species.xsd 4.67 KB
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<?xml version="1.0"?>
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<schema xmlns="http://www.w3.org/2001/XMLSchema"
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  targetNamespace="http://www.quantum-simulation.org/ns/fpmd/fpmd-1.0"
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  xmlns:fpmd="http://www.quantum-simulation.org/ns/fpmd/fpmd-1.0">
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  <annotation>
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    <documentation>
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      version 2015-05-20
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      http://www.quantum-simulation.org
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      FPMD atomic species XML Schema specification.
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      Copyright (c) 2006-2015 The Regents of the University of California.
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    </documentation>
  </annotation>
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  <element name="species" type="fpmd:speciesType"/>
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  <complexType name="speciesType">
    <sequence minOccurs="0">
      <element name="description" type="string" minOccurs="0" maxOccurs="1"/>
      <element name="symbol" type="NMTOKEN"/>
      <element name="atomic_number" type="nonNegativeInteger"/>
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      <element name="mass" type="fpmd:positiveDouble"/>
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      <choice>
        <element name="norm_conserving_pseudopotential"
          type="fpmd:norm_conserving_pseudopotentialType"/>
        <element name="norm_conserving_semilocal_pseudopotential"
          type="fpmd:norm_conserving_semilocal_pseudopotentialType"/>
      </choice>
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    </sequence>
    <attribute name="name" type="NMTOKEN" use="optional"/>
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    <attribute name="href" type="anyURI" use="optional"/>
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  </complexType>
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  <complexType name="norm_conserving_pseudopotentialType">
    <sequence>
      <element name="valence_charge" type="nonNegativeInteger"/>
      <element name="lmax" type="nonNegativeInteger"/>
      <element name="llocal" type="nonNegativeInteger"/>
      <element name="nquad" type="nonNegativeInteger"/>
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      <element name="rquad" type="fpmd:nonNegativeDouble"/>
      <element name="mesh_spacing" type="fpmd:positiveDouble"/>
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      <element name="core_density" minOccurs="0" maxOccurs="1">
        <complexType>
          <simpleContent>
            <extension base="fpmd:doubleListType">
              <attribute name="size" type="positiveInteger" use="required"/>
            </extension>
          </simpleContent>
        </complexType>
      </element>
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      <element name="projector" minOccurs="1" maxOccurs="unbounded">
        <complexType>
          <sequence>
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            <element name="radial_potential" type="fpmd:doubleListType"/>
            <element name="radial_function" minOccurs="0"
              type="fpmd:doubleListType"/>
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          </sequence>
          <attribute name="l" type="nonNegativeInteger" use="required"/>
          <attribute name="size" type="positiveInteger" use="required"/>
        </complexType>
      </element>
    </sequence>
  </complexType>
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  <complexType name="norm_conserving_semilocal_pseudopotentialType">
    <sequence>
      <element name="valence_charge" type="nonNegativeInteger"/>
      <element name="mesh_spacing" type="fpmd:positiveDouble"/>
      <element name="core_density" minOccurs="0" maxOccurs="1">
        <complexType>
          <simpleContent>
            <extension base="fpmd:doubleListType">
              <attribute name="size" type="positiveInteger" use="required"/>
            </extension>
          </simpleContent>
        </complexType>
      </element>
      <element name="local_potential">
        <complexType>
          <simpleContent>
            <extension base="fpmd:doubleListType">
              <attribute name="size" type="positiveInteger" use="required"/>
            </extension>
          </simpleContent>
        </complexType>
      </element>
      <element name="projector" minOccurs="0" maxOccurs="unbounded">
        <complexType>
          <simpleContent>
            <extension base="fpmd:doubleListType">
              <attribute name="l" type="nonNegativeInteger" use="required"/>
              <attribute name="i" type="nonNegativeInteger" use="required"/>
              <attribute name="size" type="positiveInteger" use="required"/>
            </extension>
          </simpleContent>
        </complexType>
      </element>
      <element name="d_ij" minOccurs="0" maxOccurs="unbounded">
        <complexType>
          <simpleContent>
            <extension base="double">
              <attribute name="l" type="nonNegativeInteger" use="required"/>
              <attribute name="i" type="nonNegativeInteger" use="required"/>
              <attribute name="j" type="nonNegativeInteger" use="required"/>
            </extension>
          </simpleContent>
        </complexType>
      </element>
    </sequence>
  </complexType>

  <simpleType name="doubleListType">
    <list itemType="double"/>
  </simpleType>

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  <simpleType name="positiveDouble">
    <restriction base="double">
      <minExclusive value="0"/>
    </restriction>
  </simpleType>
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  <simpleType name="nonNegativeDouble">
    <restriction base="double">
      <minInclusive value="0"/>
    </restriction>
  </simpleType>
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</schema>