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Commit 663597ac authored by Gregor Michalicek's avatar Gregor Michalicek
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Added test for charge density plotting

parent cb7addcb
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tests/CMakeLists.txt
View file @ 663597ac
......@@ -3,7 +3,7 @@ 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 PTO PTOXML Fe_fcc Fe_fccXML
Fe_1l_SOC Fe_1l_SOCXML PTO-SOC PTO-SOCXML Fe_bct_SOC Fe_bct_SOCXML
GaAsMultiUForceXML TiO2eels)
GaAsMultiUForceXML TiO2eels SiFilmSlicePlotXML)
#Check if all tests (including those running for a long time) should be executed
if (all_tests)
......
tests/tests/SiFilmSlicePlotXML/files/inp-2.xml 0 → 100644
View file @ 663597ac
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.28">
<comment>
Si (111) film 6 layers
</comment>
<calculationSetup>
<cutoffs Kmax="3.60000000" Gmax="11.00000000" GmaxXC="9.20000000" numbands="0"/>
<scfLoop itmax="1" minDistance=".00000000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="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"/>
<expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="24.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointMesh nx="3" ny="3" nz="1" gamma="F"/>
</bzIntegration>
<energyParameterLimits ellow="-.80000000" elup=".50000000"/>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<filmLattice scale="1.00000000" latnam="hx3" dVac="18.28000000" dTilda="21.47000000">
<a1>7.3102000000</a1>
<vacuumEnergyParameters vacuum="1" spinUp="-.25000000" spinDown="-.25000000"/>
</filmLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Si-1" element="Si" atomicNumber="14" coreStates="4" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.16000000" gridPoints="521" logIncrement=".02200000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="3" p="3" d="3" f="4"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Si-1">
<filmPos label=" 1">.0000000000 .0000000000 6.7148425000</filmPos>
<filmPos label=" 6">.0000000000 .0000000000 -6.7148425000</filmPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Si-1">
<filmPos label=" 2">-1.000/3.000 1.000/3.000 5.2226555000</filmPos>
<filmPos label=" 5">1.000/3.000 -1.000/3.000 -5.2226555000</filmPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Si-1">
<filmPos label=" 3">-1.000/3.000 1.000/3.000 .7460935000</filmPos>
<filmPos label=" 4">1.000/3.000 -1.000/3.000 -.7460935000</filmPos>
<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=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
<plotting iplot="T" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval="-0.28" maxEigenval="-0.14" nnne="0" pallst="T"/>
<specialOutput eonly="F" bmt="F"/>
</output>
</fleurInput>
tests/tests/SiFilmSlicePlotXML/files/inp.xml 0 → 100644
View file @ 663597ac
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.28">
<comment>
Si (111) film 6 layers
</comment>
<calculationSetup>
<cutoffs Kmax="3.60000000" Gmax="11.00000000" GmaxXC="9.20000000" numbands="0"/>
<scfLoop itmax="1" minDistance=".00000000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="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"/>
<expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="24.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointMesh nx="3" ny="3" nz="1" gamma="F"/>
</bzIntegration>
<energyParameterLimits ellow="-.80000000" elup=".50000000"/>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<filmLattice scale="1.00000000" latnam="hx3" dVac="18.28000000" dTilda="21.47000000">
<a1>7.3102000000</a1>
<vacuumEnergyParameters vacuum="1" spinUp="-.25000000" spinDown="-.25000000"/>
</filmLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Si-1" element="Si" atomicNumber="14" coreStates="4" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.16000000" gridPoints="521" logIncrement=".02200000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="3" p="3" d="3" f="4"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Si-1">
<filmPos label=" 1">.0000000000 .0000000000 6.7148425000</filmPos>
<filmPos label=" 6">.0000000000 .0000000000 -6.7148425000</filmPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Si-1">
<filmPos label=" 2">-1.000/3.000 1.000/3.000 5.2226555000</filmPos>
<filmPos label=" 5">1.000/3.000 -1.000/3.000 -5.2226555000</filmPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Si-1">
<filmPos label=" 3">-1.000/3.000 1.000/3.000 .7460935000</filmPos>
<filmPos label=" 4">1.000/3.000 -1.000/3.000 -.7460935000</filmPos>
<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=".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"/>
</output>
</fleurInput>
tests/tests/SiFilmSlicePlotXML/files/plot_inp 0 → 100644
View file @ 663597ac
1,xsf=T
&PLOT twodim=f,cartesian=f
vec1(1)=1.0 vec1(2)=0.0 vec1(3)=0.0
vec2(1)=0.0 vec2(2)=1.0 vec2(3)=0.0
vec3(1)=0.0 vec3(2)=0.0 vec3(3)=1.0
grid(1)=10 grid(2)=10 grid(3)=30
zero(1)=0.0 zero(2)=0.0 zero(3)=-0.5
filename ='plot' /
tests/tests/SiFilmSlicePlotXML/files/sym.out 0 → 100644
View file @ 663597ac
12 6 T ! 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 0 0 0.00000
1 -1 0 0.00000
0 0 1 0.00000
! 4
0 -1 0 0.00000
-1 0 0 0.00000
0 0 1 0.00000
! 5
-1 1 0 0.00000
-1 0 0 0.00000
0 0 1 0.00000
! 6
-1 1 0 0.00000
0 1 0 0.00000
0 0 1 0.00000
! 7
-1 0 0 0.00000
0 -1 0 0.00000
0 0 -1 0.00000
! 8
0 1 0 0.00000
-1 1 0 0.00000
0 0 -1 0.00000
! 9
-1 0 0 0.00000
-1 1 0 0.00000
0 0 -1 0.00000
! 10
0 1 0 0.00000
1 0 0 0.00000
0 0 -1 0.00000
! 11
1 -1 0 0.00000
1 0 0 0.00000
0 0 -1 0.00000
! 12
1 -1 0 0.00000
0 -1 0 0.00000
0 0 -1 0.00000
tests/tests/SiFilmSlicePlotXML/test.desc 0 → 100644
View file @ 663597ac
$test_name="Fleur Si film slice plot";
$test_code="Fleur";
$test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density and perform a single iteration.
2.Generate a slice plot.
EOF
;
tests/tests/SiFilmSlicePlotXML/test.run1 0 → 100644
View file @ 663597ac
#juDFT Testscript
jt::copyfile("files/inp.xml",$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("$workdir/cdn.hdf"));
jt::stageresult($workdir,$result,"1");
tests/tests/SiFilmSlicePlotXML/test.run2 0 → 100644
View file @ 663597ac
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp-2.xml","$workdir/inp.xml");
jt::copyfile("files/plot_inp",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/plot.xsf");
# unit cell
$result+=jt::test_grepexists("$workdir/plot.xsf",".0000000 .0000000 11.36143");
$result+=jt::test_grepexists("$workdir/plot.xsf","1.93419");
# atom positions
$result+=jt::test_grepexists("$workdir/plot.xsf","3.35012");
$result+=jt::test_grepexists("$workdir/plot.xsf",".39481");
$result+=jt::test_grepexists("$workdir/plot.xsf","2.23341");
# density values
$result+=jt::test_grepexists("$workdir/plot.xsf","2.080016533"); # line 24
$result+=jt::test_grepexists("$workdir/plot.xsf","1.275465708"); # line 289
$result+=jt::test_grepexists("$workdir/plot.xsf","7.987664739"); # line 521
$result+=jt::test_grepexists("$workdir/plot.xsf","10.2889422"); # line 523
$result+=jt::test_grepexists("$workdir/plot.xsf","1.367065648"); # line 3018
jt::stageresult($workdir,$result,"2");
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