Commit e79861a3 authored by Gregor Michalicek's avatar Gregor Michalicek

Corrected tests some tests

parent c6b93b6a
strho=F,film=f,dos=f,isec1=99,ndir= 0,secvar=F
strho=F,film=f,dos=f,isec1= 99,ndir= 0,secvar=F
FLEUR input generated with ASE
squ p4m ,invs=t,zrfs=t,invs2=T,jspins=1,l_noco=F,l_J=F
4.815397
......@@ -29,7 +29,7 @@ Window # 1
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= 0.05,spinf= 2.00
itmax= 1,maxiter= 99,imix= 7,alpha= 0.05,spinf= 2.00
swsp=F 1.00 -0.50
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
......
strho=F,film=f,dos=T,isec1=99,ndir=-1,secvar=F
strho=F,film=f,dos=T,isec1= 99,ndir=-1,secvar=F
FLEUR input generated with ASE
squ p4m ,invs=t,zrfs=t,invs2=T,jspins=1,l_noco=F,l_J=F
4.815397
......@@ -29,7 +29,7 @@ Window # 1
gauss=F 0.00100tria=t
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= 0.05,spinf= 2.00
itmax= 1,maxiter= 99,imix= 7,alpha= 0.05,spinf= 2.00
swsp=F 1.00 -0.50
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
......
strho=F,film=F,dos=F,isec1=99,ndir= 0,secvar=F
strho=T,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
......@@ -29,7 +29,7 @@ Window # 1
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
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
......
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
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/inp2","$workdir/inp");
jt::copyfile("files/nocoinp",$workdir);
jt::copyfile("$workdir/cdn1","$workdir/rhomat_inp");
jt::copyfile("files/kpts",$workdir);
......
strho=F,film=F,dos=F,isec1=99,ndir= 0,secvar=F
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
......@@ -29,7 +29,7 @@ Window # 1
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=04,maxiter= 99,imix= 7,alpha= 0.05,spinf= 2.00
itmax= 4,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
......
strho=F,film=F,dos=F,isec1=99,ndir= 0,secvar=F
strho=T,film=F,dos=F,isec1= 99,ndir= 0,secvar=F
Fe fcc
any any ,invs=T,zrfs=F,invs2=F,jspins=2,l_noco=T,l_J=F
0.00000000 3.41000000 3.41000000
......@@ -25,7 +25,7 @@ Window # 1
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
itmax= 20,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
......
strho=F,film=F,dos=F,isec1= 99,ndir= 0,secvar=F
Fe fcc
any any ,invs=T,zrfs=F,invs2=F,jspins=2,l_noco=T,l_J=F
0.00000000 3.41000000 3.41000000
3.41000000 0.00000000 3.41000000
3.41000000 3.41000000 0.00000000 0.00000000 1.00000000
pbe non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
1
**********************************
Fe 26 7 8 565 2.350000 0.021000
1,force =T,nlo= 0,llo=
0.000000 0.000000 0.000000 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
1 0
Window # 1
-0.80000 1.00000 8.00000
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
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= 1,nx= 1,ny= 1,nz= 1
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp2","$workdir/inp");
jt::copyfile("$workdir/cdn1","$workdir/rhomat_inp");
jt::copyfile("files/kpts","$workdir");
......
strho=F,film=F,dos=F,isec1=99,ndir= 0,secvar=F
strho=F,film=F,dos=F,isec1= 99,ndir= 0,secvar=F
NiO bct uc (AFM1)
squ any ,invs=T,zrfs=T,invs2=T,jspins=2,l_noco=F,l_J=F
5.60523560
......@@ -39,7 +39,7 @@ Window # 1
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= 9,maxiter= 99,imix= 7,alpha= 0.05,spinf= 2.00
itmax= 9,maxiter= 99,imix= 7,alpha= 0.05,spinf= 2.00
swsp=F 1.10 0.00 -1.10 0.00
lflip=F 1 1 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
......
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp",$workdir);
jt::copyfile("$workdir/cdn1","$workdir/rhomat_inp");
jt::copyfile("files/kpts",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$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);
$result=jt::test_grepexists("$workdir/out","it= 9 is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",0.263,0.001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-3191.9717,0.001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= *9",": *([^ ]*)",0.6,0.1);
$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",1.75,0.03);
jt::stageresult($workdir,$result,"1");
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp",$workdir);
jt::copyfile("$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= 9 is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",0.263,0.001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-3191.9717,0.001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= *9",": *([^ ]*)",0.6,0.1);
$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",1.75,0.03);
jt::stageresult($workdir,$result,"2");
strho=F,film=F,dos=F,isec1=99,ndir= 0,secvar=F
strho=F,film=F,dos=F,isec1= 99,ndir= 0,secvar=F
FLEUR input generated with ASE
squ any ,invs=F,zrfs=F,invs2=T,jspins=1,l_noco=F,l_J=F
7.47856168
......@@ -40,7 +40,7 @@ Window # 1
gauss=F 0.00331tria=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= 0.05,spinf= 2.00
itmax= 1,maxiter= 99,imix= 7,alpha= 0.05,spinf= 2.00
swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 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
......
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::copyfile("files/enpara",$workdir);
jt::testrun($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);
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi",".*: *([^ ]*)",0.211131,0.001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-22006.6532375,0.01);
jt::stageresult($workdir,$result,"1");
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/enpara",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi",".*: *([^ ]*)",0.211131,0.001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-22006.6532375,0.01);
jt::stageresult($workdir,$result,"2");
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