Commit 990393dc authored by Daniel Wortmann's avatar Daniel Wortmann

Modified SS tests to use more general q-vector. Test results compared with v26e.

parent 9fe1447a
......@@ -5,4 +5,4 @@ beta = 1.5707963268,b_cons_y = 0.0000000000
-- logical parameters --
l_ss=T,l_mperp=F,l_constr=F
mix_b= 0.500
qss=( 0.5000000000, 0.5000000000, 0.0000000000)
qss=( 0.3000000000, 0.1000000000, 0.0000000000)
8 8 T ! nop,nop2,symor
1 1 T ! nop,nop2,symor
! 1
1 0 0 0.00000
0 1 0 0.00000
0 0 1 0.00000
! 2
0 1 0 0.00000
1 0 0 0.00000
0 0 1 0.00000
! 3
0 1 0 0.00000
1 0 0 0.00000
-1 -1 -1 0.00000
! 4
1 0 0 0.00000
0 1 0 0.00000
-1 -1 -1 0.00000
! 5
1 1 1 0.00000
0 0 -1 0.00000
0 -1 0 0.00000
! 6
1 1 1 0.00000
0 0 -1 0.00000
-1 0 0 0.00000
! 7
0 0 -1 0.00000
1 1 1 0.00000
-1 0 0 0.00000
! 8
0 0 -1 0.00000
1 1 1 0.00000
0 -1 0 0.00000
......@@ -9,9 +9,9 @@ jt::testrun($executable,$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 20 is completed");
$result+=jt::test_grepnumber("$workdir/out","to ef",".*: *([^ ]*)",0.2740,0.001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-1272.953549,0.0001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.000274,0.01);
$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",3.852,0.01);
$result+=jt::test_grepnumber("$workdir/out","to ef",".*: *([^ ]*)",0.322107,0.001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-1273.0878571350,0.00001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.000,0.01);
$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",3.93316,0.001);
jt::stageresult($workdir,$result,"2");
......@@ -10,7 +10,7 @@
<magnetism jspins="2" l_noco="T" l_J="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F" off="F" soc66="T"/>
<nocoParams l_ss="T" l_mperp="F" l_constr="F" l_disp="F" sso_opt="FFF" mix_b=".50000000" thetaJ=".00000000" nsh="0">
<qss>.500000000000000 .500000000000000 .000000000000000</qss>
<qss>.300000000000000 .100000000000000 .000000000000000</qss>
</nocoParams>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
......
8 8 T ! nop,nop2,symor
1 1 T ! nop,nop2,symor
! 1
1 0 0 0.00000
0 1 0 0.00000
0 0 1 0.00000
! 2
0 1 0 0.00000
1 0 0 0.00000
0 0 1 0.00000
! 3
0 1 0 0.00000
1 0 0 0.00000
-1 -1 -1 0.00000
! 4
1 0 0 0.00000
0 1 0 0.00000
-1 -1 -1 0.00000
! 5
1 1 1 0.00000
0 0 -1 0.00000
0 -1 0 0.00000
! 6
1 1 1 0.00000
0 0 -1 0.00000
-1 0 0 0.00000
! 7
0 0 -1 0.00000
1 1 1 0.00000
-1 0 0 0.00000
! 8
0 0 -1 0.00000
1 1 1 0.00000
0 -1 0 0.00000
......@@ -12,9 +12,9 @@ $result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
$result=jt::test_grepexists("$workdir/out","it= 20 is completed");
$result+=jt::test_grepnumber("$workdir/out","to ef",".*: *([^ ]*)",0.2740,0.001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-1272.953549,0.0001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.000274,0.01);
$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",3.852,0.01);
$result+=jt::test_grepnumber("$workdir/out","to ef",".*: *([^ ]*)",0.322107,0.001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-1273.0878571350,0.00001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.000,0.01);
$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",3.93316,0.001);
jt::stageresult($workdir,$result,"1");
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