libxc LDA test

tests/CMakeLists.txt

@@ -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})

tests/tests/CuBulkLibXC/files/enpara

+     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

tests/tests/CuBulkLibXC/files/inp.xml

+<?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>

tests/tests/CuBulkLibXC/test.desc

+$test_name="Fleur Cu Bulk - XML";
+$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
+;

tests/tests/CuBulkLibXC/test.run1

+#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");