Skip to content

GitLab

fleur
fleur
Commit 663597ac authored by Gregor Michalicek's avatar Gregor Michalicek
Browse files
Options

Added test for charge density plotting

parent cb7addcb
Hide whitespace changes
Inline Side-by-side
Showing with 226 additions and 1 deletion
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");
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment