23,8 +23,8 @@ jt::testrun_seq("$executable ",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
$result+=jt::test_grepnumber("$workdir/out", " total energy=", ".*= *([^ ]*)", -579.9778364589, 0.0001);
$result+=jt::test_grepnumber("$workdir/out", "HF total energy=", ".*= *([^ ]*)", -592.0649472524, 0.0001);
$result+=jt::test_grepnumber("$workdir/out", " total energy=", ".*= *([^ ]*)", -569.8004567175, 0.0001);
$result+=jt::test_grepnumber("$workdir/out", "HF total energy=", ".*= *([^ ]*)", -580.0362470542, 0.0001);
$result+=jt::test_grepnumber("$workdir/out", "distance of charge densitie", "13: *([^ ]*)", 0.000002, 0.0001);
$result+=jt::test_grepnumber("$workdir/out", "distance of charge densitie", "14: *([^ ]*)", 0.508222, 0.0001);
......
......@@ -24,8 +24,8 @@ jt::testrun_seq("$executable ",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
$result+=jt::test_grepnumber("$workdir/out", " total energy=", ".*= *([^ ]*)", -591.5773235645, 0.0001);
$result+=jt::test_grepnumber("$workdir/out", "HF total energy=", ".*= *([^ ]*)", -591.5784819669, 0.0001);
$result+=jt::test_grepnumber("$workdir/out", " total energy=", ".*= *([^ ]*)", -579.5474574652, 0.0001);
$result+=jt::test_grepnumber("$workdir/out", "HF total energy=", ".*= *([^ ]*)", --579.5486158288, 0.0001);
$result+=jt::test_grepnumber("$workdir/out", "distance of charge densitie", "23: *([^ ]*)", 0.0, 0.0001);
$result+=jt::test_grepnumber("$workdir/out", "distance of charge densitie", "24: *([^ ]*)", 0.050063, 0.0001);
......
......@@ -24,8 +24,8 @@ jt::testrun_seq("$executable ",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
$result+=jt::test_grepnumber("$workdir/out", " total energy=", ".*= *([^ ]*)", -591.5773235645, 0.0001);
$result+=jt::test_grepnumber("$workdir/out", "HF total energy=", ".*= *([^ ]*)", -591.5784819669, 0.0001);
$result+=jt::test_grepnumber("$workdir/out", " total energy=", ".*= *([^ ]*)", -579.5474574652, 0.0001);
$result+=jt::test_grepnumber("$workdir/out", "HF total energy=", ".*= *([^ ]*)", -579.5486158288, 0.0001);
$result+=jt::test_grepnumber("$workdir/out", "distance of charge densitie", "23: *([^ ]*)", 0.000007, 0.0001);
$result+=jt::test_grepnumber("$workdir/out", "distance of charge densitie", "24: *([^ ]*)", 0.050063, 0.0001);
......
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