Commit df09adc2 authored by Daniel Wortmann's avatar Daniel Wortmann
Browse files

Added a few additional tests

parent f88c3819
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/kpts",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= *1 *is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",-0.242,0.005);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-1272.68,0.01);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= *1",": *([^ ]*)",18.1,0.5);
jt::stageresult($workdir,$result,"2");
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/kpts",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 29 is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",-0.157899,0.00001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-1272.707,0.001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 29",": *([^ ]*)",0.0000,0.00001);
jt::stageresult($workdir,$result,"2");
energy parameters for window 1 spin 1 mix= 1.000000
atom s p d f
--> 1 -0.21189 -0.22276 -0.27582 -0.24757 change: TTTT skiplo: 0
vacuum parameter= -0.22738 change: T second vacuum= -0.22738
energy parameters for window 1 spin 2 mix= 1.000000
atom s p d f
--> 1 -0.19368 -0.18712 -0.16807 -0.17348 change: TTTT skiplo: 0
vacuum parameter= -0.19223 change: T second vacuum= -0.19223
strho=F,film=T,dos=F,isec1=99,ndir= 0,secvar=F
Fe Monolayer Ag lattice constant
squ any ,invs=T,zrfs=T,invs2=T,jspins=2,l_noco=F,l_J=F
5.45886450
5.79000000 9.68000000 1.00000000
pbe non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
1
**********************************
Fe 26 7 10 623 2.590000 0.019000
1,force =T,nlo= 0,llo=
0.000000 0.000000 0.000000 2.000000
**********************************
11.500000 9.600000
vchk=F,cdinf=F,pot8=F,gw=0,gw_neigd= 0
lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=T
8
1 0
Window # 1
-0.80000 0.50000 8.00000
3.80000 =kmax
gauss=F 0.00100tria=F
0.000000 0.000000,l_soc=t,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= 0.05,spinf= 2.00
swsp=F 2.20
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 111
emin_dos= -0.50000,emax_dos= 0.50000,sig_dos= 0.01500
nkpt= 8
4 4.0000000000 F
1.00000 1.00000 1.00000
-1.00000 1.00000 1.00000
1.00000 -1.00000 1.00000
-1.00000 -1.00000 1.00000
2 1 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
$test_name="Fleur Fe Monolayer SOC";
$test_code="Fleur";
%test_requirements=("SOC",1);
$test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density
2.Run 29 iterations and compare convergence, fermi-energy & total energy
EOF
;
#juDFT Testscript
jt::copyfile("files/enpara",$workdir);
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/kpts",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun($executable,$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");
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/kpts",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
#test orbital moment
$result+=jt::test_grepnumber("$workdir/out","mm 1",".* 1 *([^ ]*)",0.287,0.001);
$result+=jt::test_grepnumber("$workdir/out","qfix",".*x= *([^ ]*)",1.0,0.0001);
jt::stageresult($workdir,$result,"2");
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/kpts",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 29 is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",-0.157899,0.00001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-1272.707,0.001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 29",": *([^ ]*)",0.0000,0.00001);
jt::stageresult($workdir,$result,"2");
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
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
6.82000000 6.82000000 1.00000000
pbe non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
2
**********************************
Fe 26 7 8 565 2.350000 0.021000
1,force =T,nlo= 0,llo=
0.000000 0.000000 0.000000 4.000000
**********************************
Fe 26 7 8 565 2.350000 0.021000
1,force =T,nlo= 0,llo=
2.000000 2.000000 2.000000 4.000000
**********************************
10.200000 8.500000
vchk=F,cdinf=F,pot8=F,gw=0,gw_neigd= 0
lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=T
6 6
1 0
Window # 1
-0.80000 1.00000 16.00000
3.40000 =kmax
gauss=F 0.00100tria=F
0.000000 0.000000,l_soc=F,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
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
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= 5
3 8.0000000000
3.00000 3.00000 2.00000 8.00000
3.00000 1.00000 2.00000 16.00000
1.00000 1.00000 2.00000 8.00000
atom-type 1,l_relax=F
alpha = 0.0000000000,b_cons_x = 0.0000000000
beta = 0.0000000000,b_cons_y = 0.0000000000
atom-type 2,l_relax=F
alpha = 0.0000000000,b_cons_x = 0.0000000000
beta = 3.1415926536,b_cons_y = 0.0000000000
-- logical parameters --
l_ss=F,l_mperp=F,l_constr=F
mix_b= 0.500
qss=( 0.0000000000, 0.0000000000, 0.0000000000)
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
$test_name="Fleur Fe bct non-collinear";
$test_code="Fleur";
%test_requirements=("SOC",0,"complex",1);
$test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density
2.Run 20 iterations and compare convergence, fermi-energy & total energy
EOF
;
#juDFT Testscript
jt::copyfile("files/nocoinp",$workdir);
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/kpts",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun($executable,$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");
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/nocoinp",$workdir);
jt::copyfile("$workdir/cdn1","$workdir/rhomat_inp");
jt::copyfile("files/kpts",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun($executable,$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=",".*= *([^ ]*)",-2545.607,0.005);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.0000,0.09);
$result+=jt::test_grepnumber("$workdir/out","mm 2",".*mm 2 *([^ ]*)",1.73,0.03);
jt::stageresult($workdir,$result,"2");
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