Commit d454b2dd authored by Gregor Michalicek's avatar Gregor Michalicek

Added forces output to FleurOutputSchema.xsd

parent 993fa172
......@@ -54,6 +54,7 @@
<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="totalForcesOnRepresentativeAtoms" type="OutTotalForcesType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="totalEnergy" type="TotalEnergyType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="densityConvergence" type="DensityConvergenceType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="timing" type="TimingType"/>
......@@ -188,6 +189,24 @@
<xsd:attribute name="weight" type="xsd:double" use="required"/>
</xsd:complexType>
<xsd:complexType name="OutTotalForcesType">
<xsd:sequence>
<xsd:element maxOccurs="unbounded" minOccurs="0" name="forceTotal" type="ForceTotalType"/>
</xsd:sequence>
<xsd:attribute name="units" type="xsd:string" use="optional"/>
</xsd:complexType>
<xsd:complexType name="ForceTotalType">
<xsd:attribute name="atomType" type="xsd:integer" use="required"/>
<xsd:attribute name="x" type="xsd:double" use="required"/>
<xsd:attribute name="y" type="xsd:double" use="required"/>
<xsd:attribute name="z" type="xsd:double" use="required"/>
<xsd:attribute name="F_x" type="xsd:double" use="required"/>
<xsd:attribute name="F_y" type="xsd:double" use="required"/>
<xsd:attribute name="F_z" type="xsd:double" use="required"/>
<xsd:attribute name="units" type="xsd:string" use="optional"/>
</xsd:complexType>
<xsd:complexType name="TotalEnergyType">
<xsd:sequence maxOccurs="unbounded">
<xsd:element maxOccurs="1" minOccurs="0" name="sumOfEigenvalues" type="SumOfEigenvaluesType"/>
......
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