qmcpack/schema/particleset.xsd

<?xml version="1.0" encoding="UTF-8"?>
<!-- edited with XMLSPY v5 rel. 4 U (http://www.xmlspy.com) by Jeongnim Kim (University of Illinois) -->
<xs:schema xmlns:xs="http://www.w3.org/2001/XMLSchema" elementFormDefault="qualified" attributeFormDefault="unqualified">
  <xs:include schemaLocation="http://www.mcc.uiuc.edu/qmc/schema/qmcbase.xsd"/>
  <xs:complexType name="attribType">
    <xs:annotation>
      <xs:documentation>Generic attribute type of a class or object.</xs:documentation>
    </xs:annotation>
    <xs:simpleContent>
      <xs:extension base="xs:string">
        <xs:attribute name="name" type="xs:string" use="required">
          <xs:annotation>
            <xs:documentation>Name of the attribute type.</xs:documentation>
          </xs:annotation>
        </xs:attribute>
        <xs:attribute name="datatype" use="required">
          <xs:annotation>
            <xs:documentation>
            Data type of the attribType: stringArray, indexArray, posArray and scalarArray.
            </xs:documentation>
          </xs:annotation>
          <xs:simpleType>
            <xs:restriction base="xs:NMTOKEN">
              <xs:enumeration value="posArray"/>
              <xs:enumeration value="indexArray"/>
              <xs:enumeration value="scalarArray"/>
              <xs:enumeration value="stringArray"/>
              <xs:enumeration value="tensorArray"/>
            </xs:restriction>
          </xs:simpleType>
        </xs:attribute>
        <xs:attribute name="condition" use="optional" default="0">
          <xs:annotation>
            <xs:documentation>
            True if the values are in the unit. An example is posArray which can be in the unit 
            of a supercell or Cartesian unit.
            </xs:documentation>
          </xs:annotation>
          <xs:simpleType>
            <xs:restriction base="xs:NMTOKEN">
              <xs:enumeration value="0"/>
              <xs:enumeration value="1"/>
            </xs:restriction>
          </xs:simpleType>
        </xs:attribute>
      </xs:extension>
    </xs:simpleContent>
  </xs:complexType>
  <xs:complexType name="groupType">
    <xs:annotation>
      <xs:documentation>Species group</xs:documentation>
    </xs:annotation>
    <xs:sequence>
      <xs:element name="parameter" type="parameterType" minOccurs="0" maxOccurs="unbounded"/>
      <xs:element name="attrib" type="attribType" minOccurs="0" maxOccurs="unbounded"/>
    </xs:sequence>
    <xs:attribute name="name" type="xs:string" use="required"/>
    <xs:attribute name="size" type="xs:int" use="optional" default="0"/>
  </xs:complexType>
  <xs:complexType name="applicationType">
    <xs:simpleContent>
      <xs:extension base="xs:string">
        <xs:attribute name="name" type="xs:string"/>
        <xs:attribute name="role" type="xs:string"/>
        <xs:attribute name="class" type="xs:string"/>
        <xs:attribute name="version" type="xs:string"/>
      </xs:extension>
    </xs:simpleContent>
  </xs:complexType>
  <xs:complexType name="unitcellType">
    <xs:annotation>
      <xs:documentation>Define the unit cell of a simulation.</xs:documentation>
    </xs:annotation>
    <xs:sequence>
      <xs:element name="parameter" type="parameterType" minOccurs="0" maxOccurs="unbounded"/>
    </xs:sequence>
  </xs:complexType>
  <xs:complexType name="particleSetType">
    <xs:annotation>
      <xs:documentation>Define a set of particles. Typically used to give an input configuration. UnitCell is optional.</xs:documentation>
    </xs:annotation>
    <xs:sequence minOccurs="0">
      <xs:element name="unitcell" type="unitcellType" minOccurs="0">
        <xs:annotation>
          <xs:documentation>Define the unit cell of a simulation.</xs:documentation>
        </xs:annotation>
      </xs:element>
      <xs:element name="group" type="groupType" minOccurs="0" maxOccurs="unbounded"/>
      <xs:element name="attrib" type="attribType" minOccurs="0" maxOccurs="unbounded">
        <xs:annotation>
          <xs:documentation>Add generic particle attributes. The number of data per attribute is defined by num of ParticleSetType.</xs:documentation>
        </xs:annotation>
      </xs:element>
    </xs:sequence>
    <xs:attribute name="id" type="xs:ID" use="optional"/>
    <xs:attribute name="name" type="xs:string" use="required"/>
    <xs:attribute name="size" type="xs:int" use="optional" default="0">
      <xs:annotation>
        <xs:documentation>
          The number of particles contained in a ParticleSet.  If it is non-zero integer, 
          ohmms assumes that the input attributes (attribType) 
          contain the same number of data.
        </xs:documentation>
      </xs:annotation>
    </xs:attribute>
    <xs:attribute name="src" type="xs:string" use="optional"/>
  </xs:complexType>
</xs:schema>