From c8d90e7afcf5bbd997f1b01a35316431df7cd626 Mon Sep 17 00:00:00 2001
From: Gregor Michalicek <g.michalicek@fz-juelich.de>
Date: Tue, 2 Aug 2016 14:12:58 +0200
Subject: [PATCH] Added Fe_bctXML test. Works.

---
 tests/CMakeLists.txt                |  2 +-
 tests/tests/Fe_bctXML/files/.jobdir |  2 +
 tests/tests/Fe_bctXML/files/inp.xml | 57 +++++++++++++++++++++++++
 tests/tests/Fe_bctXML/files/sym.out | 65 +++++++++++++++++++++++++++++
 tests/tests/Fe_bctXML/test.desc     | 10 +++++
 tests/tests/Fe_bctXML/test.run1     | 14 +++++++
 tests/tests/Fe_bctXML/test.run2     | 17 ++++++++
 7 files changed, 166 insertions(+), 1 deletion(-)
 create mode 100644 tests/tests/Fe_bctXML/files/.jobdir
 create mode 100644 tests/tests/Fe_bctXML/files/inp.xml
 create mode 100644 tests/tests/Fe_bctXML/files/sym.out
 create mode 100644 tests/tests/Fe_bctXML/test.desc
 create mode 100644 tests/tests/Fe_bctXML/test.run1
 create mode 100644 tests/tests/Fe_bctXML/test.run2

diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt
index da651af7..34d1db89 100644
--- a/tests/CMakeLists.txt
+++ b/tests/CMakeLists.txt
@@ -1,6 +1,6 @@
 enable_testing()
 
-set(Testdirs CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML Fe_bct_LO Fe_bct_LOXML Fe_bct NiO_ldau PTO Fe_fcc)
+set(Testdirs CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML Fe_bct_LO Fe_bct_LOXML Fe_bct Fe_bctXML NiO_ldau PTO Fe_fcc)
 set(Testdirs_INVS CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML)
 set(Testdirs_SOC Bi2Te3 Fe_1l_SOC PTO-SOC Fe_bct_SOC)
 
diff --git a/tests/tests/Fe_bctXML/files/.jobdir b/tests/tests/Fe_bctXML/files/.jobdir
new file mode 100644
index 00000000..58f6e67d
--- /dev/null
+++ b/tests/tests/Fe_bctXML/files/.jobdir
@@ -0,0 +1,2 @@
+iff316
+conv
diff --git a/tests/tests/Fe_bctXML/files/inp.xml b/tests/tests/Fe_bctXML/files/inp.xml
new file mode 100644
index 00000000..83eadeaf
--- /dev/null
+++ b/tests/tests/Fe_bctXML/files/inp.xml
@@ -0,0 +1,57 @@
+<?xml version="1.0" encoding="UTF-8" standalone="no"?>
+<fleurInput fleurInputVersion="0.27">
+   <comment>
+      Fe fcc 2-atom uc
+   </comment>
+   <calculationSetup>
+      <cutoffs Kmax="3.40000000" Gmax="10.20000000" GmaxXC="8.50000000" numbands="0"/>
+      <scfLoop itmax="20" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
+      <coreElectrons ctail="F" frcor="F" kcrel="0"/>
+      <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="F" l_mperp="F" l_constr="F" l_disp="F" sso_opt="FFF" mix_b="0.5" thetaJ="0.0" nsh="0">
+         <qss>0.0 0.0 0.0</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"/>
+      <bzIntegration valenceElectrons="16.00000000" mode="hist" fermiSmearingEnergy=".00100000">
+         <kPointCount count="5" gamma="F"/>
+      </bzIntegration>
+      <energyParameterLimits ellow="-.80000000" elup="1.00000000"/>
+   </calculationSetup>
+   <cell>
+      <symmetryFile filename="sym.out"/>
+      <bulkLattice scale="1.000000000000" latnam="squ">
+         <a1>4.82246838</a1>
+         <c>6.82000000</c>
+      </bulkLattice>
+   </cell>
+   <xcFunctional name="pbe" relativisticCorrections="F"/>
+   <atomSpecies>
+      <species name="Fe-1" element="Fe" atomicNumber="26" coreStates="7" magMom="2.20000000" flipSpin="T">
+         <mtSphere radius="2.35000000" gridPoints="565" logIncrement=".02100000"/>
+         <atomicCutoffs lmax="8" lnonsphr="6"/>
+         <energyParameters s="4" p="4" d="3" f="4"/>
+      </species>
+   </atomSpecies>
+   <atomGroups>
+      <atomGroup species="Fe-1">
+         <relPos>0.0 0.0 0.0</relPos>
+         <force calculate="T" relaxXYZ="TTT"/>
+         <nocoParams l_relax="F" l_magn="F" M="0.0" alpha="0.0" beta="0.0" b_cons_x="0.0" b_cons_y="0.0"/>
+      </atomGroup>
+      <atomGroup species="Fe-1">
+         <relPos>0.5 0.5 0.5</relPos>
+         <force calculate="T" relaxXYZ="TTT"/>
+         <nocoParams l_relax="F" l_magn="F" M="0.0" alpha="0.0" beta="3.1415926536" b_cons_x="0.0" b_cons_y="0.0"/>
+      </atomGroup>
+   </atomGroups>
+   <output dos="F" band="F" vacdos="F" slice="F">
+      <checks vchk="F" cdinf="F" disp="F"/>
+      <densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
+      <vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
+      <plotting iplot="F" score="F" plplot="F"/>
+      <chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
+      <specialOutput form66="F" eonly="F" bmt="F"/>
+   </output>
+</fleurInput>
diff --git a/tests/tests/Fe_bctXML/files/sym.out b/tests/tests/Fe_bctXML/files/sym.out
new file mode 100644
index 00000000..fdc627cc
--- /dev/null
+++ b/tests/tests/Fe_bctXML/files/sym.out
@@ -0,0 +1,65 @@
+          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
diff --git a/tests/tests/Fe_bctXML/test.desc b/tests/tests/Fe_bctXML/test.desc
new file mode 100644
index 00000000..fc1bc003
--- /dev/null
+++ b/tests/tests/Fe_bctXML/test.desc
@@ -0,0 +1,10 @@
+$test_name="Fleur Fe bct non-collinear XML";
+$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
+;
diff --git a/tests/tests/Fe_bctXML/test.run1 b/tests/tests/Fe_bctXML/test.run1
new file mode 100644
index 00000000..d691e389
--- /dev/null
+++ b/tests/tests/Fe_bctXML/test.run1
@@ -0,0 +1,14 @@
+#juDFT Testscript
+
+jt::copyfile("files/inp.xml",$workdir);
+jt::copyfile("files/sym.out",$workdir);
+
+jt::testrun("$executable -xmlInput",$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");
diff --git a/tests/tests/Fe_bctXML/test.run2 b/tests/tests/Fe_bctXML/test.run2
new file mode 100644
index 00000000..96a15be2
--- /dev/null
+++ b/tests/tests/Fe_bctXML/test.run2
@@ -0,0 +1,17 @@
+#juDFT Testscript
+#The following arguments are passed: executable, working directory
+
+jt::copyfile("files/inp.xml",$workdir);
+jt::copyfile("$workdir/cdn1","$workdir/rhomat_inp");
+jt::copyfile("files/sym.out",$workdir);
+	
+jt::testrun("$executable -xmlInput",$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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