add new hybrid test MnHybridNoinv for magnetism & noinv

parent ac6d77f5
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.30">
<comment>
tet mang
</comment>
<calculationSetup>
<cutoffs Kmax="3.0000000" Gmax="8.50000000" GmaxXC="6.50000000" numbands="200"/>
<scfLoop itmax="2" minDistance=".001000" 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="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F"/>
<prodBasis gcutm="2.90000000" tolerance=".00010000" ewaldlambda="3" lexp="16" bands="180"/>
<expertModes gw="0" secvar="F"/>
<geometryOptimization l_f="F" forcealpha="1.00000000" forcemix="BFGS" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="30.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointList name="default" count="6">
<kPoint weight=" 1.0000000000000"> 0.0000000000000 0.0000000000000 0.0000000000000</kPoint>
<kPoint weight=" 1.0000000000000"> 0.0000000000000 0.0000000000000 0.5000000000000</kPoint>
<kPoint weight=" 2.0000000000000"> 0.0000000000000 0.5000000000000 0.0000000000000</kPoint>
<kPoint weight=" 2.0000000000000"> 0.0000000000000 0.5000000000000 0.5000000000000</kPoint>
<kPoint weight=" 1.0000000000000"> 0.5000000000000 0.5000000000000 0.0000000000000</kPoint>
<kPoint weight=" 1.0000000000000"> 0.5000000000000 0.5000000000000 0.5000000000000</kPoint>
</kPointList>
</bzIntegration>
<energyParameterLimits ellow="-3.80000000" elup="11.00000000"/>
<symmetryOperations>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 0 1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .0000000000</row-1>
<row-2>0 -1 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>-1 0 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .0000000000</row-1>
<row-2>1 0 0 .0000000000</row-2>
<row-3>0 0 -1 .0000000000</row-3>
</symOp>
</symmetryOperations>
</calculationSetup>
<cell>
<bulkLattice scale="1.0000000000">
<bravaisMatrix>
<row-1> 4.8044730400 0.0000000000 0.0000000000</row-1>
<row-2> 0.0000000000 4.8044730400 0.0000000000</row-2>
<row-3> 0.0000000000 0.0000000000 6.7945508635</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<xcFunctional name="pbe0" relativisticCorrections="F"/>
<atomSpecies>
<species name="Mn-1" element="Mn" atomicNumber="25" flipSpinPhi=".00000000" flipSpinTheta=".00000000" flipSpinScale="F">
<mtSphere radius="2.34000000" gridPoints="661" logIncrement=".01800000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<electronConfig>
<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2)</coreConfig>
<valenceConfig>(3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2)</valenceConfig>
<stateOccupation state="(3d3/2)" spinUp="2.65000000" spinDown="1.3500000"/>
<stateOccupation state="(3d5/2)" spinUp="1.00000000" spinDown="0.0000000"/>
</electronConfig>
<energyParameters s="4" p="4" d="3" f="4"/>
<prodBasis lcutm="4" lcutwf="8" select="4 0 4 2"/>
<lo type="SCLO" l="0" n="3" eDeriv="0"/>
<lo type="SCLO" l="1" n="3" eDeriv="0"/>
</species>
<species name="Mn-2" element="Mn" atomicNumber="25" flipSpinPhi=".00000000" flipSpinTheta=".00000000" flipSpinScale="F">
<mtSphere radius="2.34000000" gridPoints="661" logIncrement=".01800000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<electronConfig>
<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2)</coreConfig>
<valenceConfig>(3s1/2) (3p1/2) (3p3/2) (4s1/2) (3d3/2) (3d5/2)</valenceConfig>
<stateOccupation state="(3d3/2)" spinUp="1.35000000" spinDown="2.6500000"/>
<stateOccupation state="(3d5/2)" spinUp="0.00000000" spinDown="1.0000000"/>
</electronConfig>
<energyParameters s="4" p="4" d="3" f="4"/>
<prodBasis lcutm="4" lcutwf="8" select="4 0 4 2"/>
<lo type="SCLO" l="0" n="3" eDeriv="0"/>
<lo type="SCLO" l="1" n="3" eDeriv="0"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Mn-1">
<relPos label=" 1">.0000000000 .0000000000 .0000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Mn-2">
<relPos label=" 2">1.000/2.000 1.000/2.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</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=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
<unfoldingBand unfoldBand="F" supercellX="1" supercellY="1" supercellZ="1"/>
<plotting iplot="0"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<magneticCircularDichroism energyLo="-10.00000000" energyUp=".00000000"/>
</output>
<!-- We include the file relax.inp here to enable relaxations (see documentation) -->
<xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="relax.xml"> <xi:fallback/> </xi:include>
</fleurInput>
$test_name="Fleur Mn Hybrid Noinv";
$test_code="Fleur";
$test_stages=1;
$test_desc=<<EOF
Simple test of Fleur with XML input with one step:
1.Generate a starting density and run 2 HF iterations and compare total energies and other quantities
EOF
;
#juDFT Testscript
jt::copyfile("files/inp.xml",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
# Test of total energy from 1st HF iteration
# old fleur result: -1063.8587731760, new fleur result: -1063.8587731477
$result=jt::test_grepnumber("$workdir/out",
"HF total energy="," *= *([^ ]*)",
-2317.1756358345,0.000001);
$result+=jt::test_grepexists("$workdir/out",
"HF total energy.*-2317.16697943");
# Test of bandgap from 2nd HF iteration
$result+=jt::test_grepnumber("$workdir/out",
"bandgap :",
" *: *([^ ]*) htr",
0.087531,0.0001);
# Test mm form 2nd HF iteration
$result+=jt::test_grepnumber("$workdir/out",
"\-\-> mm 1",
"\-\-> mm 1\s*([^\s]*)",
2.47449,0.0001);
$result+=jt::test_grepnumber("$workdir/out",
"> mm 2",
".*:\s*()[^\s]* htr)",
-2.47449,0.0001);
jt::stageresult($workdir,$result,"1");
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