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Commit 08b8a9c4 authored by Gregor Michalicek's avatar Gregor Michalicek
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Small bugfix in core spectrum IO + addition of TiO2eelsXML test

parent 0c9c9f3b
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Showing with 458 additions and 4 deletions
io/r_inpXML.F90
View file @ 08b8a9c4
......@@ -119,7 +119,7 @@ SUBROUTINE r_inpXML(&
REAL :: tauTemp(3,48)
REAL :: bk(3)
LOGICAL :: flipSpin, l_eV, invSym, l_qfix, relaxX, relaxY, relaxZ
LOGICAL :: l_vca, coreConfigPresent, l_enpara, l_orbcomp
LOGICAL :: l_vca, coreConfigPresent, l_enpara, l_orbcomp, tempBool
REAL :: magMom, radius, logIncrement, qsc(3), latticeScale, dr
REAL :: aTemp, zp, rmtmax, sumWeight, ldau_u(4), ldau_j(4), tempReal
REAL :: weightScale, eParamUp, eParamDown
......@@ -1794,12 +1794,15 @@ SUBROUTINE r_inpXML(&
END IF
IF (numberNodes.EQ.1) THEN
coreSpecInput%verb = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@verbose'))
coreSpecInput%verb = 0
tempBool = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@verbose'))
IF(tempBool) coreSpecInput%verb = 1
coreSpecInput%ek0 = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@eKin'))
coreSpecInput%atomType = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@atomType'))
coreSpecInput%lx = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@lmax'))
coreSpecInput%edge = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@edgeType')))
coreSpecInput%edgeidx = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@edgeIndex'))
coreSpecInput%edgeidx(:) = 0
coreSpecInput%edgeidx(1) = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@edgeIndex'))
coreSpecInput%emn = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@eMin'))
coreSpecInput%emx = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@eMax'))
tempInt = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@numPoints'))
......
tests/CMakeLists.txt
View file @ 08b8a9c4
......@@ -4,7 +4,7 @@ set(SerialParallelTests CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML
Fe_bct Fe_bctXML PTO PTOXML Fe_1l_SOC Fe_1l_SOCXML PTO-SOC PTO-SOCXML Fe_bct_SOC Fe_bct_SOCXML
GaAsMultiUForceXML SiFilmSlicePlotXML)
set(SerialOnlyTests Fe_bct_LO Fe_bct_LOXML Fe_fcc Fe_fccXML TiO2eels)
set(SerialOnlyTests Fe_bct_LO Fe_bct_LOXML Fe_fcc Fe_fccXML TiO2eels TiO2eelsXML)
set(Testdirs ${SerialParallelTests} ${SerialOnlyTests})
set(ParTestdirs ${SerialParallelTests})
......
tests/tests/TiO2eelsXML/files/fort.37 0 → 100644
View file @ 08b8a9c4
0 1 430.098 4.3808E-03 0.0000E+00 5.3804E-03 0.0000E+00
0 1 431.098 1.1145E-03 0.0000E+00 2.2368E-03 0.0000E+00
0 1 432.098 5.4398E-07 0.0000E+00 2.4874E-06 0.0000E+00
0 1 433.098 5.7937E-15 0.0000E+00 3.4247E-14 0.0000E+00
0 1 434.098 2.8353E-27 0.0000E+00 1.4684E-26 0.0000E+00
0 1 435.098 8.8574E-14 0.0000E+00 4.1369E-13 0.0000E+00
0 1 436.098 2.1025E-05 0.0000E+00 9.0098E-05 0.0000E+00
0 1 437.098 4.6458E-02 0.0000E+00 1.4574E-01 0.0000E+00
0 1 438.098 1.9176E-01 0.0000E+00 2.2600E-01 0.0000E+00
0 1 439.098 7.0534E-02 0.0000E+00 1.1324E-01 0.0000E+00
0 1 440.098 7.8333E-02 0.0000E+00 3.2395E-01 0.0000E+00
0 1 441.098 7.8703E-02 0.0000E+00 1.5333E-01 0.0000E+00
0 1 442.098 2.8849E-02 0.0000E+00 1.2373E-01 0.0000E+00
0 1 443.098 8.9866E-04 0.0000E+00 5.0424E-03 0.0000E+00
0 1 444.098 4.6961E-03 0.0000E+00 1.9480E-02 0.0000E+00
0 1 445.098 1.7447E-03 0.0000E+00 1.9236E-03 0.0000E+00
0 1 446.098 7.4332E-03 0.0000E+00 7.6095E-03 0.0000E+00
1 1 430.098 6.3784E-02 0.0000E+00 3.5411E-02 0.0000E+00
1 1 431.098 1.4520E-02 0.0000E+00 1.4683E-02 0.0000E+00
1 1 432.098 3.7277E-06 0.0000E+00 1.6287E-05 0.0000E+00
1 1 433.098 2.0842E-14 0.0000E+00 2.2391E-13 0.0000E+00
1 1 434.098 1.7334E-26 0.0000E+00 9.6432E-26 0.0000E+00
1 1 435.098 6.6101E-13 0.0000E+00 2.7179E-12 0.0000E+00
1 1 436.098 1.7587E-04 0.0000E+00 5.9129E-04 0.0000E+00
1 1 437.098 5.1795E-01 0.0000E+00 9.5547E-01 0.0000E+00
1 1 438.098 3.0585E+00 0.0000E+00 1.4812E+00 0.0000E+00
1 1 439.098 1.0505E+00 0.0000E+00 7.4181E-01 0.0000E+00
1 1 440.098 6.7892E-01 0.0000E+00 2.1229E+00 0.0000E+00
1 1 441.098 1.1043E+00 0.0000E+00 1.0042E+00 0.0000E+00
1 1 442.098 2.3789E-01 0.0000E+00 8.1016E-01 0.0000E+00
1 1 443.098 4.3919E-03 0.0000E+00 3.2996E-02 0.0000E+00
1 1 444.098 4.0029E-02 0.0000E+00 1.2750E-01 0.0000E+00
1 1 445.098 2.6406E-02 0.0000E+00 1.2632E-02 0.0000E+00
1 1 446.098 1.1761E-01 0.0000E+00 4.9857E-02 0.0000E+00
tests/tests/TiO2eelsXML/files/inp-2.xml 0 → 100644
View file @ 08b8a9c4
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.28">
<comment>
TiO2 Rutile
</comment>
<calculationSetup>
<cutoffs Kmax="3.80000000" Gmax="9.0" GmaxXC="8.00000000" numbands="40"/>
<scfLoop itmax="1" minDistance=".00000000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="99"/>
<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"/>
<nocoParams l_ss="F" l_mperp="F" l_constr="F" l_disp="F" sso_opt="FFF" mix_b=".00000000" thetaJ=".00000000" nsh="0">
<qss>.0000000000 .0000000000 .0000000000</qss>
</nocoParams>
<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="44.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointList posScale="1.00000000" weightScale="1.00000000" count="2">
<kPoint weight=" 0.500000"> 0.250000 0.250000 0.375000</kPoint>
<kPoint weight=" 0.500000"> 0.250000 0.250000 0.125000</kPoint>
</kPointList>
</bzIntegration>
<energyParameterLimits ellow="-1.80000000" elup="1.00000000"/>
</calculationSetup>
<cell>
<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 .5000000000</row-1>
<row-2>0 1 0 .5000000000</row-2>
<row-3>0 0 -1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .5000000000</row-1>
<row-2>0 -1 0 .5000000000</row-2>
<row-3>0 0 1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .5000000000</row-1>
<row-2>1 0 0 .5000000000</row-2>
<row-3>0 0 1 .5000000000</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 .5000000000</row-1>
<row-2>-1 0 0 .5000000000</row-2>
<row-3>0 0 1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .5000000000</row-1>
<row-2>-1 0 0 .5000000000</row-2>
<row-3>0 0 -1 .5000000000</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 .5000000000</row-1>
<row-2>0 -1 0 .5000000000</row-2>
<row-3>0 0 -1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .5000000000</row-1>
<row-2>0 1 0 .5000000000</row-2>
<row-3>0 0 1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .5000000000</row-1>
<row-2>1 0 0 .5000000000</row-2>
<row-3>0 0 -1 .5000000000</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>
<bulkLattice scale="1.0000000000" latnam="squ">
<a1>8.6814053800</a1>
<c>5.5917019000</c>
</bulkLattice>
</cell>
<xcFunctional name="pw91" relativisticCorrections="F"/>
<atomSpecies>
<species name="Ti-1" element="Ti" atomicNumber="22" coreStates="5" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.28000000" gridPoints="757" logIncrement=".01500000"/>
<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-2" element="O" atomicNumber="8" coreStates="1" magMom=".00000000" flipSpin="T">
<mtSphere radius="1.29000000" gridPoints="429" logIncrement=".02400000"/>
<atomicCutoffs lmax="6" lnonsphr="4"/>
<energyParameters s="2" p="2" d="3" f="4"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Ti-1">
<relPos label=" 1">.0000000000 .0000000000 .0000000000</relPos>
<relPos label=" 2">1.000/2.000 1.000/2.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
<nocoParams l_relax="F" l_magn="F" M=".00000000" alpha=".00000000" beta=".00000000" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
<atomGroup species="O-2">
<relPos label=" 3">.3060000000 .3060000000 .0000000000</relPos>
<relPos label=" 4">-.3060000000 -.3060000000 .0000000000</relPos>
<relPos label=" 5">.1940000000 -.1940000000 1.000/2.000</relPos>
<relPos label=" 6">-.1940000000 .1940000000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
<nocoParams l_relax="F" l_magn="F" M=".00000000" alpha=".00000000" beta=".00000000" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
</atomGroups>
<output dos="T" band="F" vacdos="F" slice="F" coreSpec="T">
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="-1" 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"/>
<coreSpectrum eKin="300.0" atomType="1" lmax="2" edgeType="L" edgeIndex="3" eMin="-1.0" eMax="15.0" numPoints="17" verbose="T" />
</output>
</fleurInput>
tests/tests/TiO2eelsXML/files/inp.xml 0 → 100644
View file @ 08b8a9c4
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.28">
<comment>
TiO2 Rutile
</comment>
<calculationSetup>
<cutoffs Kmax="3.80000000" Gmax="9.0" GmaxXC="8.00000000" numbands="40"/>
<scfLoop itmax="1" minDistance=".00000000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="99"/>
<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"/>
<nocoParams l_ss="F" l_mperp="F" l_constr="F" l_disp="F" sso_opt="FFF" mix_b=".00000000" thetaJ=".00000000" nsh="0">
<qss>.0000000000 .0000000000 .0000000000</qss>
</nocoParams>
<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="44.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointList posScale="1.00000000" weightScale="1.00000000" count="2">
<kPoint weight=" 0.500000"> 0.250000 0.250000 0.375000</kPoint>
<kPoint weight=" 0.500000"> 0.250000 0.250000 0.125000</kPoint>
</kPointList>
</bzIntegration>
<energyParameterLimits ellow="-1.80000000" elup="1.00000000"/>
</calculationSetup>
<cell>
<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 .5000000000</row-1>
<row-2>0 1 0 .5000000000</row-2>
<row-3>0 0 -1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>1 0 0 .5000000000</row-1>
<row-2>0 -1 0 .5000000000</row-2>
<row-3>0 0 1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .5000000000</row-1>
<row-2>1 0 0 .5000000000</row-2>
<row-3>0 0 1 .5000000000</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 .5000000000</row-1>
<row-2>-1 0 0 .5000000000</row-2>
<row-3>0 0 1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>0 1 0 .5000000000</row-1>
<row-2>-1 0 0 .5000000000</row-2>
<row-3>0 0 -1 .5000000000</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 .5000000000</row-1>
<row-2>0 -1 0 .5000000000</row-2>
<row-3>0 0 -1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>-1 0 0 .5000000000</row-1>
<row-2>0 1 0 .5000000000</row-2>
<row-3>0 0 1 .5000000000</row-3>
</symOp>
<symOp>
<row-1>0 -1 0 .5000000000</row-1>
<row-2>1 0 0 .5000000000</row-2>
<row-3>0 0 -1 .5000000000</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>
<bulkLattice scale="1.0000000000" latnam="squ">
<a1>8.6814053800</a1>
<c>5.5917019000</c>
</bulkLattice>
</cell>
<xcFunctional name="pw91" relativisticCorrections="F"/>
<atomSpecies>
<species name="Ti-1" element="Ti" atomicNumber="22" coreStates="5" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.28000000" gridPoints="757" logIncrement=".01500000"/>
<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-2" element="O" atomicNumber="8" coreStates="1" magMom=".00000000" flipSpin="T">
<mtSphere radius="1.29000000" gridPoints="429" logIncrement=".02400000"/>
<atomicCutoffs lmax="6" lnonsphr="4"/>
<energyParameters s="2" p="2" d="3" f="4"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Ti-1">
<relPos label=" 1">.0000000000 .0000000000 .0000000000</relPos>
<relPos label=" 2">1.000/2.000 1.000/2.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
<nocoParams l_relax="F" l_magn="F" M=".00000000" alpha=".00000000" beta=".00000000" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
<atomGroup species="O-2">
<relPos label=" 3">.3060000000 .3060000000 .0000000000</relPos>
<relPos label=" 4">-.3060000000 -.3060000000 .0000000000</relPos>
<relPos label=" 5">.1940000000 -.1940000000 1.000/2.000</relPos>
<relPos label=" 6">-.1940000000 .1940000000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
<nocoParams l_relax="F" l_magn="F" M=".00000000" alpha=".00000000" beta=".00000000" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
</atomGroups>
<output dos="T" band="F" vacdos="F" slice="F" coreSpec="F">
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="-1" 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"/>
<coreSpectrum eKin="300.0" atomType="1" lmax="2" edgeType="L" edgeIndex="3" eMin="-1.0" eMax="15.0" numPoints="17" verbose="F" />
</output>
</fleurInput>
tests/tests/TiO2eelsXML/files/readme.txt 0 → 100644
View file @ 08b8a9c4
This test is for the EELS code path. It compares several values in the generated fort.37
file with those in the reference file provided in this folder.
tests/tests/TiO2eelsXML/files/sym.out 0 → 100644
View file @ 08b8a9c4
16 16 F ! 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 0.50000
0 1 0 0.50000
0 0 -1 0.50000
! 4
1 0 0 0.50000
0 -1 0 0.50000
0 0 1 0.50000
! 5
0 -1 0 0.50000
1 0 0 0.50000
0 0 1 0.50000
! 6
-1 0 0 0.00000
0 -1 0 0.00000
0 0 1 0.00000
! 7
0 1 0 0.50000
-1 0 0 0.50000
0 0 1 0.50000
! 8
0 1 0 0.50000
-1 0 0 0.50000
0 0 -1 0.50000
! 9
0 -1 0 0.00000
-1 0 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 0 0 0.00000
0 1 0 0.00000
0 0 -1 0.00000
! 12
1 0 0 0.50000
0 -1 0 0.50000
0 0 -1 0.50000
! 13
-1 0 0 0.50000
0 1 0 0.50000
0 0 1 0.50000
! 14
0 -1 0 0.50000
1 0 0 0.50000
0 0 -1 0.50000
! 15
0 1 0 0.00000
1 0 0 0.00000
0 0 -1 0.00000
! 16
0 -1 0 0.00000
-1 0 0 0.00000
0 0 1 0.00000
tests/tests/TiO2eelsXML/test.desc 0 → 100644
View file @ 08b8a9c4
$test_name="Fleur TiO2 EELS spectrum XML";
$test_code="Fleur";
$test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density and run a single iteration
2.Generate EELS spectrum and compare some values
EOF
;
tests/tests/TiO2eelsXML/test.run1 0 → 100644
View file @ 08b8a9c4
#juDFT Testscript
jt::copyfile("files/inp.xml",$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,$result,"1");
tests/tests/TiO2eelsXML/test.run2 0 → 100644
View file @ 08b8a9c4
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp-2.xml","$workdir/inp.xml");
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_grepexists("$workdir/fort.37","435.09");
$result+=jt::test_grepexists("$workdir/fort.37","1.917");
$result+=jt::test_grepexists("$workdir/fort.37","438.09");
$result+=jt::test_grepexists("$workdir/fort.37","1.050");
$result+=jt::test_grepexists("$workdir/fort.37","2.236");
$result+=jt::test_grepexists("$workdir/fort.37","3.299");
$result+=jt::test_grepexists("$workdir/fort.37"," 0 1 430.09");
$result+=jt::test_grepexists("$workdir/fort.37"," 1 1 446.09");
jt::stageresult($workdir,$result,"2");
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