qmcpack/schema/wavefunction.xsd

<?xml version="1.0" encoding="UTF-8"?>
<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="gridType">
    <xs:simpleContent>
      <xs:extension base="xs:string">
        <xs:attribute name="ri" type="xs:double" default="1.e-6"/>
        <xs:attribute name="rf" type="xs:double" default="1.e2"/>
        <xs:attribute name="npts" type="xs:integer" default="1001"/>
        <xs:attribute name="step" type="xs:double" default="0.0125"/>
        <xs:attribute name="scale" type="xs:double" default="-1.0"/>
        <xs:attribute name="type" default="log">
          <xs:simpleType>
            <xs:restriction base="xs:NMTOKEN">
              <xs:enumeration value="log"/>
              <xs:enumeration value="linear"/>
              <xs:enumeration value="numerical"/>
            </xs:restriction>
          </xs:simpleType>
        </xs:attribute>
      </xs:extension>
    </xs:simpleContent>
  </xs:complexType>
  <xs:complexType name="radfuncType">
    <xs:annotation>
      <xs:documentation>
      Type representing a radial functor, generic function on an one-dimensional grid.
      </xs:documentation>
    </xs:annotation>
    <xs:simpleContent>
      <xs:attribute name="id" type="xs:string"></xs:attribute>
      <xs:attribute name="exponent" type="xs:double" default="0.0"/>
      <xs:attribute name="contraction" type="xs:double" default="1.0"/>
      <xs:attribute name="node" type="xs:integer" default="1"/>
      <xs:attribute name="rcut" type="xs:double" use="optional" default="10"></xs:attribute>
    </xs:simpleContent>
  </xs:complexType>
  <xs:complexType name="basisGroupType">
    <xs:sequence>
      <xs:element name="radfunc" type="radfuncType" minOccurs="0" maxOccurs="unbounded"/>
    </xs:sequence>
    <xs:attribute name="rid" type="xs:string" use="required"/>
    <xs:attribute name="n" type="xs:integer"/>
    <xs:attribute name="l" type="xs:integer" default="0"/>
    <xs:attribute name="m" type="xs:integer" default="0"/>
    <xs:attribute name="type" default="Gaussian">
      <xs:simpleType>
        <xs:restriction base="xs:NMTOKEN">
          <xs:enumeration value="Gaussian"/>
          <xs:enumeration value="Slater"/>
          <xs:enumeration value="Pade"/>
          <xs:enumeration value="WM"/>
        </xs:restriction>
      </xs:simpleType>
    </xs:attribute>
  </xs:complexType>
  <xs:complexType name="atomicBasisSetType">
    <xs:sequence>
      <xs:element name="grid" type="gridType" minOccurs="0"/>
      <xs:element name="basisGroup" type="basisGroupType" maxOccurs="unbounded"/>
    </xs:sequence>
    <xs:attribute name="name" type="xs:string" use="optional"/>
    <xs:attribute name="type" use="optional" default="Any">
      <xs:simpleType>
        <xs:restriction base="xs:NMTOKEN">
          <xs:enumeration value="Any"/>
          <xs:enumeration value="Numerical"/>
          <xs:enumeration value="Gaussian"/>
          <xs:enumeration value="STO"/>
          <xs:enumeration value="WM"/>
        </xs:restriction>
      </xs:simpleType>
    </xs:attribute>
    <xs:attribute name="elementType" type="xs:string" use="required"/>
    <xs:attribute name="normalized" use="optional" default="no">
      <xs:simpleType>
        <xs:restriction base="xs:NMTOKEN">
          <xs:enumeration value="yes"/>
          <xs:enumeration value="no"/>
        </xs:restriction>
      </xs:simpleType>
    </xs:attribute>
    <xs:attribute name="angular" use="optional" default="spherical">
      <xs:simpleType>
        <xs:restriction base="xs:NMTOKEN">
          <xs:enumeration value="spherical"/>
          <xs:enumeration value="explicit"/>
        </xs:restriction>
      </xs:simpleType>
    </xs:attribute>
    <xs:attribute name="expandYlm" use="optional" default="yes">
      <xs:simpleType>
        <xs:restriction base="xs:NMTOKEN">
          <xs:enumeration value="yes"/>
          <xs:enumeration value="no"/>
        </xs:restriction>
      </xs:simpleType>
    </xs:attribute>
  </xs:complexType>
  <xs:complexType name="detType">
    <xs:sequence>
      <xs:element name="occupation" type="arrayDataType" minOccurs="0"/>
      <xs:element name="coefficient" type="arrayDataType" minOccurs="0"/>
    </xs:sequence>
    <xs:attribute name="id" type="xs:ID" use="optional"/>
    <xs:attribute name="spin" type="xs:integer" use="optional"/>
    <xs:attribute name="orbitals" type="xs:integer" use="required"/>
    <xs:attribute name="ref" type="xs:string"/>
    <!-- this should be idref -->
  </xs:complexType>
  <xs:complexType name="basissetType">
    <xs:sequence>
      <xs:element name="atomicBasisSet" type="atomicBasisSetType" maxOccurs="unbounded"/>
    </xs:sequence>
  </xs:complexType>
  <xs:complexType name="slaterDetType">
    <xs:sequence>
      <xs:element name="determinant" type="detType" maxOccurs="2"/>
    </xs:sequence>
  </xs:complexType>
  <xs:complexType name="jastrowFuncType">
    <xs:annotation>
      <xs:documentation>jastrow functor</xs:documentation>
    </xs:annotation>
    <xs:sequence>
      <xs:element name="parameter" type="parameterType" minOccurs="0" maxOccurs="unbounded"/>
    </xs:sequence>
    <xs:attribute name="speciesA" type="xs:string" use="required"/>
    <xs:attribute name="speciesB" type="xs:string" use="required"/>
  </xs:complexType>
  <xs:complexType name="jastrowType">
    <xs:annotation>
      <xs:documentation>Jastrow correlation function</xs:documentation>
    </xs:annotation>
    <xs:sequence>
      <xs:element name="parameter" type="parameterType"
        minOccurs="0" maxOccurs="unbounded" />
      <xs:element name="correlation" type="jastrowFuncType"
        minOccurs="0" maxOccurs="unbounded" />
      <xs:element name="basisset" type="basissetType"
        minOccurs="0" maxOccurs="1" />
      <xs:element name="coefficient" type="sparseArrayType"></xs:element>
    </xs:sequence>
    <xs:attribute name="name" type="xs:string" use="required"/>
    <xs:attribute name="type" use="required">
      <xs:simpleType>
        <xs:restriction base="xs:NMTOKENS">
          <xs:enumeration value="One-Body"/>
          <xs:enumeration value="Two-Body"/>
          <xs:enumeration value="Three-Body"/>
          <xs:enumeration value="Polarization"/>
        </xs:restriction>
      </xs:simpleType>
    </xs:attribute>
    <xs:attribute name="function" type="xs:string" use="required"/>
  </xs:complexType>
  <xs:complexType name="detSetType">
    <xs:sequence>
      <xs:element name="basisset" type="basissetType" minOccurs="0"/>
      <xs:element name="slaterdeterminant" type="slaterDetType" maxOccurs="unbounded"/>
    </xs:sequence>
    <xs:attribute name="type">
      <xs:simpleType>
        <xs:restriction base="xs:NMTOKEN">
          <xs:enumeration value="MolecularOrbital"/>
          <xs:enumeration value="PlaneWave"/>
          <xs:enumeration value="PW"/>
          <xs:enumeration value="bspline"/>
        </xs:restriction>
      </xs:simpleType>
    </xs:attribute>
    <xs:attribute name="source" type="xs:string" use="optional" default="i"/>
    <xs:attribute name="usegrid" default="no">
      <xs:simpleType>
        <xs:restriction base="xs:NMTOKEN">
          <xs:enumeration value="yes"/>
          <xs:enumeration value="no"/>
        </xs:restriction>
      </xs:simpleType>
    </xs:attribute>
  </xs:complexType>
  <xs:complexType name="wavefunctionType">
    <xs:annotation>
      <xs:documentation>A many-body trial wave function</xs:documentation>
    </xs:annotation>
    <xs:sequence>
      <xs:element name="jastrow" type="jastrowType" minOccurs="0" maxOccurs="unbounded">
        <xs:annotation>
          <xs:documentation>Any number of correlation functions</xs:documentation>
        </xs:annotation>
      </xs:element>
      <xs:element name="determinantset" type="detSetType" minOccurs="0"/>
    </xs:sequence>
    <xs:attribute name="ref" type="xs:IDREF" use="optional" default="e"/>
  </xs:complexType>
</xs:schema>