Skip to content

GitLab

fleur
fleur
Commit 53bfe67c authored by Robin Hilgers's avatar Robin Hilgers
Browse files
Options

All plot tests working correctly again.

parent ceec974f
Hide whitespace changes
Inline Side-by-side
Showing with 28 additions and 93 deletions
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" flipSpinPhi=".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" flipSpinPhi=".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");
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment