Commit 6c461756 authored by Gregor Michalicek's avatar Gregor Michalicek
Browse files

Added first test for XML input file.

Note: The XML output is not yet tested with this test.
parent 0953f153
set(Testdirs CuBulk Fe_1l Fe-Atom CuBand CuDOS Fe_bct_LO Fe_bct NiO_ldau PTO Fe_fcc)
set(Testdirs_INVS CuBulk Fe_1l Fe-Atom CuBand CuDOS)
set(Testdirs CuBulk CuBulkXML Fe_1l Fe-Atom CuBand CuDOS Fe_bct_LO Fe_bct NiO_ldau PTO Fe_fcc)
set(Testdirs_INVS CuBulk CuBulkXML Fe_1l Fe-Atom CuBand CuDOS)
set(Testdirs_SOC Bi2Te3 Fe_1l_SOC PTO-SOC Fe_bct_SOC)
#The serial tests
energy parameters for window 1 spin 1 mix= 1.000000
atom s p d f
--> 1 0.22652 0.22652 0.21267 0.22652 change: TTTT skiplo: 0
--> 2 0.22652 0.22652 0.21267 0.22652 change: TTTT skiplo: 0
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.27">
Cu bulk
<cutoffs Kmax="3.50000000" Gmax="15.00000000" 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="22.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="4" gamma="F"/>
<energyParameterLimits ellow="-0.80000000" elup="0.50000000"/>
<symmetry spgrp="p4m" invs="T" zrfs="T"/>
<bulkLattice scale="0.970000000000" latnam="squ">
<xcFunctional name="pz" relativisticCorrections="F"/>
<species name="Cu-1" element="Cu" atomicNumber="29" coreStates="7" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.20000000" gridPoints="935" logIncrement=".01300000"/>
<atomicCutoffs lmax="12" lnonsphr="8"/>
<energyParameters s="4" p="4" d="3" f="4"/>
<atomGroup species="Cu-1">
<relPos>0.0 0.0 1.0/2.0</relPos>
<force calculate="T" relaxXYZ="TTT"/>
<atomGroup species="Cu-1">
<relPos>1.0/2.0 1.0/2.0 0.0</relPos>
<force calculate="T" relaxXYZ="TTT"/>
<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"/>
$test_name="Fleur Cu Bulk - XML";
Simple test of Fleur with XML input with one step:
1.Generate a starting density and run 1 iteration and compare fermi-energy & total energy
#juDFT Testscript
jt::testrun("$executable -xmlInput",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",": *([^ ]*)",0.4250,0.0001);
$result+=jt::test_grepnumber("$workdir/out","total energy=","= *([^ ]*)",-3305.008,0.001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densitie","1: *([^ ]*)",49.035,0.001);
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment