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Commit 2702bce3 authored by Gregor Michalicek's avatar Gregor Michalicek
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Added PTO-SOCXML test. Works.

parent b7c7cf00
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tests/CMakeLists.txt
View file @ 2702bce3
......@@ -2,7 +2,7 @@ enable_testing()
set(Testdirs CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML Fe_bct_LO Fe_bct_LOXML Fe_bct Fe_bctXML NiO_ldau NiO_ldauXML PTO PTOXML Fe_fcc Fe_fccXML)
set(Testdirs_INVS CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML)
set(Testdirs_SOC Bi2Te3 Bi2Te3XML Fe_1l_SOC Fe_1l_SOCXML PTO-SOC Fe_bct_SOC)
set(Testdirs_SOC Bi2Te3 Bi2Te3XML Fe_1l_SOC Fe_1l_SOCXML PTO-SOC PTO-SOCXML Fe_bct_SOC)
#The serial tests
if (${Fleur_uses_serial})
......
tests/tests/PTO-SOCXML/files/enpara 0 → 100644
View file @ 2702bce3
energy parameters for window 1 spin 1 mix= 1.000000
atom s p d f
--> 1 0.12667 0.07402 -0.14552 0.09517 change: FFFF skiplo: 5
--> lo -0.20895
--> change F
--> 2 0.04350 0.05213 0.06354 0.08310 change: FFFF skiplo: 3
--> lo -0.90916
--> change F
--> 3 0.02923 0.08027 0.06808 0.07446 change: FFFF skiplo: 0
--> 4 0.05810 0.08706 0.08709 0.08549 change: FFFF skiplo: 0
tests/tests/PTO-SOCXML/files/inp.xml 0 → 100644
View file @ 2702bce3
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.27">
<comment>
PTO
</comment>
<calculationSetup>
<cutoffs Kmax="4.50000000" Gmax="12.00000000" 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="T" 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="42.00000000" mode="hist" fermiSmearingEnergy=".00331000">
<kPointCount count="1" gamma="F"/>
</bzIntegration>
<energyParameterLimits ellow="-1.80000000" elup="1.00000000"/>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<bulkLattice scale="1.000000000000" latnam="squ">
<a1>7.478561680000</a1>
<c>7.987106080000</c>
</bulkLattice>
</cell>
<xcFunctional name="wc" relativisticCorrections="F"/>
<atomSpecies>
<species name="Pb-1" element="Pb" atomicNumber="82" coreStates="19" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.10000000" gridPoints="853" logIncrement=".01600000"/>
<atomicCutoffs lmax="12" lnonsphr="8"/>
<energyParameters s="6" p="6" d="6" f="5"/>
<lo type="SCLO" l="2" n="5" eDeriv="0"/>
</species>
<species name="Ti-2" element="Ti" atomicNumber="22" coreStates="5" magMom=".00000000" flipSpin="T">
<mtSphere radius="1.95000000" gridPoints="517" logIncrement=".02300000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="3" f="4"/>
<lo type="SCLO" l="1" n="3" eDeriv="0"/>
</species>
<species name="O-3" element="O" atomicNumber="8" coreStates="1" magMom=".00000000" flipSpin="T">
<mtSphere radius="1.35000000" gridPoints="293" logIncrement=".03500000"/>
<atomicCutoffs lmax="6" lnonsphr="4"/>
<energyParameters s="2" p="2" d="3" f="4"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Pb-1">
<relPos>.000000000000/2.000000000000 .000000000000/2.000000000000 1.000000000000/2.000000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Ti-2">
<relPos>.500000000000 .500000000000 .035000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="O-3">
<relPos>.500000000000 .000000000000 .113000000000</relPos>
<relPos>.000000000000 .500000000000 .113000000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="O-3">
<relPos>.500000000000 .500000000000 -.396000000000</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/PTO-SOCXML/files/sym.out 0 → 100644
View file @ 2702bce3
8 8 T ! nop,nop2,symor
! 1
1 0 0 0.00000
0 1 0 0.00000
0 0 1 0.00000
! 2
-1 0 0 0.00000
0 1 0 0.00000
0 0 1 0.00000
! 3
1 0 0 0.00000
0 -1 0 0.00000
0 0 1 0.00000
! 4
-1 0 0 0.00000
0 -1 0 0.00000
0 0 1 0.00000
! 5
0 -1 0 0.00000
-1 0 0 0.00000
0 0 1 0.00000
! 6
0 -1 0 0.00000
1 0 0 0.00000
0 0 1 0.00000
! 7
0 1 0 0.00000
-1 0 0 0.00000
0 0 1 0.00000
! 8
0 1 0 0.00000
1 0 0 0.00000
0 0 1 0.00000
tests/tests/PTO-SOCXML/test.desc 0 → 100644
View file @ 2702bce3
$test_name="PTO one iteration with SOC (XML codepath)";
$test_code="Fleur";
%test_requirements=("SOC",1,"complex",1);
$test_stages=1;
$test_desc=<<EOF
Simple test of Fleur with one step:
1.Generate a starting density and run a single iteration and test for ef, total energy
Uses: SOC, LOs
EOF
;
tests/tests/PTO-SOCXML/test.run1 0 → 100644
View file @ 2702bce3
#juDFT Testscript
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::copyfile("files/enpara",$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","bandgap",".*: *([^ ]*)",0.1777,0.001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-22006.6532375,0.01);
jt::stageresult($workdir,$result,"1");
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