Commit 02300a33 authored by Henning Janssen's avatar Henning Janssen

Unify basic Hubbard 1 test

- made a little less sensitive
parent d23949bc
This diff is collapsed.
$test_name="Fleur Gd Hubbard 1";
$test_name="Fleur Gd Hubbard 1 SOC";
$test_code="Fleur";
%test_requirements=("SOC",0);
%test_requirements=("SOC",1);
$test_stages=1;
$test_desc=<<EOF
Simple testthe Hubbard 1 method without SOC:
Simple testthe Hubbard 1 method with SOC:
1. Generate starting density, run 2 Iterations with one Hubbard iteration in between
for f-orbitals. Ensure that the density matrix is reasonable
EOF
......
......@@ -10,10 +10,12 @@ $result+=jt::test_grepexists("$workdir/out","Hubbard 1 it= 1 is completed");
#Test for the input file of the solver
$result+=jt::test_fileexists("$workdir/Hubbard1/hubbard1.cfg");
$result+=jt::test_fileexists("$workdir/Hubbard1/hloc.cfg");
#Test if the SOC parameter is correct
$result+=jt::test_grepnumber("$workdir/Hubbard1/hloc.cfg","xiSOC","xiSOC *([^ ]*)",0.21978,0.00001);
#test for one eigval file
$result+=jt::test_fileexists("$workdir/Hubbard1/eigval7part.dat");
#test density matrix
$result+=jt::test_grepnumber("$workdir/out","nmmp occupation distance:",": *([^ ]*)",7.00015383049998,0.00001);
$result+=jt::test_grepnumber("$workdir/out","nmmp element distance:",": *([^ ]*)",1.00023177097908,0.00001);
$result+=jt::test_grepnumber("$workdir/out","nmmp occupation distance:",": *([^ ]*)",6.99968080424677,0.0001);
$result+=jt::test_grepnumber("$workdir/out","nmmp element distance:",": *([^ ]*)",0.997526549354331,0.0001);
jt::stageresult($workdir,$result,"1");
This diff is collapsed.
$test_name="Fleur Gd Hubbard 1 SOC";
$test_code="Fleur";
%test_requirements=("SOC",1);
$test_stages=1;
$test_desc=<<EOF
Simple testthe Hubbard 1 method with SOC:
1. Generate starting density, run 2 Iterations with one Hubbard iteration in between
for f-orbitals. Ensure that the density matrix is reasonable
EOF
;
#juDFT Testscript
jt::copyfile("files/inp.xml",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
$result+=jt::test_grepexists("$workdir/out","Hubbard 1 it= 1 is completed");
#Test for the input file of the solver
$result+=jt::test_fileexists("$workdir/Hubbard1/hubbard1.cfg");
$result+=jt::test_fileexists("$workdir/Hubbard1/hloc.cfg");
#Test if the SOC parameter is correct
$result+=jt::test_grepnumber("$workdir/Hubbard1/hloc.cfg","xiSOC","xiSOC *([^ ]*)",0.21978,0.00001);
#test for one eigval file
$result+=jt::test_fileexists("$workdir/Hubbard1/eigval7part.dat");
#test density matrix
$result+=jt::test_grepnumber("$workdir/out","nmmp occupation distance:",": *([^ ]*)",6.99968080424677,0.00001);
$result+=jt::test_grepnumber("$workdir/out","nmmp element distance:",": *([^ ]*)",0.997526549354331,0.00001);
jt::stageresult($workdir,$result,"1");
......@@ -53,7 +53,7 @@ endif()
#Tests for EDsolver
if (FLEUR_USE_EDSOLVER)
set(SerialParallelTests ${SerialParallelTests} Gd_Hubbard1 Gd_Hubbard1_SOC Gd_Hubbard1_noSYM)
set(SerialParallelTests ${SerialParallelTests} Gd_Hubbard1 Gd_Hubbard1_noSYM)
endif()
......
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