Commit 64991733 authored by Gregor Michalicek's avatar Gregor Michalicek

Adapted several tests to changes due to the new density IO wrappers

parent 466c3608
$test_name="Fleur Fe bct non-collinear XML";
$test_code="Fleur";
%test_requirements=("SOC",0,"complex",1);
$test_stages=2;
$test_stages=1;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density
......
......@@ -11,4 +11,10 @@ $result+=jt::test_fileexists("$workdir/cdn1");
$result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
$result=jt::test_grepexists("$workdir/out","it= 20 is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",0.326,0.005);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-2545.607,0.005);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.0000,0.09);
$result+=jt::test_grepnumber("$workdir/out","mm 2",".*mm 2 *([^ ]*)",1.73,0.03);
jt::stageresult($workdir,$result,"1");
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("$workdir/cdn1","$workdir/rhomat_inp");
jt::copyfile("files/sym.out",$workdir);
jt::testrun("$executable -xmlInput",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 20 is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",0.326,0.005);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-2545.607,0.005);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.0000,0.09);
$result+=jt::test_grepnumber("$workdir/out","mm 2",".*mm 2 *([^ ]*)",1.73,0.03);
jt::stageresult($workdir,$result,"2");
$test_name="Fleur Fe bct noco LOs";
$test_code="Fleur";
%test_requirements=("SOC",0,"complex",1);
$test_stages=2;
$test_stages=1;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density
......
......@@ -13,6 +13,12 @@ $result+=jt::test_fileexists("$workdir/cdn1");
$result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
$result=jt::test_grepexists("$workdir/out","it= *4 *is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",0.341,0.01);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-2545.5968,0.01);
#$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= *20",": *([^ ]*)",6.68,0.3);
$result+=jt::test_grepnumber("$workdir/out","mm 2",".*mm 2 *([^ ]*)",1.8,0.1);
jt::stageresult($workdir,$result,"1");
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/enpara",$workdir);
jt::copyfile("files/nocoinp",$workdir);
jt::copyfile("$workdir/cdn1","$workdir/rhomat_inp");
jt::copyfile("files/kpts",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= *4 *is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",0.341,0.01);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-2545.5968,0.01);
#$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= *20",": *([^ ]*)",6.68,0.3);
$result+=jt::test_grepnumber("$workdir/out","mm 2",".*mm 2 *([^ ]*)",1.8,0.1);
jt::stageresult($workdir,$result,"2");
$test_name="Fleur Fe bct noco LOs XML";
$test_code="Fleur";
%test_requirements=("SOC",0,"complex",1);
$test_stages=2;
$test_stages=1;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density (+get some errors afterwards)
......
......@@ -11,4 +11,10 @@ $result+=jt::test_fileexists("$workdir/cdn1");
$result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
$result=jt::test_grepexists("$workdir/out","it= *4 *is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",0.341,0.01);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-2545.5968,0.01);
#$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= *20",": *([^ ]*)",6.68,0.3);
$result+=jt::test_grepnumber("$workdir/out","mm 2",".*mm 2 *([^ ]*)",1.8,0.1);
jt::stageresult($workdir,$result,"1");
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("$workdir/cdn1","$workdir/rhomat_inp");
jt::copyfile("files/sym.out",$workdir);
jt::testrun("$executable -xmlInput",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= *4 *is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",0.341,0.01);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-2545.5968,0.01);
#$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= *20",": *([^ ]*)",6.68,0.3);
$result+=jt::test_grepnumber("$workdir/out","mm 2",".*mm 2 *([^ ]*)",1.8,0.1);
jt::stageresult($workdir,$result,"2");
$test_name="Fleur Fe bct noco SOC";
$test_code="Fleur";
%test_requirements=("SOC",1,"complex",1);
$test_stages=2;
$test_stages=1;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density
......
......@@ -4,6 +4,7 @@ jt::copyfile("files/nocoinp",$workdir);
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/kpts",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::copyfile("files/JUDFT_WARN_ONLY",$workdir);
jt::testrun($executable,$workdir);
......@@ -13,6 +14,12 @@ $result+=jt::test_fileexists("$workdir/cdn1");
$result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
$result=jt::test_grepexists("$workdir/out","it= 20 is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",0.326,0.005);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-2545.607623611,0.005);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.0000,0.1);
$result+=jt::test_grepnumber("$workdir/out","mm 2",".*mm 2 *([^ ]*)",0.05411,0.01);
jt::stageresult($workdir,$result,"1");
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/nocoinp",$workdir);
jt::copyfile("$workdir/cdn1","$workdir/rhomat_inp");
jt::copyfile("files/kpts",$workdir);
jt::copyfile("files/JUDFT_WARN_ONLY",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 20 is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",0.326,0.005);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-2545.607623611,0.005);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.0000,0.1);
$result+=jt::test_grepnumber("$workdir/out","mm 2",".*mm 2 *([^ ]*)",0.05411,0.01);
jt::stageresult($workdir,$result,"2");
$test_name="Fleur Fe bct noco SOC XML";
$test_code="Fleur";
%test_requirements=("SOC",1,"complex",1);
$test_stages=2;
$test_stages=1;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density
......
......@@ -12,4 +12,11 @@ $result+=jt::test_fileexists("$workdir/cdn1");
$result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
$result=jt::test_grepexists("$workdir/out","it= 20 is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",0.326,0.005);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-2545.607623611,0.005);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.0000,0.1);
$result+=jt::test_grepnumber("$workdir/out","mm 2",".*mm 2 *([^ ]*)",0.05411,0.01);
jt::stageresult($workdir,$result,"1");
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("$workdir/cdn1","$workdir/rhomat_inp");
jt::copyfile("files/sym.out",$workdir);
jt::copyfile("files/enpara",$workdir);
jt::testrun("$executable -xmlInput",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 20 is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",0.326,0.005);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-2545.607623611,0.005);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.0000,0.1);
$result+=jt::test_grepnumber("$workdir/out","mm 2",".*mm 2 *([^ ]*)",0.05411,0.01);
jt::stageresult($workdir,$result,"2");
$test_name="Fleur Fe fcc spin-spiral XML";
$test_code="Fleur";
%test_requirements=("SOC",0,"complex",1,"EVP",0);
$test_stages=2;
$test_stages=1;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density
......
......@@ -11,4 +11,10 @@ $result+=jt::test_fileexists("$workdir/cdn1");
$result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
$result=jt::test_grepexists("$workdir/out","it= 20 is completed");
$result+=jt::test_grepnumber("$workdir/out","to ef",".*: *([^ ]*)",0.2740,0.0001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-1272.9535,0.001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.000274,0.01);
$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",3.852,0.01);
jt::stageresult($workdir,$result,"1");
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("$workdir/cdn1","$workdir/rhomat_inp");
jt::testrun("$executable -xmlInput",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 20 is completed");
$result+=jt::test_grepnumber("$workdir/out","to ef",".*: *([^ ]*)",0.2740,0.0001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-1272.9535,0.001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.000274,0.01);
$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",3.852,0.01);
jt::stageresult($workdir,$result,"2");
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