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fleur
fleur
Commits
53bfe67c
Commit
53bfe67c
authored
Dec 05, 2019
by
Robin Hilgers
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Plain Diff
All plot tests working correctly again.
parent
ceec974f
Changes
8
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8 changed files
with
28 additions
and
93 deletions
+28
-93
main/cdngen.F90
main/cdngen.F90
+2
-0
optional/plot.f90
optional/plot.f90
+5
-3
tests/tests/SiFilmSlicePlotXML/files/inp-2.xml
tests/tests/SiFilmSlicePlotXML/files/inp-2.xml
+2
-2
tests/tests/SiFilmSlicePlotXML/files/inp-3.xml
tests/tests/SiFilmSlicePlotXML/files/inp-3.xml
+0
-58
tests/tests/SiFilmSlicePlotXML/files/inp.xml
tests/tests/SiFilmSlicePlotXML/files/inp.xml
+3
-3
tests/tests/SiFilmSlicePlotXML/test.desc
tests/tests/SiFilmSlicePlotXML/test.desc
+1
-1
tests/tests/SiFilmSlicePlotXML/test.run2
tests/tests/SiFilmSlicePlotXML/test.run2
+15
-1
tests/tests/SiFilmSlicePlotXML/test.run3
tests/tests/SiFilmSlicePlotXML/test.run3
+0
-25
No files found.
main/cdngen.F90
View file @
53bfe67c
...
...
@@ -22,6 +22,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
USE
m_juDFT
USE
m_prpqfftmap
USE
m_cdnval
USE
m_plot
USE
m_cdn_io
USE
m_wrtdop
USE
m_cdntot
...
...
@@ -160,6 +161,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
IF
(
mpi
%
irank
==
0
)
THEN
CALL
writeDensity
(
stars
,
noco
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
CDN_ARCHIVE_TYPE_CDN_const
,
CDN_INPUT_DEN_const
,&
0
,
-1.0
,
0.0
,
.FALSE.
,
outDen
,
'cdn_slice'
)
IF
(
sliceplot
%
iplot
.EQ.
1
)
CALL
makeplots
(
stars
,
atoms
,
sphhar
,
vacuum
,
input
,
oneD
,
sym
,
cell
,
noco
,
outDen
,
1
,
sliceplot
)
END
IF
CALL
juDFT_end
(
"slice OK"
,
mpi
%
irank
)
END
IF
...
...
optional/plot.f90
View file @
53bfe67c
...
...
@@ -890,7 +890,7 @@ CONTAINS
END
SUBROUTINE
matrixplot
SUBROUTINE
procplot
(
stars
,
atoms
,
sphhar
,
vacuum
,
input
,
oneD
,
sym
,
cell
,
&
SUBROUTINE
procplot
(
stars
,
atoms
,
sphhar
,
sliceplot
,
vacuum
,
input
,
oneD
,
sym
,
cell
,
&
noco
,
denmat
,
plot_const
)
! According to iplot, we process which exact plots we make after we assured
...
...
@@ -902,6 +902,7 @@ CONTAINS
TYPE
(
t_stars
),
INTENT
(
IN
)
::
stars
TYPE
(
t_atoms
),
INTENT
(
IN
)
::
atoms
TYPE
(
t_sphhar
),
INTENT
(
IN
)
::
sphhar
TYPE
(
t_sliceplot
),
INTENT
(
IN
)
::
sliceplot
TYPE
(
t_vacuum
),
INTENT
(
IN
)
::
vacuum
TYPE
(
t_input
),
INTENT
(
IN
)
::
input
TYPE
(
t_oneD
),
INTENT
(
IN
)
::
oneD
...
...
@@ -921,7 +922,8 @@ CONTAINS
! Additive term for iplot: 2
IF
(
plot_const
.EQ.
1
)
THEN
factor
=
1.0
denName
=
'denIn'
IF
(
sliceplot
%
slice
)
denName
=
'slice'
IF
(
.NOT.
sliceplot
%
slice
)
denName
=
'denIn'
score
=
.FALSE.
potnorm
=
.FALSE.
IF
(
input
%
jspins
.EQ.
2
)
THEN
...
...
@@ -1154,7 +1156,7 @@ CONTAINS
allowplot
=
BTEST
(
sliceplot
%
iplot
,
plot_const
)
.OR.
(
MODULO
(
sliceplot
%
iplot
,
2
)
.EQ.
1
)
IF
(
allowplot
)
THEN
CALL
checkplotinp
()
CALL
procplot
(
stars
,
atoms
,
sphhar
,
vacuum
,
input
,
oneD
,
sym
,
cell
,
&
CALL
procplot
(
stars
,
atoms
,
sphhar
,
sliceplot
,
vacuum
,
input
,
oneD
,
sym
,
cell
,
&
noco
,
denmat
,
plot_const
)
END
IF
CALL
timestop
(
"Plotting iplot plots"
)
...
...
tests/tests/SiFilmSlicePlotXML/files/inp-2.xml
View file @
53bfe67c
...
...
@@ -24,7 +24,7 @@
</cell>
<xcFunctional
name=
"pbe"
relativisticCorrections=
"F"
/>
<atomSpecies>
<species
name=
"Si-1"
element=
"Si"
atomicNumber=
"14"
coreStates=
"4"
magMom=
".00000000"
flipSpin
=
"T
"
>
<species
name=
"Si-1"
element=
"Si"
atomicNumber=
"14"
coreStates=
"4"
magMom=
".00000000"
flipSpin
Phi=
".00000000"
flipSpinTheta=
"0.000000"
flipSpinScale=
"F
"
>
<mtSphere
radius=
"2.16000000"
gridPoints=
"521"
logIncrement=
".02200000"
/>
<atomicCutoffs
lmax=
"8"
lnonsphr=
"6"
/>
<energyParameters
s=
"3"
p=
"3"
d=
"3"
f=
"4"
/>
...
...
@@ -51,7 +51,7 @@
<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=
"
0
"
/>
<plotting
iplot=
"
2
"
/>
<chargeDensitySlicing
numkpt=
"2"
minEigenval=
"-0.28"
maxEigenval=
"-0.14"
nnne=
"0"
pallst=
"T"
/>
<specialOutput
eonly=
"F"
bmt=
"F"
/>
</output>
...
...
tests/tests/SiFilmSlicePlotXML/files/inp-3.xml
deleted
100644 → 0
View file @
ceec974f
<?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"
/>
<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=
"T"
>
<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=
"2"
/>
<chargeDensitySlicing
numkpt=
"2"
minEigenval=
"-0.28"
maxEigenval=
"-0.14"
nnne=
"0"
pallst=
"T"
/>
<specialOutput
eonly=
"F"
bmt=
"F"
/>
</output>
</fleurInput>
tests/tests/SiFilmSlicePlotXML/files/inp.xml
View file @
53bfe67c
...
...
@@ -24,7 +24,7 @@
</cell>
<xcFunctional
name=
"pbe"
relativisticCorrections=
"F"
/>
<atomSpecies>
<species
name=
"Si-1"
element=
"Si"
atomicNumber=
"14"
coreStates=
"4"
magMom=
".00000000"
flipSpin
=
"T
"
>
<species
name=
"Si-1"
element=
"Si"
atomicNumber=
"14"
coreStates=
"4"
magMom=
".00000000"
flipSpin
Phi=
".00000000"
flipSpinTheta=
"0.000000"
flipSpinScale=
"F
"
>
<mtSphere
radius=
"2.16000000"
gridPoints=
"521"
logIncrement=
".02200000"
/>
<atomicCutoffs
lmax=
"8"
lnonsphr=
"6"
/>
<energyParameters
s=
"3"
p=
"3"
d=
"3"
f=
"4"
/>
...
...
@@ -47,11 +47,11 @@
<force
calculate=
"T"
relaxXYZ=
"TTT"
/>
</atomGroup>
</atomGroups>
<output
dos=
"F"
band=
"F"
vacdos=
"F"
slice=
"
T
"
>
<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=
"
2
"
/>
<plotting
iplot=
"
0
"
/>
<chargeDensitySlicing
numkpt=
"2"
minEigenval=
"-0.28"
maxEigenval=
"-0.14"
nnne=
"0"
pallst=
"T"
/>
<specialOutput
eonly=
"F"
bmt=
"F"
/>
</output>
...
...
tests/tests/SiFilmSlicePlotXML/test.desc
View file @
53bfe67c
$test_name="Fleur Si film slice plot";
$test_code="Fleur";
$test_stages=
3
;
$test_stages=
2
;
$test_desc=<<EOF
Simple test of Fleur with three steps:
1.Generate a starting density and perform a single iteration.
...
...
tests/tests/SiFilmSlicePlotXML/test.run2
View file @
53bfe67c
...
...
@@ -7,5 +7,19 @@ jt::testrun($executable,$workdir);
#now test output
$result+=min(jt::test_fileexists("$workdir/cdn_slice"),jt::test_fileexists("$workdir/cdn_slice.hdf"));
#now test output
$result=jt::test_fileexists("$workdir/slice.xsf");
# unit cell
$result+=jt::test_grepexists("$workdir/slice.xsf",".0000000 11.36143");
$result+=jt::test_grepexists("$workdir/slice.xsf","1.93419");
# atom positions
$result+=jt::test_grepexists("$workdir/slice.xsf","3.35012");
$result+=jt::test_grepexists("$workdir/slice.xsf",".39481");
$result+=jt::test_grepexists("$workdir/slice.xsf","2.23341");
# density values
$result+=jt::test_grepexists("$workdir/slice.xsf","1.596943750"); # line 24
$result+=jt::test_grepexists("$workdir/slice.xsf","9.618902941"); # line 289
$result+=jt::test_grepexists("$workdir/slice.xsf","2.872946019"); # line 521
$result+=jt::test_grepexists("$workdir/slice.xsf","0.211894348"); # line 523
$result+=jt::test_grepexists("$workdir/slice.xsf","1.097842867"); # line 3018
jt::stageresult($workdir,$result,"2");
tests/tests/SiFilmSlicePlotXML/test.run3
deleted
100644 → 0
View file @
ceec974f
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp-3.xml","$workdir/inp.xml");
jt::copyfile("files/plot_inp",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/InDen.xsf");
# unit cell
$result+=jt::test_grepexists("$workdir/InDen.xsf",".0000000 11.36143");
$result+=jt::test_grepexists("$workdir/InDen.xsf","1.93419");
# atom positions
$result+=jt::test_grepexists("$workdir/InDen.xsf","3.35012");
$result+=jt::test_grepexists("$workdir/InDen.xsf",".39481");
$result+=jt::test_grepexists("$workdir/InDen.xsf","2.23341");
# density values
$result+=jt::test_grepexists("$workdir/InDen.xsf","1.596943750"); # line 24
$result+=jt::test_grepexists("$workdir/InDen.xsf","9.618902941"); # line 289
$result+=jt::test_grepexists("$workdir/InDen.xsf","2.872946019"); # line 521
$result+=jt::test_grepexists("$workdir/InDen.xsf","0.211894348"); # line 523
$result+=jt::test_grepexists("$workdir/InDen.xsf","1.097842867"); # line 3018
jt::stageresult($workdir,$result,"3");
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