From 32604ab2b97e6ebd0a0d26a7a096d8ff65079780 Mon Sep 17 00:00:00 2001
From: Gregor Michalicek <g.michalicek@fz-juelich.de>
Date: Tue, 2 Aug 2016 18:44:36 +0200
Subject: [PATCH] Added PTOXML test. Works.

Worked only after explicitly initializing the irrelevant
parts of the el0 array in r_inpXML. Otherwise a "floating invalid"
error showed up in enpara, line 217.
---
 io/r_inpXML.F90                  |  2 +
 tests/CMakeLists.txt             |  2 +-
 tests/tests/PTO/test.desc        |  7 ++-
 tests/tests/PTOXML/files/inp.xml | 73 ++++++++++++++++++++++++++++++++
 tests/tests/PTOXML/files/sym.out | 33 +++++++++++++++
 tests/tests/PTOXML/test.desc     | 10 +++++
 tests/tests/PTOXML/test.run1     | 14 ++++++
 7 files changed, 136 insertions(+), 5 deletions(-)
 create mode 100644 tests/tests/PTOXML/files/inp.xml
 create mode 100644 tests/tests/PTOXML/files/sym.out
 create mode 100644 tests/tests/PTOXML/test.desc
 create mode 100644 tests/tests/PTOXML/test.run1

diff --git a/io/r_inpXML.F90 b/io/r_inpXML.F90
index 5f8010a9..6882ea84 100644
--- a/io/r_inpXML.F90
+++ b/io/r_inpXML.F90
@@ -1317,6 +1317,8 @@ SUBROUTINE r_inpXML(&
    ALLOCATE(enpara%lchange(0:atoms%lmaxd,atoms%ntype,input%jspins))
    ALLOCATE(atoms%l_dulo(atoms%nlod,atoms%ntype)) ! For what is this?
 
+   enpara%el0 = 0.0
+   enpara%ello0 = 0.0
    enpara%lchange = .FALSE.
    dimension%nstd = 29
 
diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt
index da902c93..8bb6e846 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 Fe_bctXML NiO_ldau NiO_ldauXML 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 NiO_ldauXML PTO PTOXML 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/PTO/test.desc b/tests/tests/PTO/test.desc
index 495e683b..b4cec25b 100644
--- a/tests/tests/PTO/test.desc
+++ b/tests/tests/PTO/test.desc
@@ -1,11 +1,10 @@
 $test_name="PTO one iteration with LOs";
 $test_code="Fleur";
 %test_requirements=("SOC",0,"complex",1);
-$test_stages=2;
+$test_stages=1;
 $test_desc=<<EOF
-Simple test of Fleur with two steps:
-1.Generate a starting density
-2.Run a single iteration and test for ef, total energy
+Simple test of Fleur with one step:
+1.Generate a starting density and run a single iteration and test for ef, total energy
 Uses: LOs
 EOF
 ;
diff --git a/tests/tests/PTOXML/files/inp.xml b/tests/tests/PTOXML/files/inp.xml
new file mode 100644
index 00000000..cbc43b04
--- /dev/null
+++ b/tests/tests/PTOXML/files/inp.xml
@@ -0,0 +1,73 @@
+<?xml version="1.0" encoding="UTF-8" standalone="no"?>
+<fleurInput fleurInputVersion="0.27">
+   <comment>
+      PTO
+   </comment>
+   <calculationSetup>
+      <cutoffs Kmax="4.50000000" Gmax="12.00000000" GmaxXC="10.00000000" numbands="0"/>
+      <scfLoop itmax="1" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
+      <coreElectrons ctail="T" frcor="F" kcrel="0"/>
+      <magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
+      <soc theta=".00000000" phi=".00000000" l_soc="F" spav="F" off="F" soc66="T"/>
+      <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="42.00000000" mode="hist" fermiSmearingEnergy=".00331000">
+         <kPointCount count="1" gamma="F"/>
+      </bzIntegration>
+      <energyParameterLimits ellow="-1.80000000" elup="1.00000000"/>
+   </calculationSetup>
+   <cell>
+      <symmetryFile filename="sym.out"/>
+      <bulkLattice scale="1.000000000000" latnam="squ">
+         <a1>7.478561680000</a1>
+         <c>7.987106080000</c>
+      </bulkLattice>
+   </cell>
+   <xcFunctional name="wc" relativisticCorrections="F"/>
+   <atomSpecies>
+      <species name="Pb-1" element="Pb" atomicNumber="82" coreStates="19" magMom=".00000000" flipSpin="T">
+         <mtSphere radius="2.10000000" gridPoints="853" logIncrement=".01600000"/>
+         <atomicCutoffs lmax="12" lnonsphr="8"/>
+         <energyParameters s="6" p="6" d="6" f="5"/>
+         <lo type="SCLO" l="2" n="5" eDeriv="0"/>
+      </species>
+      <species name="Ti-2" element="Ti" atomicNumber="22" coreStates="5" magMom=".00000000" flipSpin="T">
+         <mtSphere radius="1.95000000" gridPoints="517" logIncrement=".02300000"/>
+         <atomicCutoffs lmax="8" lnonsphr="6"/>
+         <energyParameters s="4" p="4" d="3" f="4"/>
+         <lo type="SCLO" l="1" n="3" eDeriv="0"/>
+      </species>
+      <species name="O-3" element="O" atomicNumber="8" coreStates="1" magMom=".00000000" flipSpin="T">
+         <mtSphere radius="1.35000000" gridPoints="293" logIncrement=".03500000"/>
+         <atomicCutoffs lmax="6" lnonsphr="4"/>
+         <energyParameters s="2" p="2" d="3" f="4"/>
+      </species>
+   </atomSpecies>
+   <atomGroups>
+      <atomGroup species="Pb-1">
+         <relPos>.000000000000/2.000000000000 .000000000000/2.000000000000 1.000000000000/2.000000000000</relPos>
+         <force calculate="T" relaxXYZ="TTT"/>
+      </atomGroup>
+      <atomGroup species="Ti-2">
+         <relPos>.500000000000 .500000000000 .035000000000</relPos>
+         <force calculate="T" relaxXYZ="TTT"/>
+      </atomGroup>
+      <atomGroup species="O-3">
+         <relPos>.500000000000 .000000000000 .113000000000</relPos>
+         <relPos>.000000000000 .500000000000 .113000000000</relPos>
+         <force calculate="T" relaxXYZ="TTT"/>
+      </atomGroup>
+      <atomGroup species="O-3">
+         <relPos>.500000000000 .500000000000 -.396000000000</relPos>
+         <force calculate="T" relaxXYZ="TTT"/>
+      </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/PTOXML/files/sym.out b/tests/tests/PTOXML/files/sym.out
new file mode 100644
index 00000000..163ce0c7
--- /dev/null
+++ b/tests/tests/PTOXML/files/sym.out
@@ -0,0 +1,33 @@
+           8           8 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
diff --git a/tests/tests/PTOXML/test.desc b/tests/tests/PTOXML/test.desc
new file mode 100644
index 00000000..87a169a9
--- /dev/null
+++ b/tests/tests/PTOXML/test.desc
@@ -0,0 +1,10 @@
+$test_name="PTO one iteration with LOs (XML codepath)";
+$test_code="Fleur";
+%test_requirements=("SOC",0,"complex",1);
+$test_stages=1;
+$test_desc=<<EOF
+Simple test of Fleur with one step:
+1.Generate a starting density and run a single iteration and test for ef, total energy
+Uses: LOs
+EOF
+;
diff --git a/tests/tests/PTOXML/test.run1 b/tests/tests/PTOXML/test.run1
new file mode 100644
index 00000000..bc35786b
--- /dev/null
+++ b/tests/tests/PTOXML/test.run1
@@ -0,0 +1,14 @@
+#juDFT Testscript
+#The following arguments are passed: executable, working directory
+
+jt::copyfile("files/inp.xml",$workdir);
+jt::copyfile("files/sym.out",$workdir);
+	
+jt::testrun("$executable -xmlInput",$workdir);
+
+#now test output
+$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,"1");
-- 
GitLab