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fleur
fleur
Commits
663597ac
Commit
663597ac
authored
Sep 18, 2017
by
Gregor Michalicek
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Added test for charge density plotting
parent
cb7addcb
Changes
8
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8 changed files
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226 additions
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1 deletion
+226
-1
tests/CMakeLists.txt
tests/CMakeLists.txt
+1
-1
tests/tests/SiFilmSlicePlotXML/files/inp-2.xml
tests/tests/SiFilmSlicePlotXML/files/inp-2.xml
+59
-0
tests/tests/SiFilmSlicePlotXML/files/inp.xml
tests/tests/SiFilmSlicePlotXML/files/inp.xml
+59
-0
tests/tests/SiFilmSlicePlotXML/files/plot_inp
tests/tests/SiFilmSlicePlotXML/files/plot_inp
+11
-0
tests/tests/SiFilmSlicePlotXML/files/sym.out
tests/tests/SiFilmSlicePlotXML/files/sym.out
+49
-0
tests/tests/SiFilmSlicePlotXML/test.desc
tests/tests/SiFilmSlicePlotXML/test.desc
+9
-0
tests/tests/SiFilmSlicePlotXML/test.run1
tests/tests/SiFilmSlicePlotXML/test.run1
+13
-0
tests/tests/SiFilmSlicePlotXML/test.run2
tests/tests/SiFilmSlicePlotXML/test.run2
+25
-0
No files found.
tests/CMakeLists.txt
View file @
663597ac
...
...
@@ -3,7 +3,7 @@ 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 PTO PTOXML Fe_fcc Fe_fccXML
Fe_1l_SOC Fe_1l_SOCXML PTO-SOC PTO-SOCXML Fe_bct_SOC Fe_bct_SOCXML
GaAsMultiUForceXML TiO2eels
)
GaAsMultiUForceXML TiO2eels
SiFilmSlicePlotXML
)
#Check if all tests (including those running for a long time) should be executed
if
(
all_tests
)
...
...
tests/tests/SiFilmSlicePlotXML/files/inp-2.xml
0 → 100644
View file @
663597ac
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput
fleurInputVersion=
"0.28"
>
<comment>
Si (111) film 6 layers
</comment>
<calculationSetup>
<cutoffs
Kmax=
"3.60000000"
Gmax=
"11.00000000"
GmaxXC=
"9.20000000"
numbands=
"0"
/>
<scfLoop
itmax=
"1"
minDistance=
".00000000"
maxIterBroyd=
"99"
imix=
"Anderson"
alpha=
".05000000"
spinf=
"2.00000000"
/>
<coreElectrons
ctail=
"T"
frcor=
"F"
kcrel=
"0"
coretail_lmax=
"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"
/>
<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=
"24.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointMesh
nx=
"3"
ny=
"3"
nz=
"1"
gamma=
"F"
/>
</bzIntegration>
<energyParameterLimits
ellow=
"-.80000000"
elup=
".50000000"
/>
</calculationSetup>
<cell>
<symmetryFile
filename=
"sym.out"
/>
<filmLattice
scale=
"1.00000000"
latnam=
"hx3"
dVac=
"18.28000000"
dTilda=
"21.47000000"
>
<a1>
7.3102000000
</a1>
<vacuumEnergyParameters
vacuum=
"1"
spinUp=
"-.25000000"
spinDown=
"-.25000000"
/>
</filmLattice>
</cell>
<xcFunctional
name=
"pbe"
relativisticCorrections=
"F"
/>
<atomSpecies>
<species
name=
"Si-1"
element=
"Si"
atomicNumber=
"14"
coreStates=
"4"
magMom=
".00000000"
flipSpin=
"T"
>
<mtSphere
radius=
"2.16000000"
gridPoints=
"521"
logIncrement=
".02200000"
/>
<atomicCutoffs
lmax=
"8"
lnonsphr=
"6"
/>
<energyParameters
s=
"3"
p=
"3"
d=
"3"
f=
"4"
/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup
species=
"Si-1"
>
<filmPos
label=
" 1"
>
.0000000000 .0000000000 6.7148425000
</filmPos>
<filmPos
label=
" 6"
>
.0000000000 .0000000000 -6.7148425000
</filmPos>
<force
calculate=
"T"
relaxXYZ=
"TTT"
/>
</atomGroup>
<atomGroup
species=
"Si-1"
>
<filmPos
label=
" 2"
>
-1.000/3.000 1.000/3.000 5.2226555000
</filmPos>
<filmPos
label=
" 5"
>
1.000/3.000 -1.000/3.000 -5.2226555000
</filmPos>
<force
calculate=
"T"
relaxXYZ=
"TTT"
/>
</atomGroup>
<atomGroup
species=
"Si-1"
>
<filmPos
label=
" 3"
>
-1.000/3.000 1.000/3.000 .7460935000
</filmPos>
<filmPos
label=
" 4"
>
1.000/3.000 -1.000/3.000 -.7460935000
</filmPos>
<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=
".00000"
locy1=
".00000"
locx2=
".00000"
locy2=
".00000"
nstm=
"0"
tworkf=
".00000"
/>
<plotting
iplot=
"T"
score=
"F"
plplot=
"F"
/>
<chargeDensitySlicing
numkpt=
"0"
minEigenval=
"-0.28"
maxEigenval=
"-0.14"
nnne=
"0"
pallst=
"T"
/>
<specialOutput
eonly=
"F"
bmt=
"F"
/>
</output>
</fleurInput>
tests/tests/SiFilmSlicePlotXML/files/inp.xml
0 → 100644
View file @
663597ac
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput
fleurInputVersion=
"0.28"
>
<comment>
Si (111) film 6 layers
</comment>
<calculationSetup>
<cutoffs
Kmax=
"3.60000000"
Gmax=
"11.00000000"
GmaxXC=
"9.20000000"
numbands=
"0"
/>
<scfLoop
itmax=
"1"
minDistance=
".00000000"
maxIterBroyd=
"99"
imix=
"Anderson"
alpha=
".05000000"
spinf=
"2.00000000"
/>
<coreElectrons
ctail=
"T"
frcor=
"F"
kcrel=
"0"
coretail_lmax=
"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"
/>
<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=
"24.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointMesh
nx=
"3"
ny=
"3"
nz=
"1"
gamma=
"F"
/>
</bzIntegration>
<energyParameterLimits
ellow=
"-.80000000"
elup=
".50000000"
/>
</calculationSetup>
<cell>
<symmetryFile
filename=
"sym.out"
/>
<filmLattice
scale=
"1.00000000"
latnam=
"hx3"
dVac=
"18.28000000"
dTilda=
"21.47000000"
>
<a1>
7.3102000000
</a1>
<vacuumEnergyParameters
vacuum=
"1"
spinUp=
"-.25000000"
spinDown=
"-.25000000"
/>
</filmLattice>
</cell>
<xcFunctional
name=
"pbe"
relativisticCorrections=
"F"
/>
<atomSpecies>
<species
name=
"Si-1"
element=
"Si"
atomicNumber=
"14"
coreStates=
"4"
magMom=
".00000000"
flipSpin=
"T"
>
<mtSphere
radius=
"2.16000000"
gridPoints=
"521"
logIncrement=
".02200000"
/>
<atomicCutoffs
lmax=
"8"
lnonsphr=
"6"
/>
<energyParameters
s=
"3"
p=
"3"
d=
"3"
f=
"4"
/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup
species=
"Si-1"
>
<filmPos
label=
" 1"
>
.0000000000 .0000000000 6.7148425000
</filmPos>
<filmPos
label=
" 6"
>
.0000000000 .0000000000 -6.7148425000
</filmPos>
<force
calculate=
"T"
relaxXYZ=
"TTT"
/>
</atomGroup>
<atomGroup
species=
"Si-1"
>
<filmPos
label=
" 2"
>
-1.000/3.000 1.000/3.000 5.2226555000
</filmPos>
<filmPos
label=
" 5"
>
1.000/3.000 -1.000/3.000 -5.2226555000
</filmPos>
<force
calculate=
"T"
relaxXYZ=
"TTT"
/>
</atomGroup>
<atomGroup
species=
"Si-1"
>
<filmPos
label=
" 3"
>
-1.000/3.000 1.000/3.000 .7460935000
</filmPos>
<filmPos
label=
" 4"
>
1.000/3.000 -1.000/3.000 -.7460935000
</filmPos>
<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=
".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"
/>
</output>
</fleurInput>
tests/tests/SiFilmSlicePlotXML/files/plot_inp
0 → 100644
View file @
663597ac
1,xsf=T
&PLOT twodim=f,cartesian=f
vec1(1)=1.0 vec1(2)=0.0 vec1(3)=0.0
vec2(1)=0.0 vec2(2)=1.0 vec2(3)=0.0
vec3(1)=0.0 vec3(2)=0.0 vec3(3)=1.0
grid(1)=10 grid(2)=10 grid(3)=30
zero(1)=0.0 zero(2)=0.0 zero(3)=-0.5
filename ='plot' /
tests/tests/SiFilmSlicePlotXML/files/sym.out
0 → 100644
View file @
663597ac
12 6 T ! nop,nop2,symor
! 1
1 0 0 0.00000
0 1 0 0.00000
0 0 1 0.00000
! 2
0 -1 0 0.00000
1 -1 0 0.00000
0 0 1 0.00000
! 3
1 0 0 0.00000
1 -1 0 0.00000
0 0 1 0.00000
! 4
0 -1 0 0.00000
-1 0 0 0.00000
0 0 1 0.00000
! 5
-1 1 0 0.00000
-1 0 0 0.00000
0 0 1 0.00000
! 6
-1 1 0 0.00000
0 1 0 0.00000
0 0 1 0.00000
! 7
-1 0 0 0.00000
0 -1 0 0.00000
0 0 -1 0.00000
! 8
0 1 0 0.00000
-1 1 0 0.00000
0 0 -1 0.00000
! 9
-1 0 0 0.00000
-1 1 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 -1 0 0.00000
1 0 0 0.00000
0 0 -1 0.00000
! 12
1 -1 0 0.00000
0 -1 0 0.00000
0 0 -1 0.00000
tests/tests/SiFilmSlicePlotXML/test.desc
0 → 100644
View file @
663597ac
$test_name="Fleur Si film slice plot";
$test_code="Fleur";
$test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density and perform a single iteration.
2.Generate a slice plot.
EOF
;
tests/tests/SiFilmSlicePlotXML/test.run1
0 → 100644
View file @
663597ac
#juDFT Testscript
jt::copyfile("files/inp.xml",$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,$result,"1");
tests/tests/SiFilmSlicePlotXML/test.run2
0 → 100644
View file @
663597ac
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp-2.xml","$workdir/inp.xml");
jt::copyfile("files/plot_inp",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/plot.xsf");
# unit cell
$result+=jt::test_grepexists("$workdir/plot.xsf",".0000000 .0000000 11.36143");
$result+=jt::test_grepexists("$workdir/plot.xsf","1.93419");
# atom positions
$result+=jt::test_grepexists("$workdir/plot.xsf","3.35012");
$result+=jt::test_grepexists("$workdir/plot.xsf",".39481");
$result+=jt::test_grepexists("$workdir/plot.xsf","2.23341");
# density values
$result+=jt::test_grepexists("$workdir/plot.xsf","2.080016533"); # line 24
$result+=jt::test_grepexists("$workdir/plot.xsf","1.275465708"); # line 289
$result+=jt::test_grepexists("$workdir/plot.xsf","7.987664739"); # line 521
$result+=jt::test_grepexists("$workdir/plot.xsf","10.2889422"); # line 523
$result+=jt::test_grepexists("$workdir/plot.xsf","1.367065648"); # line 3018
jt::stageresult($workdir,$result,"2");
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