Commit 364bb44e authored by Henning Janssen's avatar Henning Janssen

Merge remote-tracking branch 'origin/develop' into develop

parents e926d758 46826d28
......@@ -5,7 +5,7 @@
</comment>
<calculationSetup>
<cutoffs Kmax="3.50000000" Gmax="10.50000000" GmaxXC="10.50000000" numbands="0"/>
<scfLoop itmax="55" minDistance=".00001000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" precondParam="0.0" spinf="2.00000000"/>
<scfLoop itmax="1" minDistance=".00001000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" precondParam="0.0" spinf="2.00000000"/>
<coreElectrons ctail="f" frcor="F" kcrel="0" coretail_lmax="0"/>
<magnetism jspins="2" l_noco="t" swsp="F" lflip="t"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F"/>
......
......@@ -4,8 +4,7 @@ $test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with three steps:
1.Generate a rotated starting density and run 1 iteration
2.Calculate magnetization
Uses: LDA+U,forces
2.Calculate magnetization and check it's value.
EOF
;
......@@ -2,9 +2,11 @@ jt::copyfile("files/inp.xml","$workdir/inp.xml");
jt::copyfile("files/kpts.xml","$workdir/kpts.xml");
jt::copyfile("files/sym.xml","$workdir/sym.xml");
jt::testrun($executable,$workdir);
jt::testrun("$executable ",$workdir);
jt::testrun("rm inp.xml",$workdir);
$result+=jt::test_fileexists("$workdir/out");
$result=jt::test_grepexists("$workdir/out","flip");
jt::stageresult($workdir,$result,"1");
jt::stageresult($workdir,$result,1);
jt::copyfile("files/inp2.xml","$workdir/inp.xml");
jt::testrun($executable,$workdir);
jt::testrun("$executable ",$workdir);
$result=jt::test_grep_lastnumber("$workdir/out","mx=",".*= *([^ ]*)",2.116,0.001);
$result=jt::test_grep_lastnumber("$workdir/out","mx=","mx *= *([^ ]*)",2.116,0.001);
jt::stageresult($workdir,$result,"2");
jt::stageresult($workdir,$result,2);
......
enable_testing()
set(SerialParallelTests CuBulkXML SiLOXML Fe_1lXML
set(SerialParallelTests Fe_bcc_FlipcdnLDA CuBulkXML SiLOXML Fe_1lXML
CuBandXML CuDOSXML Fe_bctXML PTOXML Fe_1l_SOCXML
PTO-SOCXML Fe_bct_SOCXML Fe_fccXML GaAsMultiUForceXML
SiFilmPlotXML CoMCDXML Fe_Kerker Fe_bct_LOXML
FePt_film_SSFT FePt_film_SSFT_LO Fe_bcc_FlipcdnLDA )
FePt_film_SSFT FePt_film_SSFT_LO )
#Currently disabled Tests (Hybrid+Greenfct)
# SiHybridGammaNoInv SiHybrid8kpt_sym SiHybrid8kpt_nosym
# KClHybridPBE0 GaAsHybridPBE0 FeHybridPBE0
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment