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fleur
fleur
Commits
7ceebcf4
Commit
7ceebcf4
authored
Feb 14, 2020
by
Robin Hilgers
Browse files
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Browse Files
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Plain Diff
Added tests for FFN in GGA, LDA inlcuding flips of cdn at the x and y axis.
parent
394f24f4
Changes
15
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15 changed files
with
461 additions
and
3 deletions
+461
-3
tests/tests/Fe_bcc_FlipcdnXLDA/files/inp.xml
tests/tests/Fe_bcc_FlipcdnXLDA/files/inp.xml
+0
-0
tests/tests/Fe_bcc_FlipcdnXLDA/files/inp2.xml
tests/tests/Fe_bcc_FlipcdnXLDA/files/inp2.xml
+0
-0
tests/tests/Fe_bcc_FlipcdnXLDA/files/kpts.xml
tests/tests/Fe_bcc_FlipcdnXLDA/files/kpts.xml
+0
-0
tests/tests/Fe_bcc_FlipcdnXLDA/files/sym.xml
tests/tests/Fe_bcc_FlipcdnXLDA/files/sym.xml
+0
-0
tests/tests/Fe_bcc_FlipcdnXLDA/test.desc
tests/tests/Fe_bcc_FlipcdnXLDA/test.desc
+1
-1
tests/tests/Fe_bcc_FlipcdnXLDA/test.run1
tests/tests/Fe_bcc_FlipcdnXLDA/test.run1
+0
-0
tests/tests/Fe_bcc_FlipcdnXLDA/test.run2
tests/tests/Fe_bcc_FlipcdnXLDA/test.run2
+0
-0
tests/tests/Fe_bcc_FlipcdnYGGA/files/inp.xml
tests/tests/Fe_bcc_FlipcdnYGGA/files/inp.xml
+73
-0
tests/tests/Fe_bcc_FlipcdnYGGA/files/inp2.xml
tests/tests/Fe_bcc_FlipcdnYGGA/files/inp2.xml
+73
-0
tests/tests/Fe_bcc_FlipcdnYGGA/files/kpts.xml
tests/tests/Fe_bcc_FlipcdnYGGA/files/kpts.xml
+37
-0
tests/tests/Fe_bcc_FlipcdnYGGA/files/sym.xml
tests/tests/Fe_bcc_FlipcdnYGGA/files/sym.xml
+242
-0
tests/tests/Fe_bcc_FlipcdnYGGA/test.desc
tests/tests/Fe_bcc_FlipcdnYGGA/test.desc
+10
-0
tests/tests/Fe_bcc_FlipcdnYGGA/test.run1
tests/tests/Fe_bcc_FlipcdnYGGA/test.run1
+12
-0
tests/tests/Fe_bcc_FlipcdnYGGA/test.run2
tests/tests/Fe_bcc_FlipcdnYGGA/test.run2
+11
-0
tests/tests_old.cmake
tests/tests_old.cmake
+2
-2
No files found.
tests/tests/Fe_bcc_FlipcdnLDA/files/inp.xml
→
tests/tests/Fe_bcc_Flipcdn
X
LDA/files/inp.xml
View file @
7ceebcf4
File moved
tests/tests/Fe_bcc_FlipcdnLDA/files/inp2.xml
→
tests/tests/Fe_bcc_Flipcdn
X
LDA/files/inp2.xml
View file @
7ceebcf4
File moved
tests/tests/Fe_bcc_FlipcdnLDA/files/kpts.xml
→
tests/tests/Fe_bcc_Flipcdn
X
LDA/files/kpts.xml
View file @
7ceebcf4
File moved
tests/tests/Fe_bcc_FlipcdnLDA/files/sym.xml
→
tests/tests/Fe_bcc_Flipcdn
X
LDA/files/sym.xml
View file @
7ceebcf4
File moved
tests/tests/Fe_bcc_FlipcdnLDA/test.desc
→
tests/tests/Fe_bcc_Flipcdn
X
LDA/test.desc
View file @
7ceebcf4
$test_name="FeBCCFlip: Flipcdn and noco in MT tes";
$test_name="FeBCCFlip
X
: Flipcdn and noco in MT tes";
$test_code="Fleur";
$test_stages=2;
$test_desc=<<EOF
...
...
tests/tests/Fe_bcc_FlipcdnLDA/test.run1
→
tests/tests/Fe_bcc_Flipcdn
X
LDA/test.run1
View file @
7ceebcf4
File moved
tests/tests/Fe_bcc_FlipcdnLDA/test.run2
→
tests/tests/Fe_bcc_Flipcdn
X
LDA/test.run2
View file @
7ceebcf4
File moved
tests/tests/Fe_bcc_FlipcdnYGGA/files/inp.xml
0 → 100644
View file @
7ceebcf4
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput
fleurInputVersion=
"0.30"
>
<comment>
bcc Fe
</comment>
<calculationSetup>
<cutoffs
Kmax=
"3.50000000"
Gmax=
"10.50000000"
GmaxXC=
"10.50000000"
numbands=
"0"
/>
<scfLoop
itmax=
"1"
minDistance=
".00001000"
maxIterBroyd=
"99"
imix=
"Anderson"
alpha=
".05000000"
precondParam=
"0.0"
spinf=
"2.00000000"
/>
<coreElectrons
ctail=
"f"
frcor=
"F"
kcrel=
"0"
coretail_lmax=
"0"
/>
<magnetism
jspins=
"2"
l_noco=
"t"
swsp=
"F"
lflip=
"t"
/>
<soc
theta=
".00000000"
phi=
".00000000"
l_soc=
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spav=
"F"
/>
<nocoParams
l_ss=
"F"
l_mperp=
"t"
l_mtNocoPot=
"t"
l_constr=
"F"
mix_b=
".00000000"
>
<qss>
.0000000000 .0000000000 .0000000000
</qss>
</nocoParams>
<expertModes
gw=
"0"
secvar=
"F"
/>
<geometryOptimization
l_f=
"F"
forcealpha=
"1.00000000"
forcemix=
"BFGS"
epsdisp=
".00001000"
epsforce=
".00001000"
/>
<ldaU
l_linMix=
"F"
mixParam=
".100000"
spinf=
"2.000000"
/>
<bzIntegration
valenceElectrons=
"16.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<!-- k-points included here -->
<xi:include
xmlns:xi=
"http://www.w3.org/2001/XInclude"
href=
"kpts.xml"
>
</xi:include>
</bzIntegration>
<energyParameterLimits
ellow=
"-1.80000000"
elup=
"1.00000000"
/>
<!-- symmetry operations included here -->
<xi:include
xmlns:xi=
"http://www.w3.org/2001/XInclude"
href=
"sym.xml"
>
</xi:include>
</calculationSetup>
<cell>
<bulkLattice
scale=
"1.0000000000"
>
<bravaisMatrix>
<row-1>
5.4159572954 .0000000000 .0000000000
</row-1>
<row-2>
.0000000000 5.4159572954 .0000000000
</row-2>
<row-3>
.0000000000 .0000000000 5.4159572954
</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<xcFunctional
name=
"pbe"
relativisticCorrections=
"F"
/>
<atomSpecies>
<species
name=
"Fe-1"
element=
"Fe"
atomicNumber=
"26"
flipSpinPhi=
"Pi*.500000000"
flipSpinTheta=
"Pi*.500000000"
flipSpinScale=
"F"
>
<mtSphere
radius=
"2.29000000"
gridPoints=
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logIncrement=
".01600000"
/>
<atomicCutoffs
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lnonsphr=
"6"
/>
<electronConfig>
<coreConfig>
(1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2)
</coreConfig>
<valenceConfig>
(4s1/2) (3d3/2) (3d5/2)
</valenceConfig>
<stateOccupation
state=
"(3d3/2)"
spinUp=
"1.20000000"
spinDown=
"1.20000000"
/>
<stateOccupation
state=
"(3d5/2)"
spinUp=
"2.90000000"
spinDown=
".70000000"
/>
</electronConfig>
<energyParameters
s=
"4"
p=
"4"
d=
"3"
f=
"4"
/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup
species=
"Fe-1"
>
<relPos
label=
" 2"
>
.0000000000 .0000000000 .0000000000
</relPos>
<force
calculate=
"F"
relaxXYZ=
"TTT"
/>
<nocoParams
l_relax=
"F"
alpha=
".00000000"
beta=
".00000000"
b_cons_x=
".00000000"
b_cons_y=
".00000000"
/>
</atomGroup>
<atomGroup
species=
"Fe-1"
>
<relPos
label=
" 2"
>
1.000/2.000 1.000/2.000 1.000/2.000
</relPos>
<force
calculate=
"F"
relaxXYZ=
"TTT"
/>
<nocoParams
l_relax=
"F"
alpha=
".00000000"
beta=
".00000000"
b_cons_x=
".00000000"
b_cons_y=
".00000000"
/>
</atomGroup>
</atomGroups>
<output
dos=
"F"
band=
"F"
vacdos=
"F"
slice=
"F"
mcd=
"F"
>
<checks
vchk=
"F"
cdinf=
"F"
/>
<densityOfStates
ndir=
"0"
minEnergy=
"-.50000000"
maxEnergy=
".50000000"
sigma=
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/>
<vacuumDOS
layers=
"0"
integ=
"F"
star=
"F"
nstars=
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locx1=
".00000"
locy1=
".00000"
locx2=
".00000"
locy2=
".00000"
nstm=
"0"
tworkf=
".00000"
/>
<unfoldingBand
unfoldBand=
"F"
supercellX=
"1"
supercellY=
"1"
supercellZ=
"1"
/>
<plotting
iplot=
"0"
/>
<chargeDensitySlicing
numkpt=
"0"
minEigenval=
".00000000"
maxEigenval=
".00000000"
nnne=
"0"
pallst=
"F"
/>
<specialOutput
eonly=
"F"
bmt=
"F"
/>
<magneticCircularDichroism
energyLo=
"-10.00000000"
energyUp=
".00000000"
/>
</output>
<!-- We include the file relax.inp here to enable relaxations (see documentation) -->
<xi:include
xmlns:xi=
"http://www.w3.org/2001/XInclude"
href=
"relax.xml"
>
<xi:fallback/>
</xi:include>
</fleurInput>
tests/tests/Fe_bcc_FlipcdnYGGA/files/inp2.xml
0 → 100644
View file @
7ceebcf4
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput
fleurInputVersion=
"0.30"
>
<comment>
bcc Fe
</comment>
<calculationSetup>
<cutoffs
Kmax=
"3.50000000"
Gmax=
"10.50000000"
GmaxXC=
"10.50000000"
numbands=
"0"
/>
<scfLoop
itmax=
"1"
minDistance=
".00001000"
maxIterBroyd=
"99"
imix=
"Anderson"
alpha=
".05000000"
precondParam=
"0.0"
spinf=
"2.00000000"
/>
<coreElectrons
ctail=
"f"
frcor=
"F"
kcrel=
"0"
coretail_lmax=
"0"
/>
<magnetism
jspins=
"2"
l_noco=
"t"
swsp=
"F"
lflip=
"f"
/>
<soc
theta=
".00000000"
phi=
".00000000"
l_soc=
"F"
spav=
"F"
/>
<nocoParams
l_ss=
"F"
l_mperp=
"t"
l_mtNocoPot=
"t"
l_constr=
"F"
mix_b=
".00000000"
>
<qss>
.0000000000 .0000000000 .0000000000
</qss>
</nocoParams>
<expertModes
gw=
"0"
secvar=
"F"
/>
<geometryOptimization
l_f=
"F"
forcealpha=
"1.00000000"
forcemix=
"BFGS"
epsdisp=
".00001000"
epsforce=
".00001000"
/>
<ldaU
l_linMix=
"F"
mixParam=
".100000"
spinf=
"2.000000"
/>
<bzIntegration
valenceElectrons=
"16.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<!-- k-points included here -->
<xi:include
xmlns:xi=
"http://www.w3.org/2001/XInclude"
href=
"kpts.xml"
>
</xi:include>
</bzIntegration>
<energyParameterLimits
ellow=
"-1.80000000"
elup=
"1.00000000"
/>
<!-- symmetry operations included here -->
<xi:include
xmlns:xi=
"http://www.w3.org/2001/XInclude"
href=
"sym.xml"
>
</xi:include>
</calculationSetup>
<cell>
<bulkLattice
scale=
"1.0000000000"
>
<bravaisMatrix>
<row-1>
5.4159572954 .0000000000 .0000000000
</row-1>
<row-2>
.0000000000 5.4159572954 .0000000000
</row-2>
<row-3>
.0000000000 .0000000000 5.4159572954
</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<xcFunctional
name=
"pbe"
relativisticCorrections=
"F"
/>
<atomSpecies>
<species
name=
"Fe-1"
element=
"Fe"
atomicNumber=
"26"
flipSpinPhi=
".00000000"
flipSpinTheta=
"Pi*.500000000"
flipSpinScale=
"F"
>
<mtSphere
radius=
"2.29000000"
gridPoints=
"757"
logIncrement=
".01600000"
/>
<atomicCutoffs
lmax=
"8"
lnonsphr=
"6"
/>
<electronConfig>
<coreConfig>
(1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2)
</coreConfig>
<valenceConfig>
(4s1/2) (3d3/2) (3d5/2)
</valenceConfig>
<stateOccupation
state=
"(3d3/2)"
spinUp=
"1.20000000"
spinDown=
"1.20000000"
/>
<stateOccupation
state=
"(3d5/2)"
spinUp=
"2.90000000"
spinDown=
".70000000"
/>
</electronConfig>
<energyParameters
s=
"4"
p=
"4"
d=
"3"
f=
"4"
/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup
species=
"Fe-1"
>
<relPos
label=
" 2"
>
.0000000000 .0000000000 .0000000000
</relPos>
<force
calculate=
"F"
relaxXYZ=
"TTT"
/>
<nocoParams
l_relax=
"F"
alpha=
".00000000"
beta=
".00000000"
b_cons_x=
".00000000"
b_cons_y=
".00000000"
/>
</atomGroup>
<atomGroup
species=
"Fe-1"
>
<relPos
label=
" 2"
>
1.000/2.000 1.000/2.000 1.000/2.000
</relPos>
<force
calculate=
"F"
relaxXYZ=
"TTT"
/>
<nocoParams
l_relax=
"F"
alpha=
".00000000"
beta=
".00000000"
b_cons_x=
".00000000"
b_cons_y=
".00000000"
/>
</atomGroup>
</atomGroups>
<output
dos=
"F"
band=
"F"
vacdos=
"F"
slice=
"F"
mcd=
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>
<checks
vchk=
"F"
cdinf=
"F"
/>
<densityOfStates
ndir=
"0"
minEnergy=
"-.50000000"
maxEnergy=
".50000000"
sigma=
".01500000"
/>
<vacuumDOS
layers=
"0"
integ=
"F"
star=
"F"
nstars=
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locx1=
".00000"
locy1=
".00000"
locx2=
".00000"
locy2=
".00000"
nstm=
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tworkf=
".00000"
/>
<unfoldingBand
unfoldBand=
"F"
supercellX=
"1"
supercellY=
"1"
supercellZ=
"1"
/>
<plotting
iplot=
"0"
/>
<chargeDensitySlicing
numkpt=
"0"
minEigenval=
".00000000"
maxEigenval=
".00000000"
nnne=
"0"
pallst=
"F"
/>
<specialOutput
eonly=
"F"
bmt=
"F"
/>
<magneticCircularDichroism
energyLo=
"-10.00000000"
energyUp=
".00000000"
/>
</output>
<!-- We include the file relax.inp here to enable relaxations (see documentation) -->
<xi:include
xmlns:xi=
"http://www.w3.org/2001/XInclude"
href=
"relax.xml"
>
<xi:fallback/>
</xi:include>
</fleurInput>
tests/tests/Fe_bcc_FlipcdnYGGA/files/kpts.xml
0 → 100644
View file @
7ceebcf4
<kPointList
name=
"default"
count=
"35"
>
<kPoint
weight=
" 8.000000"
>
0.450000 0.450000 0.450000
</kPoint>
<kPoint
weight=
" 24.000000"
>
0.450000 0.450000 0.350000
</kPoint>
<kPoint
weight=
" 24.000000"
>
0.450000 0.450000 0.250000
</kPoint>
<kPoint
weight=
" 24.000000"
>
0.450000 0.450000 0.150000
</kPoint>
<kPoint
weight=
" 24.000000"
>
0.450000 0.450000 0.050000
</kPoint>
<kPoint
weight=
" 24.000000"
>
0.450000 0.350000 0.350000
</kPoint>
<kPoint
weight=
" 48.000000"
>
0.450000 0.350000 0.250000
</kPoint>
<kPoint
weight=
" 48.000000"
>
0.450000 0.350000 0.150000
</kPoint>
<kPoint
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>
0.450000 0.350000 0.050000
</kPoint>
<kPoint
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0.450000 0.250000 0.250000
</kPoint>
<kPoint
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0.450000 0.250000 0.150000
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>
0.450000 0.250000 0.050000
</kPoint>
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0.450000 0.150000 0.050000
</kPoint>
<kPoint
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<kPoint
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<kPoint
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<kPoint
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<kPoint
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</kPoint>
<kPoint
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0.350000 0.250000 0.150000
</kPoint>
<kPoint
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0.350000 0.250000 0.050000
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<kPoint
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0.350000 0.150000 0.150000
</kPoint>
<kPoint
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<kPoint
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0.250000 0.150000 0.150000
</kPoint>
<kPoint
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" 48.000000"
>
0.250000 0.150000 0.050000
</kPoint>
<kPoint
weight=
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" 24.000000"
>
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</kPoint>
<kPoint
weight=
" 8.000000"
>
0.050000 0.050000 0.050000
</kPoint>
</kPointList>
tests/tests/Fe_bcc_FlipcdnYGGA/files/sym.xml
0 → 100644
View file @
7ceebcf4
<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 .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>
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>
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 .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 .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 .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>
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 0 -1 .0000000000
</row-2>
<row-3>
0 -1 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
-1 0 0 .0000000000
</row-1>
<row-2>
0 0 -1 .0000000000
</row-2>
<row-3>
0 -1 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 -1 0 .0000000000
</row-1>
<row-2>
0 0 -1 .0000000000
</row-2>
<row-3>
-1 0 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 -1 0 .0000000000
</row-1>
<row-2>
0 0 -1 .0000000000
</row-2>
<row-3>
1 0 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 1 0 .0000000000
</row-1>
<row-2>
0 0 -1 .0000000000
</row-2>
<row-3>
-1 0 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 1 0 .0000000000
</row-1>
<row-2>
0 0 -1 .0000000000
</row-2>
<row-3>
1 0 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
1 0 0 .0000000000
</row-1>
<row-2>
0 0 -1 .0000000000
</row-2>
<row-3>
0 1 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
-1 0 0 .0000000000
</row-1>
<row-2>
0 0 -1 .0000000000
</row-2>
<row-3>
0 1 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 0 -1 .0000000000
</row-1>
<row-2>
0 1 0 .0000000000
</row-2>
<row-3>
-1 0 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 0 -1 .0000000000
</row-1>
<row-2>
0 1 0 .0000000000
</row-2>
<row-3>
1 0 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 0 -1 .0000000000
</row-1>
<row-2>
-1 0 0 .0000000000
</row-2>
<row-3>
0 -1 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 0 -1 .0000000000
</row-1>
<row-2>
1 0 0 .0000000000
</row-2>
<row-3>
0 -1 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 0 -1 .0000000000
</row-1>
<row-2>
0 -1 0 .0000000000
</row-2>
<row-3>
-1 0 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 0 -1 .0000000000
</row-1>
<row-2>
0 -1 0 .0000000000
</row-2>
<row-3>
1 0 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 0 -1 .0000000000
</row-1>
<row-2>
-1 0 0 .0000000000
</row-2>
<row-3>
0 1 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 0 -1 .0000000000
</row-1>
<row-2>
1 0 0 .0000000000
</row-2>
<row-3>
0 1 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 0 1 .0000000000
</row-1>
<row-2>
0 1 0 .0000000000
</row-2>
<row-3>
-1 0 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 0 1 .0000000000
</row-1>
<row-2>
0 1 0 .0000000000
</row-2>
<row-3>
1 0 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 0 1 .0000000000
</row-1>
<row-2>
-1 0 0 .0000000000
</row-2>
<row-3>
0 -1 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 0 1 .0000000000
</row-1>
<row-2>
1 0 0 .0000000000
</row-2>
<row-3>
0 -1 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 0 1 .0000000000
</row-1>
<row-2>
0 -1 0 .0000000000
</row-2>
<row-3>
-1 0 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 0 1 .0000000000
</row-1>
<row-2>
0 -1 0 .0000000000
</row-2>
<row-3>
1 0 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 0 1 .0000000000
</row-1>
<row-2>
-1 0 0 .0000000000
</row-2>
<row-3>
0 1 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 0 1 .0000000000
</row-1>
<row-2>
1 0 0 .0000000000
</row-2>
<row-3>
0 1 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
1 0 0 .0000000000
</row-1>
<row-2>
0 0 1 .0000000000
</row-2>
<row-3>
0 -1 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
-1 0 0 .0000000000
</row-1>
<row-2>
0 0 1 .0000000000
</row-2>
<row-3>
0 -1 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 -1 0 .0000000000
</row-1>
<row-2>
0 0 1 .0000000000
</row-2>
<row-3>
-1 0 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 -1 0 .0000000000
</row-1>
<row-2>
0 0 1 .0000000000
</row-2>
<row-3>
1 0 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 1 0 .0000000000
</row-1>
<row-2>
0 0 1 .0000000000
</row-2>
<row-3>
-1 0 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
0 1 0 .0000000000
</row-1>
<row-2>
0 0 1 .0000000000
</row-2>
<row-3>
1 0 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
1 0 0 .0000000000
</row-1>
<row-2>
0 0 1 .0000000000
</row-2>
<row-3>
0 1 0 .0000000000
</row-3>
</symOp>
<symOp>
<row-1>
-1 0 0 .0000000000
</row-1>
<row-2>
0 0 1 .0000000000
</row-2>
<row-3>
0 1 0 .0000000000
</row-3>
</symOp>
</symmetryOperations>
tests/tests/Fe_bcc_FlipcdnYGGA/test.desc
0 → 100644
View file @
7ceebcf4
$test_name="FeBCCFlipY: Flipcdn and noco in MT tes";
$test_code="Fleur";
$test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with three steps:
1.Generate a rotated starting density and run 1 iteration
2.Calculate magnetization and check it's value.
EOF
;
tests/tests/Fe_bcc_FlipcdnYGGA/test.run1
0 → 100644
View file @
7ceebcf4
jt::copyfile("files/inp.xml","$workdir/inp.xml");
jt::copyfile("files/kpts.xml","$workdir/kpts.xml");
jt::copyfile("files/sym.xml","$workdir/sym.xml");
jt::testrun("$executable ",$workdir);
jt::testrun("rm inp.xml",$workdir);
$result+=jt::test_fileexists("$workdir/out");
$result=jt::test_grepexists("$workdir/out","flip");
jt::stageresult($workdir,$result,1);
tests/tests/Fe_bcc_FlipcdnYGGA/test.run2
0 → 100644
View file @
7ceebcf4
jt::copyfile("files/inp2.xml","$workdir/inp.xml");
jt::testrun("$executable ",$workdir);
$result=jt::test_grep_lastnumber("$workdir/out","my=","my *= *([^ ]*)",2.180,0.001);
jt::stageresult($workdir,$result,2);
tests/tests_old.cmake
View file @
7ceebcf4
...
...
@@ -6,8 +6,8 @@ set(SerialParallelTests CuBulkXML SiLOXML Fe_1lXML
SiFilmPlotXML CoMCDXML Fe_Kerker Fe_bct_LOXML
FePt_film_SSFT FePt_film_SSFT_LO
KClHybridPBE0 GaAsHybridPBE0 FeHybridPBE0 MnHybridNoinv
Fe_bcc_GreensFunction
)
#Fe_bcc_FlipcdnLDA
Fe_bcc_GreensFunction
Fe_bcc_FlipcdnXLDA Fe_bcc_FlipcdnYGGA
)
#Currently disabled Tests (Hybrid+Greenfct)
# SiHybridGammaNoInv SiHybrid8kpt_sym SiHybrid8kpt_nosym
# Fe_1l_GreensFunction
...
...
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