Commit d628fdbc authored by Henning Janssen's avatar Henning Janssen

Add spherically averaged GF with LO to the Fe_bcc_GreensFunctionRadial test

-the occupations for the d orbital are adjusted because the energy grids had to be expanded to include the SCLO
parent 1786b4c4
......@@ -13,8 +13,8 @@
<geometryOptimization l_f="F" forcealpha="1.00000000" forcemix="BFGS" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<greensFunction l_mperp="F">
<realAxis ne="5400" ellow="-1.0" elup="1.0"/>
<contourSemicircle n="128" eb="-0.99" et="0.0" alpha="0.25"/>
<realAxis ne="5400" ellow="-2.0" elup="1.0"/>
<contourSemicircle n="128" eb="-1.99" et="0.0" alpha="0.25"/>
</greensFunction>
<bzIntegration valenceElectrons="16.00000000" mode="tetra" fermiSmearingEnergy=".00100000">
<kPointList name="default" count="10">
......@@ -465,6 +465,9 @@
<greensfCalculation l_sphavg="F" >
<diagElements s="F" p="F" d="T" f="F"/>
</greensfCalculation>
<greensfCalculation l_sphavg="T" >
<diagElements s="F" p="T" d="F" f="F"/>
</greensfCalculation>
<lo type="SCLO" l="0" n="3" eDeriv="0"/>
<lo type="SCLO" l="1" n="3" eDeriv="0"/>
</species>
......
#juDFT Testscript
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/JUDFT_WARN_ONLY",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
$result+=jt::test_grepexists("$workdir/out","it= 1 is completed");
$result+=jt::test_grepnumber("$workdir/out","Spin-Up trace:",": *([^ ]*)",4.0323,0.0005);
$result+=jt::test_grepnumber("$workdir/out","Spin-Down trace:",": *([^ ]*)",1.8791,0.0005);
$result+=jt::test_grepnumber("$workdir/out","l--> 2 Contour(default) Spin-Up trace:",": *([^ ]*)",4.0356,0.0005);
$result+=jt::test_grepnumber("$workdir/out","l--> 2 Contour(default) Spin-Down trace:",": *([^ ]*)",1.8799,0.0005);
$result+=jt::test_grepnumber("$workdir/out","l--> 1 Contour(default) Spin-Up trace:",": *([^ ]*)",3.1970,0.0005);
$result+=jt::test_grepnumber("$workdir/out","l--> 1 Contour(default) Spin-Down trace:",": *([^ ]*)",3.2178,0.0005);
jt::stageresult($workdir,$result,"1");
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