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fleur
Commit 0abc6fe8 authored by Gregor Michalicek's avatar Gregor Michalicek
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Add first Wannier test

parent 67212232
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tests/CMakeLists.txt
View file @ 0abc6fe8
......@@ -10,7 +10,10 @@ if (all_tests)
set(Testdirs ${Testdirs} Bi2Te3 Bi2Te3XML NiO_ldau NiO_ldauXML)
endif()
#Add Wannier tests if fleur is compiled with Wannier support
if (${FLEUR_USE_WANN})
set(Testdirs ${Testdirs} Cwann)
endif()
#The serial tests
if (${FLEUR_USE_SERIAL})
......
tests/tests/Cwann/files/enpara 0 → 100644
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energy parameters for window 1 spin 1 mix= 1.000000
atom s p d f
--> 1 2.00000 2.00000 3.00000 4.00000 change: FFFF skiplo: 0
tests/tests/Cwann/files/inp 0 → 100644
View file @ 0abc6fe8
strho=f,film=F,dos=F,isec1= 99,ndir= 0,secvar=F
unnamed project
any any ,invs=T,zrfs=F,invs2=F,jspins=1,l_noco=F
0.00000000 3.37100000 3.37100000
3.37100000 0.00000000 3.37100000
3.37100000 3.37100000 0.00000000 0.00000000 1.00000000
pbe non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
1
**********************************
C 6 1 6 311 1.280000 0.032000
2,force =F,nlo= 0,llo=
-1.000000 -1.000000 -1.000000 8.000000
1.000000 1.000000 1.000000 8.000000
**********************************
13.900000 11.600000
vchk=F,cdinf=F,pot8=F,gw=0,numbands= 0
lpr=0,form66=F,l_f=F,eonly=F,eig66=F
4
1 0
Window # 1
-0.80000 1.50000 8.00000
4.00000
gauss=F 0.00100tria=F
0.00000 0.00000,l_soc=F
frcor=F,slice=F,ctail=T,disp=F,kcrel=0,u2f=F,f2u=F
itmax= 1,maxiter= 99,imix= 7,alpha= 0.05,spinf= 2.00
swsp=F 0.00
lflip=F 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 001
emin_dos= -0.50000,emax_dos= 0.50000,sig_dos= 0.01500
nkpt= 3
tests/tests/Cwann/files/kpts 0 → 100644
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10 8.0000000000
3.00000 3.00000 3.00000 2.00000
1.00000 3.00000 3.00000 6.00000
1.00000 4.00000 4.00000 6.00000
3.00000 3.00000 5.00000 6.00000
2.00000 2.00000 3.00000 6.00000
2.00000 3.00000 4.00000 12.00000
2.00000 4.00000 5.00000 12.00000
3.00000 4.00000 4.00000 6.00000
1.00000 1.00000 1.00000 2.00000
1.00000 2.00000 2.00000 6.00000
tests/tests/Cwann/files/kpts-2 0 → 100644
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8 1.0000000000
0.00000 0.00000 0.00000 1.00000
0.00000 0.00000 0.50000 1.00000
0.00000 0.50000 0.00000 1.00000
0.00000 0.50000 0.50000 1.00000
0.50000 0.00000 0.00000 1.00000
0.50000 0.00000 0.50000 1.00000
0.50000 0.50000 0.00000 1.00000
0.50000 0.50000 0.50000 1.00000
tests/tests/Cwann/files/sym.out 0 → 100644
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48 48 F ! 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 0 0 0.00000
0 0 1 0.00000
! 3
-1 0 0 0.00000
0 -1 0 0.00000
1 1 1 0.50000
! 4
0 -1 0 0.00000
-1 0 0 0.00000
1 1 1 0.50000
! 5
0 1 0 0.00000
1 0 0 0.00000
-1 -1 -1 0.50000
! 6
1 0 0 0.00000
0 1 0 0.00000
-1 -1 -1 0.50000
! 7
-1 0 0 0.00000
0 -1 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
0 0 1 0.00000
1 0 0 0.00000
-1 -1 -1 0.50000
! 10
0 0 1 0.00000
0 1 0 0.00000
-1 -1 -1 0.50000
! 11
1 1 1 0.50000
0 -1 0 0.00000
0 0 -1 0.00000
! 12
1 1 1 0.50000
-1 0 0 0.00000
0 0 -1 0.00000
! 13
-1 0 0 0.00000
1 1 1 0.50000
0 0 -1 0.00000
! 14
1 0 0 0.00000
0 0 1 0.00000
-1 -1 -1 0.50000
! 15
0 1 0 0.00000
0 0 1 0.00000
-1 -1 -1 0.50000
! 16
0 -1 0 0.00000
1 1 1 0.50000
0 0 -1 0.00000
! 17
-1 0 0 0.00000
0 0 -1 0.00000
0 -1 0 0.00000
! 18
0 1 0 0.00000
-1 -1 -1 0.50000
1 0 0 0.00000
! 19
0 -1 0 0.00000
0 0 -1 0.00000
-1 0 0 0.00000
! 20
1 0 0 0.00000
-1 -1 -1 0.50000
0 1 0 0.00000
! 21
1 1 1 0.50000
0 0 -1 0.00000
0 -1 0 0.00000
! 22
0 0 1 0.00000
-1 -1 -1 0.50000
1 0 0 0.00000
! 23
1 1 1 0.50000
0 0 -1 0.00000
-1 0 0 0.00000
! 24
0 0 1 0.00000
-1 -1 -1 0.50000
0 1 0 0.00000
! 25
0 0 -1 0.00000
-1 0 0 0.00000
0 -1 0 0.00000
! 26
0 0 -1 0.00000
0 -1 0 0.00000
-1 0 0 0.00000
! 27
-1 -1 -1 0.50000
0 1 0 0.00000
1 0 0 0.00000
! 28
-1 -1 -1 0.50000
1 0 0 0.00000
0 1 0 0.00000
! 29
0 0 1 0.00000
0 1 0 0.00000
1 0 0 0.00000
! 30
1 1 1 0.50000
-1 0 0 0.00000
0 -1 0 0.00000
! 31
1 1 1 0.50000
0 -1 0 0.00000
-1 0 0 0.00000
! 32
0 0 1 0.00000
1 0 0 0.00000
0 1 0 0.00000
! 33
0 0 -1 0.00000
1 1 1 0.50000
-1 0 0 0.00000
! 34
0 0 -1 0.00000
1 1 1 0.50000
0 -1 0 0.00000
! 35
-1 -1 -1 0.50000
0 0 1 0.00000
1 0 0 0.00000
! 36
-1 -1 -1 0.50000
0 0 1 0.00000
0 1 0 0.00000
! 37
-1 0 0 0.00000
1 1 1 0.50000
0 -1 0 0.00000
! 38
0 1 0 0.00000
0 0 1 0.00000
1 0 0 0.00000
! 39
0 -1 0 0.00000
1 1 1 0.50000
-1 0 0 0.00000
! 40
1 0 0 0.00000
0 0 1 0.00000
0 1 0 0.00000
! 41
1 0 0 0.00000
-1 -1 -1 0.50000
0 0 1 0.00000
! 42
0 1 0 0.00000
-1 -1 -1 0.50000
0 0 1 0.00000
! 43
0 -1 0 0.00000
0 0 -1 0.00000
1 1 1 0.50000
! 44
-1 0 0 0.00000
0 0 -1 0.00000
1 1 1 0.50000
! 45
-1 -1 -1 0.50000
1 0 0 0.00000
0 0 1 0.00000
! 46
-1 -1 -1 0.50000
0 1 0 0.00000
0 0 1 0.00000
! 47
0 0 -1 0.00000
0 -1 0 0.00000
1 1 1 0.50000
! 48
0 0 -1 0.00000
-1 0 0 0.00000
1 1 1 0.50000
tests/tests/Cwann/files/wann_inp 0 → 100644
View file @ 0abc6fe8
wan90version 2
projgen
endjobs
tests/tests/Cwann/files/wann_inp2 0 → 100644
View file @ 0abc6fe8
wan90version 2
byindex 1 8
matrixmmn
prepwan90
matrixamn
endjobs
tests/tests/Cwann/test.desc 0 → 100644
View file @ 0abc6fe8
$test_name="C: simple test for the Wannier code";
$test_code="Fleur";
$test_stages=3;
$test_desc=<<EOF
Simple test of Fleur with three steps:
1.Generate a starting density and run 1 iteration
2.Generate projections for Wannier functions
3.Generate input for Wannier90 code
Uses: Wannier
EOF
;
tests/tests/Cwann/test.run1 0 → 100644
View file @ 0abc6fe8
#juDFT Testscript
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::copyfile("files/enpara",$workdir);
jt::copyfile("files/kpts",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
jt::stageresult($workdir,$result,"1");
tests/tests/Cwann/test.run2 0 → 100644
View file @ 0abc6fe8
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/projgen_inp",$workdir);
jt::copyfile("files/wann_inp",$workdir);
jt::copyfile("files/kpts-2","$workdir/kpts");
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_grepexists("$workdir/proj"," 8 8");
$result+=jt::test_grepexists("$workdir/proj"," 1 -3 1 0");
$result+=jt::test_grepexists("$workdir/proj"," 2 -3 4 0");
$result+=jt::test_grepexists("$workdir/proj"," 0.000000 0.000000 0.000000 0.000000 1.00");
jt::stageresult($workdir,$result,"2");
tests/tests/Cwann/test.run3 0 → 100644
View file @ 0abc6fe8
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/wann_inp2","$workdir/wann_inp");
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/WF1.amn");
$result+=jt::test_fileexists("$workdir/WF1.mmn");
$result+=jt::test_fileexists("$workdir/WF1.eig");
$result+=jt::test_fileexists("$workdir/WF1.win");
$result+=jt::test_fileexists("$workdir/WF1.wout");
$result+=jt::test_grepexists("$workdir/WF1.eig"," 1 1 -9.96004957");
$result+=jt::test_grepexists("$workdir/WF1.eig"," 8 1 24.36259922");
$result+=jt::test_grepexists("$workdir/WF1.eig"," 8 8 27.60170066");
$result+=jt::test_grepexists("$workdir/WF1.eig"," 5 6 16.51363508");
#Note:WF1.amn and WF1.mmn seem to differ strongly from the reference result.
#But this does not seem to be relevant as invoking wannier90.x WF1 yields high precision results.
#$result+=jt::test_grepexists("$workdir/WF1.amn"," 8 8 8");
#$result+=jt::test_grepexists("$workdir/WF1.amn"," 1 1 1 -0.21709150");
#$result+=jt::test_grepexists("$workdir/WF1.amn"," 8 2 1 0.000000000000 0.29174760");
#$result+=jt::test_grepexists("$workdir/WF1.amn"," 2 6 2 0.000000000000 -0.01714566");
#$result+=jt::test_grepexists("$workdir/WF1.amn"," 3 5 2 -0.18082932");
#$result+=jt::test_grepexists("$workdir/WF1.amn"," 8 8 8 0.000000000000 -0.11210751");
#$result+=jt::test_grepexists("$workdir/WF1.amn"," 6 7 8 -0.33695808");
#$result+=jt::test_grepexists("$workdir/WF1.mmn"," 8 8 8");
#$result+=jt::test_grepexists("$workdir/WF1.mmn"," 1 2 0 0 0");
#$result+=jt::test_grepexists("$workdir/WF1.mmn"," -0.757938912603");
#$result+=jt::test_grepexists("$workdir/WF1.mmn"," 0.257799685127");
#$result+=jt::test_grepexists("$workdir/WF1.mmn"," 8 7 0 0 1");
jt::stageresult($workdir,$result,"3");
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