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fleur
fleur
Commits
ab1fe0c1
Commit
ab1fe0c1
authored
Aug 05, 2016
by
Gregor Michalicek
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Plain Diff
Added Fe_bct_SOCXML test. Works.
parent
2702bce3
Changes
8
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8 changed files
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176 additions
and
3 deletions
+176
-3
tests/CMakeLists.txt
tests/CMakeLists.txt
+1
-1
tests/tests/Fe_bct_SOC/files/inp
tests/tests/Fe_bct_SOC/files/inp
+2
-2
tests/tests/Fe_bct_SOCXML/files/enpara
tests/tests/Fe_bct_SOCXML/files/enpara
+8
-0
tests/tests/Fe_bct_SOCXML/files/inp.xml
tests/tests/Fe_bct_SOCXML/files/inp.xml
+57
-0
tests/tests/Fe_bct_SOCXML/files/sym.out
tests/tests/Fe_bct_SOCXML/files/sym.out
+65
-0
tests/tests/Fe_bct_SOCXML/test.desc
tests/tests/Fe_bct_SOCXML/test.desc
+10
-0
tests/tests/Fe_bct_SOCXML/test.run1
tests/tests/Fe_bct_SOCXML/test.run1
+15
-0
tests/tests/Fe_bct_SOCXML/test.run2
tests/tests/Fe_bct_SOCXML/test.run2
+18
-0
No files found.
tests/CMakeLists.txt
View file @
ab1fe0c1
...
...
@@ -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 PTO-SOCXML Fe_bct_SOC
)
set
(
Testdirs_SOC Bi2Te3 Bi2Te3XML Fe_1l_SOC Fe_1l_SOCXML PTO-SOC PTO-SOCXML Fe_bct_SOC
Fe_bct_SOCXML
)
#The serial tests
if
(
${
Fleur_uses_serial
}
)
...
...
tests/tests/Fe_bct_SOC/files/inp
View file @
ab1fe0c1
strho=F,film=F,dos=F,isec1=99,ndir= 0,secvar=F
strho=F,film=F,dos=F,isec1=
99,ndir= 0,secvar=F
Fe fcc 2-atom uc
squ any ,invs=T,zrfs=T,invs2=T,jspins=2,l_noco=t,l_J=F
4.82246838
...
...
@@ -29,7 +29,7 @@ Window # 1
gauss=F 0.00100tria=F
0.000000 0.000000,l_soc=t,spav=F,off=F
frcor=F,slice=F,ctail=f,disp=F,kcrel=0,u2f=F,f2u=F,bmt=F
itmax=20,maxiter= 99,imix= 7,alpha= 0.05,spinf= 2.00
itmax=
20,maxiter= 99,imix= 7,alpha= 0.05,spinf= 2.00
swsp=F 2.20 2.20
lflip=F 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
...
...
tests/tests/Fe_bct_SOCXML/files/enpara
0 → 100644
View file @
ab1fe0c1
energy parameters for window 1 spin 1 mix= 1.000000
atom s p d f
--> 1 0.14626 0.22778 0.23428 0.25144 change: TTTT skiplo: 0
--> 2 0.14614 0.22771 0.23429 0.25140 change: TTTT skiplo: 0
energy parameters for window 1 spin 2 mix= 1.000000
atom s p d f
--> 1 0.14448 0.21092 0.26026 0.24602 change: TTTT skiplo: 0
--> 2 0.14459 0.21100 0.26027 0.24603 change: TTTT skiplo: 0
tests/tests/Fe_bct_SOCXML/files/inp.xml
0 → 100644
View file @
ab1fe0c1
<?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=
"T"
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_bct_SOCXML/files/sym.out
0 → 100644
View file @
ab1fe0c1
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_bct_SOCXML/test.desc
0 → 100644
View file @
ab1fe0c1
$test_name="Fleur Fe bct noco SOC XML";
$test_code="Fleur";
%test_requirements=("SOC",1,"complex",1);
$test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density
2.Run 20 iterations and compare convergence, fermi-energy & total energy
EOF
;
tests/tests/Fe_bct_SOCXML/test.run1
0 → 100644
View file @
ab1fe0c1
#juDFT Testscript
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::copyfile("files/enpara",$workdir);
jt::testrun("$executable -xmlInput",$workdir);
#now test output
$result=jt::test_fileexists("$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_bct_SOCXML/test.run2
0 → 100644
View file @
ab1fe0c1
#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::copyfile("files/enpara",$workdir);
jt::testrun("$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=",".*= *([^ ]*)",-2545.607623611,0.005);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.0000,0.1);
$result+=jt::test_grepnumber("$workdir/out","mm 2",".*mm 2 *([^ ]*)",0.05411,0.01);
jt::stageresult($workdir,$result,"2");
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