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fleur
Commit 9471ce97 authored by Gregor Michalicek's avatar Gregor Michalicek
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Added test case for EELS

parent 038800fb
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tests/CMakeLists.txt
View file @ 9471ce97
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 PTO PTOXML Fe_fcc Fe_fccXML Fe_1l_SOC Fe_1l_SOCXML PTO-SOC PTO-SOCXML Fe_bct_SOC Fe_bct_SOCXML GaAsMultiUForceXML)
set(Testdirs CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS
CuDOSXML Fe_bct_LO Fe_bct_LOXML Fe_bct Fe_bctXML PTO PTOXML Fe_fcc Fe_fccXML
Fe_1l_SOC Fe_1l_SOCXML PTO-SOC PTO-SOCXML Fe_bct_SOC Fe_bct_SOCXML
GaAsMultiUForceXML TiO2eels)
#Check if all tests (including those running for a long time) should be executed
if (all_tests)
......
tests/tests/TiO2eels/files/corespec_inp 0 → 100644
View file @ 9471ce97
&csinp
csi%verb = 1
csi%type = 1
csi%edge = 'L'
csi%edgeidx = 3
csi%lx = 2
csi%ek0 = 300
csi%emn = -1
csi%emx = 15
csi%ein = 1.
/
tests/tests/TiO2eels/files/fort.37 0 → 100644
View file @ 9471ce97
0 1 430.098 4.3808E-03 0.0000E+00 5.3804E-03 0.0000E+00
0 1 431.098 1.1145E-03 0.0000E+00 2.2368E-03 0.0000E+00
0 1 432.098 5.4398E-07 0.0000E+00 2.4874E-06 0.0000E+00
0 1 433.098 5.7937E-15 0.0000E+00 3.4247E-14 0.0000E+00
0 1 434.098 2.8353E-27 0.0000E+00 1.4684E-26 0.0000E+00
0 1 435.098 8.8574E-14 0.0000E+00 4.1369E-13 0.0000E+00
0 1 436.098 2.1025E-05 0.0000E+00 9.0098E-05 0.0000E+00
0 1 437.098 4.6458E-02 0.0000E+00 1.4574E-01 0.0000E+00
0 1 438.098 1.9176E-01 0.0000E+00 2.2600E-01 0.0000E+00
0 1 439.098 7.0534E-02 0.0000E+00 1.1324E-01 0.0000E+00
0 1 440.098 7.8333E-02 0.0000E+00 3.2395E-01 0.0000E+00
0 1 441.098 7.8703E-02 0.0000E+00 1.5333E-01 0.0000E+00
0 1 442.098 2.8849E-02 0.0000E+00 1.2373E-01 0.0000E+00
0 1 443.098 8.9866E-04 0.0000E+00 5.0424E-03 0.0000E+00
0 1 444.098 4.6961E-03 0.0000E+00 1.9480E-02 0.0000E+00
0 1 445.098 1.7447E-03 0.0000E+00 1.9236E-03 0.0000E+00
0 1 446.098 7.4332E-03 0.0000E+00 7.6095E-03 0.0000E+00
1 1 430.098 6.3784E-02 0.0000E+00 3.5411E-02 0.0000E+00
1 1 431.098 1.4520E-02 0.0000E+00 1.4683E-02 0.0000E+00
1 1 432.098 3.7277E-06 0.0000E+00 1.6287E-05 0.0000E+00
1 1 433.098 2.0842E-14 0.0000E+00 2.2391E-13 0.0000E+00
1 1 434.098 1.7334E-26 0.0000E+00 9.6432E-26 0.0000E+00
1 1 435.098 6.6101E-13 0.0000E+00 2.7179E-12 0.0000E+00
1 1 436.098 1.7587E-04 0.0000E+00 5.9129E-04 0.0000E+00
1 1 437.098 5.1795E-01 0.0000E+00 9.5547E-01 0.0000E+00
1 1 438.098 3.0585E+00 0.0000E+00 1.4812E+00 0.0000E+00
1 1 439.098 1.0505E+00 0.0000E+00 7.4181E-01 0.0000E+00
1 1 440.098 6.7892E-01 0.0000E+00 2.1229E+00 0.0000E+00
1 1 441.098 1.1043E+00 0.0000E+00 1.0042E+00 0.0000E+00
1 1 442.098 2.3789E-01 0.0000E+00 8.1016E-01 0.0000E+00
1 1 443.098 4.3919E-03 0.0000E+00 3.2996E-02 0.0000E+00
1 1 444.098 4.0029E-02 0.0000E+00 1.2750E-01 0.0000E+00
1 1 445.098 2.6406E-02 0.0000E+00 1.2632E-02 0.0000E+00
1 1 446.098 1.1761E-01 0.0000E+00 4.9857E-02 0.0000E+00
tests/tests/TiO2eels/files/inp 0 → 100644
View file @ 9471ce97
strho=F,film=F,dos=T,isec1= 99,ndir=-1,secvar=F
TiO2 Rutile
squ any ,invs=T,zrfs=T,invs2=T,jspins=1,l_noco=F,l_J=F
8.68140538
5.59170190 5.59170190 1.00000000
pw91 non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
2
**********************************
Ti 22 5 8 757 2.280000 0.015000
2,force =T,nlo= 1,llo= 1
0.000000 0.000000 0.000000 4.000000
2.000000 2.000000 2.000000 4.000000
**********************************
O 8 1 6 429 1.290000 0.024000
4,force =T,nlo= 0,llo=
0.612000 0.612000 0.000000 2.000000
-0.612000 -0.612000 0.000000 2.000000
0.388000 -0.388000 1.000000 2.000000
-0.388000 0.388000 1.000000 2.000000
**********************************
9.000000 8.000000
vchk=F,cdinf=F,pot8=F,gw=0,gw_neigd= 0
lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=F
6 4
1 0
Window # 1
-1.80000 1.00000 44.00000
3.80000 =kmax
gauss=F 0.00100tria=F
0.000000 0.000000,l_soc=F,spav=F,off=F
frcor=F,slice=F,ctail=T,disp=F,kcrel=0,u2f=F,f2u=F,bmt=F
itmax= 1,maxiter= 99,imix= 7,alpha=0.0500,spinf= 2.00
swsp=F 0.00 0.00
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
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 111 111
emin_dos= -0.50000,emax_dos= 0.50000,sig_dos= 0.01500
nkpt= 3
tests/tests/TiO2eels/files/readme.txt 0 → 100644
View file @ 9471ce97
This test is for the EELS code path. It compares several values in the generated fort.37
file with those in the reference file provided in this folder.
tests/tests/TiO2eels/files/sym.out 0 → 100644
View file @ 9471ce97
16 16 F ! 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 0.50000
0 1 0 0.50000
0 0 -1 0.50000
! 4
1 0 0 0.50000
0 -1 0 0.50000
0 0 1 0.50000
! 5
0 -1 0 0.50000
1 0 0 0.50000
0 0 1 0.50000
! 6
-1 0 0 0.00000
0 -1 0 0.00000
0 0 1 0.00000
! 7
0 1 0 0.50000
-1 0 0 0.50000
0 0 1 0.50000
! 8
0 1 0 0.50000
-1 0 0 0.50000
0 0 -1 0.50000
! 9
0 -1 0 0.00000
-1 0 0 0.00000
0 0 -1 0.00000
! 10
0 1 0 0.00000
1 0 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 0.50000
0 -1 0 0.50000
0 0 -1 0.50000
! 13
-1 0 0 0.50000
0 1 0 0.50000
0 0 1 0.50000
! 14
0 -1 0 0.50000
1 0 0 0.50000
0 0 -1 0.50000
! 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/TiO2eels/test.desc 0 → 100644
View file @ 9471ce97
$test_name="Fleur TiO2 EELS spectrum";
$test_code="Fleur";
$test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density and run a single iteration
2.Generate EELS spectrum and compare some values
EOF
;
tests/tests/TiO2eels/test.run1 0 → 100644
View file @ 9471ce97
#juDFT Testscript
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
$result+=min(jt::test_fileexists("$workdir/cdn1"),jt::test_fileexists("$workdir/cdn.hdf"));
jt::stageresult($workdir,$result,"1");
tests/tests/TiO2eels/test.run2 0 → 100644
View file @ 9471ce97
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/corespec_inp","$workdir");
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_grepexists("$workdir/fort.37","435.09");
$result+=jt::test_grepexists("$workdir/fort.37","1.917");
$result+=jt::test_grepexists("$workdir/fort.37","438.09");
$result+=jt::test_grepexists("$workdir/fort.37","1.050");
$result+=jt::test_grepexists("$workdir/fort.37","2.236");
$result+=jt::test_grepexists("$workdir/fort.37","3.299");
$result+=jt::test_grepexists("$workdir/fort.37"," 0 1 430.09");
$result+=jt::test_grepexists("$workdir/fort.37"," 1 1 446.09");
jt::stageresult($workdir,$result,"2");
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