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fleur
fleur
Commits
deccfe43
Commit
deccfe43
authored
Aug 17, 2018
by
Matthias Redies
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libxc LDA test
parent
6573405d
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tests/CMakeLists.txt
tests/CMakeLists.txt
+5
-0
tests/tests/CuBulkLibXC/files/enpara
tests/tests/CuBulkLibXC/files/enpara
+4
-0
tests/tests/CuBulkLibXC/files/inp.xml
tests/tests/CuBulkLibXC/files/inp.xml
+54
-0
tests/tests/CuBulkLibXC/test.desc
tests/tests/CuBulkLibXC/test.desc
+9
-0
tests/tests/CuBulkLibXC/test.run1
tests/tests/CuBulkLibXC/test.run1
+14
-0
No files found.
tests/CMakeLists.txt
View file @
deccfe43
...
...
@@ -30,6 +30,11 @@ if (${FLEUR_USE_WANN})
set
(
ParTestdirs
${
ParTestdirs
}
Cwann CwannXML
)
endif
()
#Tests for LibXC
if
(
${
FLEUR_USE_LIBXC
}
)
set
(
Testdirs
${
Testdirs
}
CuBulkLibXC
)
set
(
ParTestdirs
${
ParTestdirs
}
CuBulkLibXC
)
endif
()
#The serial tests
if
(
${
FLEUR_USE_SERIAL
}
)
foreach
(
test
${
Testdirs
}
)
...
...
tests/tests/CuBulkLibXC/files/enpara
0 → 100644
View file @
deccfe43
energy parameters for window 1 spin 1 mix= 1.000000
atom s p d f
--> 1 0.22652 0.22652 0.21267 0.22652 change: TTTT skiplo: 0
--> 2 0.22652 0.22652 0.21267 0.22652 change: TTTT skiplo: 0
tests/tests/CuBulkLibXC/files/inp.xml
0 → 100644
View file @
deccfe43
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput
fleurInputVersion=
"0.27"
>
<comment>
Cu bulk
</comment>
<calculationSetup>
<cutoffs
Kmax=
"3.50000000"
Gmax=
"15.00000000"
GmaxXC=
"10.00000000"
numbands=
"0"
/>
<scfLoop
itmax=
"1"
maxIterBroyd=
"99"
imix=
"Anderson"
alpha=
".05000000"
spinf=
"2.00000000"
/>
<coreElectrons
ctail=
"T"
frcor=
"F"
kcrel=
"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"
soc66=
"T"
/>
<expertModes
gw=
"0"
pot8=
"F"
eig66=
"F"
lpr=
"0"
isec1=
"99"
secvar=
"F"
/>
<geometryOptimization
l_f=
"F"
xa=
"2.00000000"
thetad=
"330.00000000"
epsdisp=
".00001000"
epsforce=
".00001000"
/>
<bzIntegration
valenceElectrons=
"22.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointCount
count=
"4"
gamma=
"F"
/>
</bzIntegration>
<energyParameterLimits
ellow=
"-0.80000000"
elup=
"0.50000000"
/>
</calculationSetup>
<cell>
<symmetry
spgrp=
"p4m"
invs=
"T"
zrfs=
"T"
/>
<bulkLattice
scale=
"0.970000000000"
latnam=
"squ"
>
<a1>
4.815397
</a1>
<c>
6.81
</c>
</bulkLattice>
</cell>
<xcFunctional
name=
"libxc"
relativisticCorrections=
"F"
>
<libXC
exchange=
"1"
correlation=
"9"
/>
</xcFunctional>
<atomSpecies>
<species
name=
"Cu-1"
element=
"Cu"
atomicNumber=
"29"
coreStates=
"7"
magMom=
".00000000"
flipSpin=
"T"
>
<mtSphere
radius=
"2.20000000"
gridPoints=
"935"
logIncrement=
".01300000"
/>
<atomicCutoffs
lmax=
"12"
lnonsphr=
"8"
/>
<energyParameters
s=
"4"
p=
"4"
d=
"3"
f=
"4"
/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup
species=
"Cu-1"
>
<relPos>
0.0 0.0 1.0/2.0
</relPos>
<force
calculate=
"T"
relaxXYZ=
"TTT"
/>
</atomGroup>
<atomGroup
species=
"Cu-1"
>
<relPos>
1.0/2.0 1.0/2.0 0.0
</relPos>
<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=
".00000000"
locy1=
".00000000"
locx2=
".00000000"
locy2=
".00000000"
nstm=
"0"
tworkf=
".00000000"
/>
<plotting
iplot=
"F"
score=
"F"
plplot=
"F"
/>
<chargeDensitySlicing
numkpt=
"0"
minEigenval=
".00000000"
maxEigenval=
".00000000"
nnne=
"0"
pallst=
"F"
/>
<specialOutput
form66=
"F"
eonly=
"F"
bmt=
"F"
/>
</output>
</fleurInput>
tests/tests/CuBulkLibXC/test.desc
0 → 100644
View file @
deccfe43
$test_name="Fleur Cu Bulk - XML";
$test_code="Fleur";
%test_requirements=("SOC",0);
$test_stages=1;
$test_desc=<<EOF
Simple test of Fleur with XML input with one step:
1.Generate a starting density and run 1 iteration and compare fermi-energy & total energy
EOF
;
tests/tests/CuBulkLibXC/test.run1
0 → 100644
View file @
deccfe43
#juDFT Testscript
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/enpara",$workdir);
jt::testrun("$executable -xmlInput",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",": *([^ ]*)",0.4250,0.0001);
$result+=jt::test_grepnumber("$workdir/out","total energy=","= *([^ ]*)",-3305.007,0.001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densitie","1: *([^ ]*)",48.993,0.001);
jt::stageresult($workdir,$result,"1");
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