Commit c6b93b6a authored by Gregor Michalicek's avatar Gregor Michalicek

Corrected Fe_1l test and inp file format of CuBulk test

parent 5c407f8f
strho=t,film=f,dos=F,isec1=99,ndir= 0,secvar=F
strho=t,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=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=T,dos=F,isec1=99,ndir= 0,secvar=F
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
......@@ -24,7 +24,7 @@ Window # 1
gauss=F 0.00100tria=F
0.100000 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 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
......
......@@ -3,8 +3,7 @@ $test_code="Fleur";
%test_requirements=("SOC",0);
$test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density
2.Run 29 iterations and compare convergence, fermi-energy & total energy
Simple test of Fleur with one step:
1.Generate a starting density and run a single iteration and compare convergence, fermi-energy & total energy
EOF
;
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/kpts",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$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");
$result=jt::test_grepexists("$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= *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");
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