Commit d2f26218 authored by Gregor Michalicek's avatar Gregor Michalicek

Added some missing elements to FleurOutputSchema.xsd

parent f8cd0f91
......@@ -6,6 +6,7 @@
<xsd:complexType name="FleurOutputType">
<xsd:all>
<xsd:element maxOccurs="1" minOccurs="0" name="programVersion" type="ProgramVersionType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="parallelizationParameters" type="ParallelizationParametersType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="startDateAndTime" type="DateAndTimeType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="inputData" type="InputDataType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="scfLoop" type="OutSCFLoopType"/>
......@@ -19,6 +20,7 @@
<xsd:element maxOccurs="1" minOccurs="0" name="targetComputerArchitectures" type="xsd:string"/>
<xsd:element maxOccurs="1" minOccurs="0" name="precision" type="PrecisionType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="targetStructureClass" type="TargetStructureClassType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="additionalCompilerFlags" type="AdditionalCompilerFlagsType"/>
</xsd:all>
<xsd:attribute name="version" type="xsd:string" use="required"/>
</xsd:complexType>
......@@ -31,6 +33,14 @@
<xsd:list itemType="xsd:string"/>
</xsd:simpleType>
<xsd:simpleType name="AdditionalCompilerFlagType">
<xsd:list itemType="xsd:string"/>
</xsd:simpleType>
<xsd:complexType name="ParallelizationParametersType">
<xsd:attribute name="mpiPEs" type="xsd:integer" use="required"/>
</xsd:complexType>
<xsd:complexType name="DateAndTimeType">
<xsd:attribute name="date" type="xsd:string" use="required"/>
<xsd:attribute name="time" type="xsd:string" use="required"/>
......@@ -54,6 +64,7 @@
<xsd:element maxOccurs="unbounded" minOccurs="0" name="coreStates" type="OutCoreStatesType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="allElectronCharges" type="ChargeDensityType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="magneticMomentsInMTSpheres" type="MTMagneticMomentsType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="orbitalMagneticMomentsInMTSpheres" type="MTOrbMagneticMomentsType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="totalForcesOnRepresentativeAtoms" type="OutTotalForcesType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="totalEnergy" type="TotalEnergyType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="densityConvergence" type="DensityConvergenceType"/>
......@@ -174,6 +185,13 @@
<xsd:attribute name="units" type="xsd:string" use="optional"/>
</xsd:complexType>
<xsd:complexType name="MTOrbMagneticMomentsType">
<xsd:sequence maxOccurs="unbounded">
<xsd:element maxOccurs="unbounded" minOccurs="0" name="orbMagMoment" type="MagneticMomentType"/>
</xsd:sequence>
<xsd:attribute name="units" type="xsd:string" use="optional"/>
</xsd:complexType>
<xsd:complexType name="MagneticMomentType">
<xsd:attribute name="atomType" type="xsd:integer" use="required"/>
<xsd:attribute name="moment" type="xsd:double" use="required"/>
......
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