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fleur
fleur
Commits
08b8a9c4
Commit
08b8a9c4
authored
Sep 26, 2017
by
Gregor Michalicek
Browse files
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Small bugfix in core spectrum IO + addition of TiO2eelsXML test
parent
0c9c9f3b
Changes
10
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10 changed files
with
458 additions
and
4 deletions
+458
-4
io/r_inpXML.F90
io/r_inpXML.F90
+6
-3
tests/CMakeLists.txt
tests/CMakeLists.txt
+1
-1
tests/tests/TiO2eelsXML/files/fort.37
tests/tests/TiO2eelsXML/files/fort.37
+38
-0
tests/tests/TiO2eelsXML/files/inp-2.xml
tests/tests/TiO2eelsXML/files/inp-2.xml
+152
-0
tests/tests/TiO2eelsXML/files/inp.xml
tests/tests/TiO2eelsXML/files/inp.xml
+152
-0
tests/tests/TiO2eelsXML/files/readme.txt
tests/tests/TiO2eelsXML/files/readme.txt
+4
-0
tests/tests/TiO2eelsXML/files/sym.out
tests/tests/TiO2eelsXML/files/sym.out
+65
-0
tests/tests/TiO2eelsXML/test.desc
tests/tests/TiO2eelsXML/test.desc
+9
-0
tests/tests/TiO2eelsXML/test.run1
tests/tests/TiO2eelsXML/test.run1
+13
-0
tests/tests/TiO2eelsXML/test.run2
tests/tests/TiO2eelsXML/test.run2
+18
-0
No files found.
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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