Commit deccfe43 authored by Matthias Redies's avatar Matthias Redies

libxc LDA test

parent 6573405d
......@@ -30,6 +30,11 @@ if (${FLEUR_USE_WANN})
set(ParTestdirs ${ParTestdirs} Cwann CwannXML)
endif()
#Tests for LibXC
if (${FLEUR_USE_LIBXC})
set(Testdirs ${Testdirs} CuBulkLibXC)
set(ParTestdirs ${ParTestdirs} CuBulkLibXC)
endif()
#The serial tests
if (${FLEUR_USE_SERIAL})
foreach(test ${Testdirs})
......
energy parameters for window 1 spin 1 mix= 1.000000
atom s p d f
--> 1 0.22652 0.22652 0.21267 0.22652 change: TTTT skiplo: 0
--> 2 0.22652 0.22652 0.21267 0.22652 change: TTTT skiplo: 0
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.27">
<comment>
Cu bulk
</comment>
<calculationSetup>
<cutoffs Kmax="3.50000000" Gmax="15.00000000" GmaxXC="10.00000000" numbands="0"/>
<scfLoop itmax="1" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0"/>
<magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F" off="F" soc66="T"/>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="22.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="4" gamma="F"/>
</bzIntegration>
<energyParameterLimits ellow="-0.80000000" elup="0.50000000"/>
</calculationSetup>
<cell>
<symmetry spgrp="p4m" invs="T" zrfs="T"/>
<bulkLattice scale="0.970000000000" latnam="squ">
<a1>4.815397</a1>
<c>6.81</c>
</bulkLattice>
</cell>
<xcFunctional name="libxc" relativisticCorrections="F">
<libXC exchange="1" correlation="9" />
</xcFunctional>
<atomSpecies>
<species name="Cu-1" element="Cu" atomicNumber="29" coreStates="7" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.20000000" gridPoints="935" logIncrement=".01300000"/>
<atomicCutoffs lmax="12" lnonsphr="8"/>
<energyParameters s="4" p="4" d="3" f="4"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Cu-1">
<relPos>0.0 0.0 1.0/2.0</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Cu-1">
<relPos>1.0/2.0 1.0/2.0 0.0</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
</atomGroups>
<output dos="F" band="F" vacdos="F" slice="F">
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/>
</output>
</fleurInput>
$test_name="Fleur Cu Bulk - XML";
$test_code="Fleur";
%test_requirements=("SOC",0);
$test_stages=1;
$test_desc=<<EOF
Simple test of Fleur with XML input with one step:
1.Generate a starting density and run 1 iteration and compare fermi-energy & total energy
EOF
;
#juDFT Testscript
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/enpara",$workdir);
jt::testrun("$executable -xmlInput",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",": *([^ ]*)",0.4250,0.0001);
$result+=jt::test_grepnumber("$workdir/out","total energy=","= *([^ ]*)",-3305.007,0.001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densitie","1: *([^ ]*)",48.993,0.001);
jt::stageresult($workdir,$result,"1");
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