Skip to content
GitLab
Projects
Groups
Snippets
Help
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
fleur
Project overview
Project overview
Details
Activity
Releases
Repository
Repository
Files
Commits
Branches
Tags
Contributors
Graph
Compare
Issues
52
Issues
52
List
Boards
Labels
Service Desk
Milestones
Operations
Operations
Incidents
Packages & Registries
Packages & Registries
Container Registry
Analytics
Analytics
Repository
Value Stream
Wiki
Wiki
Members
Members
Collapse sidebar
Close sidebar
Activity
Graph
Create a new issue
Commits
Issue Boards
Open sidebar
fleur
fleur
Commits
c8d90e7a
Commit
c8d90e7a
authored
Aug 02, 2016
by
Gregor Michalicek
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
Added Fe_bctXML test. Works.
parent
88e464c2
Changes
7
Hide whitespace changes
Inline
Side-by-side
Showing
7 changed files
with
166 additions
and
1 deletion
+166
-1
tests/CMakeLists.txt
tests/CMakeLists.txt
+1
-1
tests/tests/Fe_bctXML/files/.jobdir
tests/tests/Fe_bctXML/files/.jobdir
+2
-0
tests/tests/Fe_bctXML/files/inp.xml
tests/tests/Fe_bctXML/files/inp.xml
+57
-0
tests/tests/Fe_bctXML/files/sym.out
tests/tests/Fe_bctXML/files/sym.out
+65
-0
tests/tests/Fe_bctXML/test.desc
tests/tests/Fe_bctXML/test.desc
+10
-0
tests/tests/Fe_bctXML/test.run1
tests/tests/Fe_bctXML/test.run1
+14
-0
tests/tests/Fe_bctXML/test.run2
tests/tests/Fe_bctXML/test.run2
+17
-0
No files found.
tests/CMakeLists.txt
View file @
c8d90e7a
enable_testing
()
set
(
Testdirs CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML Fe_bct_LO Fe_bct_LOXML Fe_bct NiO_ldau PTO Fe_fcc
)
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 PTO Fe_fcc
)
set
(
Testdirs_INVS CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML
)
set
(
Testdirs_SOC Bi2Te3 Fe_1l_SOC PTO-SOC Fe_bct_SOC
)
...
...
tests/tests/Fe_bctXML/files/.jobdir
0 → 100644
View file @
c8d90e7a
iff316
conv
tests/tests/Fe_bctXML/files/inp.xml
0 → 100644
View file @
c8d90e7a
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput
fleurInputVersion=
"0.27"
>
<comment>
Fe fcc 2-atom uc
</comment>
<calculationSetup>
<cutoffs
Kmax=
"3.40000000"
Gmax=
"10.20000000"
GmaxXC=
"8.50000000"
numbands=
"0"
/>
<scfLoop
itmax=
"20"
maxIterBroyd=
"99"
imix=
"Anderson"
alpha=
".05000000"
spinf=
"2.00000000"
/>
<coreElectrons
ctail=
"F"
frcor=
"F"
kcrel=
"0"
/>
<magnetism
jspins=
"2"
l_noco=
"T"
l_J=
"F"
swsp=
"F"
lflip=
"F"
/>
<soc
theta=
".00000000"
phi=
".00000000"
l_soc=
"F"
spav=
"F"
off=
"F"
soc66=
"T"
/>
<nocoParams
l_ss=
"F"
l_mperp=
"F"
l_constr=
"F"
l_disp=
"F"
sso_opt=
"FFF"
mix_b=
"0.5"
thetaJ=
"0.0"
nsh=
"0"
>
<qss>
0.0 0.0 0.0
</qss>
</nocoParams>
<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=
"16.00000000"
mode=
"hist"
fermiSmearingEnergy=
".00100000"
>
<kPointCount
count=
"5"
gamma=
"F"
/>
</bzIntegration>
<energyParameterLimits
ellow=
"-.80000000"
elup=
"1.00000000"
/>
</calculationSetup>
<cell>
<symmetryFile
filename=
"sym.out"
/>
<bulkLattice
scale=
"1.000000000000"
latnam=
"squ"
>
<a1>
4.82246838
</a1>
<c>
6.82000000
</c>
</bulkLattice>
</cell>
<xcFunctional
name=
"pbe"
relativisticCorrections=
"F"
/>
<atomSpecies>
<species
name=
"Fe-1"
element=
"Fe"
atomicNumber=
"26"
coreStates=
"7"
magMom=
"2.20000000"
flipSpin=
"T"
>
<mtSphere
radius=
"2.35000000"
gridPoints=
"565"
logIncrement=
".02100000"
/>
<atomicCutoffs
lmax=
"8"
lnonsphr=
"6"
/>
<energyParameters
s=
"4"
p=
"4"
d=
"3"
f=
"4"
/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup
species=
"Fe-1"
>
<relPos>
0.0 0.0 0.0
</relPos>
<force
calculate=
"T"
relaxXYZ=
"TTT"
/>
<nocoParams
l_relax=
"F"
l_magn=
"F"
M=
"0.0"
alpha=
"0.0"
beta=
"0.0"
b_cons_x=
"0.0"
b_cons_y=
"0.0"
/>
</atomGroup>
<atomGroup
species=
"Fe-1"
>
<relPos>
0.5 0.5 0.5
</relPos>
<force
calculate=
"T"
relaxXYZ=
"TTT"
/>
<nocoParams
l_relax=
"F"
l_magn=
"F"
M=
"0.0"
alpha=
"0.0"
beta=
"3.1415926536"
b_cons_x=
"0.0"
b_cons_y=
"0.0"
/>
</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/Fe_bctXML/files/sym.out
0 → 100644
View file @
c8d90e7a
16 16 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
! 9
1 0 0 0.00000
0 1 0 0.00000
0 0 -1 0.00000
! 10
-1 0 0 0.00000
0 1 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 0.00000
0 -1 0 0.00000
0 0 -1 0.00000
! 13
0 -1 0 0.00000
-1 0 0 0.00000
0 0 -1 0.00000
! 14
0 -1 0 0.00000
1 0 0 0.00000
0 0 -1 0.00000
! 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/Fe_bctXML/test.desc
0 → 100644
View file @
c8d90e7a
$test_name="Fleur Fe bct non-collinear XML";
$test_code="Fleur";
%test_requirements=("SOC",0,"complex",1);
$test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density
2.Run 20 iterations and compare convergence, fermi-energy & total energy
EOF
;
tests/tests/Fe_bctXML/test.run1
0 → 100644
View file @
c8d90e7a
#juDFT Testscript
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun("$executable -xmlInput",$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
$result+=jt::test_fileexists("$workdir/cdn1");
$result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
jt::stageresult($workdir,$result,"1");
tests/tests/Fe_bctXML/test.run2
0 → 100644
View file @
c8d90e7a
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("$workdir/cdn1","$workdir/rhomat_inp");
jt::copyfile("files/sym.out",$workdir);
jt::testrun("$executable -xmlInput",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 20 is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",0.326,0.005);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-2545.607,0.005);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.0000,0.09);
$result+=jt::test_grepnumber("$workdir/out","mm 2",".*mm 2 *([^ ]*)",1.73,0.03);
jt::stageresult($workdir,$result,"2");
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment