Commit cff660e8 authored by Gregor Michalicek's avatar Gregor Michalicek

Adapt FleurInputSchema.xsd to the future implementation of multiple k point sets

parent ec7b7eee
......@@ -523,6 +523,7 @@
<xsd:element name="kPointList" type="KPointListType"/>
<xsd:element name="kPointDensity" type="KPointDensityType"/>
</xsd:choice>
<xsd:element maxOccurs="unbounded" minOccurs="0" name="altKPointSet" type="AltKPointSetType"/>
</xsd:sequence>
<xsd:attribute name="valenceElectrons" type="xsd:string" use="optional"/>
<xsd:attribute default="hist" name="mode" type="BZIntegrationModeEnum" use="optional"/>
......@@ -598,7 +599,20 @@
<xsd:attribute name="maxEnergy" type="xsd:string" use="required"/>
<xsd:attribute name="sigma" type="xsd:string" use="required"/>
</xsd:complexType>
<xsd:complexType name="AltKPointSetType">
<xsd:sequence>
<xsd:choice>
<xsd:element name="kPointMesh" type="KPointMeshType"/>
<xsd:element name="kPointCount" type="KPointCountType"/>
<xsd:element name="kPointList" type="KPointListType"/>
<xsd:element name="kPointDensity" type="KPointDensityType"/>
<xsd:element name="kPointListFile" type="KPointListFileType"/>
</xsd:choice>
</xsd:sequence>
<xsd:attribute name="purpose" type="KPointSetPurposeEnum" use="required"/>
</xsd:complexType>
<xsd:complexType name="KPointMeshType">
<xsd:attribute name="nx" type="xsd:positiveInteger" use="required"/>
<xsd:attribute name="ny" type="xsd:positiveInteger" use="required"/>
......@@ -630,6 +644,10 @@
<xsd:attribute name="gamma" type="FleurBool" use="required"/>
</xsd:complexType>
<xsd:complexType name="KPointListFileType">
<xsd:attribute name="filename" type="xsd:string" use="required"/>
</xsd:complexType>
<xsd:complexType name="SpecialPointType">
<xsd:simpleContent>
<xsd:extension base="String3DVecType">
......@@ -901,6 +919,13 @@
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType name="KPointSetPurposeEnum">
<xsd:restriction base="xsd:string">
<xsd:enumeration value="bands"/>
<xsd:enumeration value="GW"/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType name="NobleGasConfigEnum">
<xsd:restriction base="xsd:string">
<xsd:enumeration value="[He]"/>
......
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