Commit aeef6ba3 authored by Gregor Michalicek's avatar Gregor Michalicek

Add CoMCDXML test

parent 7b713720
......@@ -2,7 +2,7 @@ enable_testing()
set(SerialParallelTests CuBulk CuBulkXML SiLOXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML
Fe_bct Fe_bctXML PTO PTOXML Fe_1l_SOC Fe_1l_SOCXML PTO-SOC PTO-SOCXML Fe_bct_SOC Fe_bct_SOCXML
GaAsMultiUForceXML SiFilmPlotXML SiFilmSlicePlotXML)
GaAsMultiUForceXML SiFilmPlotXML SiFilmSlicePlotXML CoMCDXML)
set(SerialOnlyTests Fe_bct_LO Fe_bct_LOXML Fe_fcc Fe_fccXML TiO2eels TiO2eelsXML)
set(InpgenTests Si_plain Si_plain_explicit Si_full_para)# Si_kpt Si_kden Si_round_trip)
......
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.29">
<comment>
hcp Cobalt
</comment>
<calculationSetup>
<cutoffs Kmax="3.50000000" Gmax="10.50000000" GmaxXC="8.70000000" numbands="0"/>
<scfLoop itmax="2" minDistance=".00000000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="99"/>
<magnetism jspins="2" l_noco="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="T" spav="F"/>
<nocoParams l_ss="F" l_mperp="F" l_constr="F" mix_b=".00000000">
<qss>.0000000000 .0000000000 .0000000000</qss>
</nocoParams>
<expertModes gw="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="18.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointMesh nx="3" ny="3" nz="3" gamma="F"/>
</bzIntegration>
<energyParameterLimits ellow="-.80000000" elup="1.00000000"/>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<bulkLattice scale="1.0000000000" latnam="hex">
<a1 scale="1.0000000000">4.7182701200</a1>
<c scale="1.0000000000">7.6171300900</c>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Co-1" element="Co" atomicNumber="27" coreStates="7" magMom="1.60000000" flipSpin="T">
<mtSphere radius="2.28000000" gridPoints="755" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
</species>
<species name="Co-2" element="Co" atomicNumber="27" coreStates="7" magMom="1.60000000" flipSpin="T">
<mtSphere radius="2.28000000" gridPoints="755" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Co-1">
<relPos label=" 1">1.000/3.000 1.000/3.000 1.000/4.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
<nocoParams l_relax="F" alpha=".00000000" beta=".00000000" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
<atomGroup species="Co-2">
<relPos label=" 2">-1.000/3.000 -1.000/3.000 -1.000/4.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
<nocoParams l_relax="F" alpha=".00000000" beta=".00000000" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
</atomGroups>
<output dos="F" band="F" vacdos="F" slice="F" mcd="F">
<checks vchk="F" cdinf="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".00500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
<plotting iplot="F" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<magneticCircularDichroism energyLo="-10.0" energyUp="0.0"/>
</output>
</fleurInput>
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.29">
<comment>
hcp Cobalt
</comment>
<calculationSetup>
<cutoffs Kmax="3.50000000" Gmax="10.50000000" GmaxXC="8.70000000" numbands="50"/>
<scfLoop itmax="2" minDistance=".00000000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="99"/>
<magnetism jspins="2" l_noco="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="T" spav="F"/>
<nocoParams l_ss="F" l_mperp="F" l_constr="F" mix_b=".00000000">
<qss>.0000000000 .0000000000 .0000000000</qss>
</nocoParams>
<expertModes gw="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="18.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointMesh nx="3" ny="3" nz="3" gamma="F"/>
</bzIntegration>
<energyParameterLimits ellow="-.80000000" elup="1.00000000"/>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<bulkLattice scale="1.0000000000" latnam="hex">
<a1 scale="1.0000000000">4.7182701200</a1>
<c scale="1.0000000000">7.6171300900</c>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Co-1" element="Co" atomicNumber="27" coreStates="7" magMom="1.60000000" flipSpin="T">
<mtSphere radius="2.28000000" gridPoints="755" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
</species>
<species name="Co-2" element="Co" atomicNumber="27" coreStates="7" magMom="1.60000000" flipSpin="T">
<mtSphere radius="2.28000000" gridPoints="755" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Co-1">
<relPos label=" 1">1.000/3.000 1.000/3.000 1.000/4.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
<nocoParams l_relax="F" alpha=".00000000" beta=".00000000" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
<atomGroup species="Co-2">
<relPos label=" 2">-1.000/3.000 -1.000/3.000 -1.000/4.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
<nocoParams l_relax="F" alpha=".00000000" beta=".00000000" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
</atomGroups>
<output dos="T" band="F" vacdos="F" slice="F" mcd="T">
<checks vchk="F" cdinf="F"/>
<densityOfStates ndir="-1" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".00500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
<plotting iplot="F" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<magneticCircularDichroism energyLo="-10.0" energyUp="0.0"/>
</output>
</fleurInput>
6 6 F ! nop,nop2,symor
! 1
1 0 0 0.00000
0 1 0 0.00000
0 0 1 0.00000
! 2
0 1 0 0.00000
-1 -1 0 0.00000
0 0 1 0.00000
! 3
-1 -1 0 0.00000
1 0 0 0.00000
0 0 1 0.00000
! 4
1 0 0 0.00000
0 1 0 0.00000
0 0 -1 0.50000
! 5
0 1 0 0.00000
-1 -1 0 0.00000
0 0 -1 0.50000
! 6
-1 -1 0 0.00000
1 0 0 0.00000
0 0 -1 0.50000
$test_name="Fleur Co MCD XML";
$test_code="Fleur";
%test_requirements=("SOC",0);
$test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density and run 2 iterations
2.Calculate and verify MCD spectra
EOF
;
#juDFT Testscript
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
$result+=min(jt::test_fileexists("$workdir/cdn1"),jt::test_fileexists("$workdir/cdn.hdf"));
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-2786.95650275,0.0001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densitie","2: *([^ ]*)",8.38435,0.001);
$result+=jt::test_grepnumber("$workdir/out","distance of spin densitie","2: *([^ ]*)",17.14035,0.001);
jt::stageresult($workdir,$result,"1");
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp2.xml","$workdir/inp.xml");
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/MCD_SPEC.-");
$result+=jt::test_fileexists("$workdir/MCD_SPEC.+");
$result+=jt::test_fileexists("$workdir/MCD_SPEC.0");
$result+=jt::test_grepexists("$workdir/MCD_SPEC.-","60.002");
$result+=jt::test_grepexists("$workdir/MCD_SPEC.-","0.0071");
$result+=jt::test_grepexists("$workdir/MCD_SPEC.-","58.005");
$result+=jt::test_grepexists("$workdir/MCD_SPEC.-","0.0403");
$result+=jt::test_grepexists("$workdir/MCD_SPEC.-","57.004");
$result+=jt::test_grepexists("$workdir/MCD_SPEC.-","0.0543");
$result+=jt::test_grepexists("$workdir/MCD_SPEC.+","60.002");
$result+=jt::test_grepexists("$workdir/MCD_SPEC.+","0.0134");
$result+=jt::test_grepexists("$workdir/MCD_SPEC.+","58.005");
$result+=jt::test_grepexists("$workdir/MCD_SPEC.+","0.0348");
$result+=jt::test_grepexists("$workdir/MCD_SPEC.+","57.004");
$result+=jt::test_grepexists("$workdir/MCD_SPEC.+","0.0357");
$result+=jt::test_grepexists("$workdir/MCD_SPEC.0","60.002");
$result+=jt::test_grepexists("$workdir/MCD_SPEC.0","0.0155");
$result+=jt::test_grepexists("$workdir/MCD_SPEC.0","58.005");
$result+=jt::test_grepexists("$workdir/MCD_SPEC.0","0.0502");
$result+=jt::test_grepexists("$workdir/MCD_SPEC.0","57.004");
$result+=jt::test_grepexists("$workdir/MCD_SPEC.0","0.0445");
jt::stageresult($workdir,$result,"2");
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