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fleur
fleur
Commits
2702bce3
Commit
2702bce3
authored
Aug 05, 2016
by
Gregor Michalicek
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Added PTO-SOCXML test. Works.
parent
b7c7cf00
Changes
6
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6 changed files
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141 additions
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1 deletion
+141
-1
tests/CMakeLists.txt
tests/CMakeLists.txt
+1
-1
tests/tests/PTO-SOCXML/files/enpara
tests/tests/PTO-SOCXML/files/enpara
+10
-0
tests/tests/PTO-SOCXML/files/inp.xml
tests/tests/PTO-SOCXML/files/inp.xml
+73
-0
tests/tests/PTO-SOCXML/files/sym.out
tests/tests/PTO-SOCXML/files/sym.out
+33
-0
tests/tests/PTO-SOCXML/test.desc
tests/tests/PTO-SOCXML/test.desc
+10
-0
tests/tests/PTO-SOCXML/test.run1
tests/tests/PTO-SOCXML/test.run1
+14
-0
No files found.
tests/CMakeLists.txt
View file @
2702bce3
...
...
@@ -2,7 +2,7 @@ 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 NiO_ldau NiO_ldauXML PTO PTOXML Fe_fcc Fe_fccXML
)
set
(
Testdirs_INVS CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML
)
set
(
Testdirs_SOC Bi2Te3 Bi2Te3XML Fe_1l_SOC Fe_1l_SOCXML PTO-SOC Fe_bct_SOC
)
set
(
Testdirs_SOC Bi2Te3 Bi2Te3XML Fe_1l_SOC Fe_1l_SOCXML PTO-SOC
PTO-SOCXML
Fe_bct_SOC
)
#The serial tests
if
(
${
Fleur_uses_serial
}
)
...
...
tests/tests/PTO-SOCXML/files/enpara
0 → 100644
View file @
2702bce3
energy parameters for window 1 spin 1 mix= 1.000000
atom s p d f
--> 1 0.12667 0.07402 -0.14552 0.09517 change: FFFF skiplo: 5
--> lo -0.20895
--> change F
--> 2 0.04350 0.05213 0.06354 0.08310 change: FFFF skiplo: 3
--> lo -0.90916
--> change F
--> 3 0.02923 0.08027 0.06808 0.07446 change: FFFF skiplo: 0
--> 4 0.05810 0.08706 0.08709 0.08549 change: FFFF skiplo: 0
tests/tests/PTO-SOCXML/files/inp.xml
0 → 100644
View file @
2702bce3
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput
fleurInputVersion=
"0.27"
>
<comment>
PTO
</comment>
<calculationSetup>
<cutoffs
Kmax=
"4.50000000"
Gmax=
"12.00000000"
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=
"T"
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=
"42.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00331000"
>
<kPointCount
count=
"1"
gamma=
"F"
/>
</bzIntegration>
<energyParameterLimits
ellow=
"-1.80000000"
elup=
"1.00000000"
/>
</calculationSetup>
<cell>
<symmetryFile
filename=
"sym.out"
/>
<bulkLattice
scale=
"1.000000000000"
latnam=
"squ"
>
<a1>
7.478561680000
</a1>
<c>
7.987106080000
</c>
</bulkLattice>
</cell>
<xcFunctional
name=
"wc"
relativisticCorrections=
"F"
/>
<atomSpecies>
<species
name=
"Pb-1"
element=
"Pb"
atomicNumber=
"82"
coreStates=
"19"
magMom=
".00000000"
flipSpin=
"T"
>
<mtSphere
radius=
"2.10000000"
gridPoints=
"853"
logIncrement=
".01600000"
/>
<atomicCutoffs
lmax=
"12"
lnonsphr=
"8"
/>
<energyParameters
s=
"6"
p=
"6"
d=
"6"
f=
"5"
/>
<lo
type=
"SCLO"
l=
"2"
n=
"5"
eDeriv=
"0"
/>
</species>
<species
name=
"Ti-2"
element=
"Ti"
atomicNumber=
"22"
coreStates=
"5"
magMom=
".00000000"
flipSpin=
"T"
>
<mtSphere
radius=
"1.95000000"
gridPoints=
"517"
logIncrement=
".02300000"
/>
<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-3"
element=
"O"
atomicNumber=
"8"
coreStates=
"1"
magMom=
".00000000"
flipSpin=
"T"
>
<mtSphere
radius=
"1.35000000"
gridPoints=
"293"
logIncrement=
".03500000"
/>
<atomicCutoffs
lmax=
"6"
lnonsphr=
"4"
/>
<energyParameters
s=
"2"
p=
"2"
d=
"3"
f=
"4"
/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup
species=
"Pb-1"
>
<relPos>
.000000000000/2.000000000000 .000000000000/2.000000000000 1.000000000000/2.000000000000
</relPos>
<force
calculate=
"T"
relaxXYZ=
"TTT"
/>
</atomGroup>
<atomGroup
species=
"Ti-2"
>
<relPos>
.500000000000 .500000000000 .035000000000
</relPos>
<force
calculate=
"T"
relaxXYZ=
"TTT"
/>
</atomGroup>
<atomGroup
species=
"O-3"
>
<relPos>
.500000000000 .000000000000 .113000000000
</relPos>
<relPos>
.000000000000 .500000000000 .113000000000
</relPos>
<force
calculate=
"T"
relaxXYZ=
"TTT"
/>
</atomGroup>
<atomGroup
species=
"O-3"
>
<relPos>
.500000000000 .500000000000 -.396000000000
</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/PTO-SOCXML/files/sym.out
0 → 100644
View file @
2702bce3
8 8 T ! 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 0.00000
0 -1 0 0.00000
0 0 1 0.00000
! 4
-1 0 0 0.00000
0 -1 0 0.00000
0 0 1 0.00000
! 5
0 -1 0 0.00000
-1 0 0 0.00000
0 0 1 0.00000
! 6
0 -1 0 0.00000
1 0 0 0.00000
0 0 1 0.00000
! 7
0 1 0 0.00000
-1 0 0 0.00000
0 0 1 0.00000
! 8
0 1 0 0.00000
1 0 0 0.00000
0 0 1 0.00000
tests/tests/PTO-SOCXML/test.desc
0 → 100644
View file @
2702bce3
$test_name="PTO one iteration with SOC (XML codepath)";
$test_code="Fleur";
%test_requirements=("SOC",1,"complex",1);
$test_stages=1;
$test_desc=<<EOF
Simple test of Fleur with one step:
1.Generate a starting density and run a single iteration and test for ef, total energy
Uses: SOC, LOs
EOF
;
tests/tests/PTO-SOCXML/test.run1
0 → 100644
View file @
2702bce3
#juDFT Testscript
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::copyfile("files/enpara",$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","bandgap",".*: *([^ ]*)",0.1777,0.001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-22006.6532375,0.01);
jt::stageresult($workdir,$result,"1");
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