mirror of https://github.com/QMCPACK/qmcpack.git
updates
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@1952 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jeongnim Kim
parent
ba6eafcde6
commit
c9d72ccccd
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@ -29,7 +29,7 @@
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</xs:complexType>
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<xs:complexType name="attribType">
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<xs:annotation>
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<xs:documentation>Generic attribute of an object which is a
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<xs:documentation>generic attribute of an object which is a
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collection of atomic components. For example, particleset consists of
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1 to any number of particles and each particle has attributes, e.g.,
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position, id, velocity etc. The particles that belong to a particleset
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@ -142,7 +142,7 @@
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</xs:complexType>
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<xs:complexType name="applicationType">
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<xs:annotation>
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<xs:documentation>Describe the application including the version of an application and special features of the application.</xs:documentation>
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<xs:documentation>descriptins of the application including the version of an application and special features of the application.</xs:documentation>
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</xs:annotation>
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<xs:simpleContent>
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<xs:extension base="xs:string">
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@ -155,30 +155,26 @@
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</xs:complexType>
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<xs:complexType name="projectType">
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<xs:annotation>
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<xs:documentation>Define a project</xs:documentation>
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<xs:documentation>project</xs:documentation>
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</xs:annotation>
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<xs:attribute name="id" type="xs:string" use="required"/>
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<xs:attribute name="series" type="xs:string" use="required"/>
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</xs:complexType>
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<xs:complexType name="randomType">
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<xs:attribute name="parallel" default="true">
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<xs:simpleType>
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<xs:restriction base="xs:NMTOKEN">
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<xs:enumeration value="true"/>
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<xs:enumeration value="false"/>
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</xs:restriction>
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</xs:simpleType>
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</xs:attribute>
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<xs:annotation>
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<xs:documentation> random generator.</xs:documentation>
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</xs:annotation>
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<xs:attribute name="parallel" type="xs:string" default="true"/>
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<xs:attribute name="seed" type="xs:string" default="-1"/>
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</xs:complexType>
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<xs:complexType name="hdfFileType">
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<xs:annotation>
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<xs:documentation>Define a hdf5 file</xs:documentation>
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<xs:documentation>hdf5 file</xs:documentation>
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</xs:annotation>
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</xs:complexType>
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<xs:complexType name="unitcellType">
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<xs:annotation>
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<xs:documentation>Define the unit cell of a simulation.</xs:documentation>
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<xs:documentation>unit cell of a simulation.</xs:documentation>
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</xs:annotation>
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<xs:sequence>
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<xs:element name="parameter" type="parameterType" minOccurs="0" maxOccurs="unbounded"/>
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@ -194,13 +190,19 @@
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<xs:documentation>Define the unit cell of a simulation.</xs:documentation>
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</xs:annotation>
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</xs:element>
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<xs:element name="group" type="groupType" minOccurs="0" maxOccurs="unbounded"/>
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<xs:element name="attrib" type="attribType" minOccurs="0" maxOccurs="unbounded">
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<xs:element name="group" type="groupType" minOccurs="0" maxOccurs="unbounded">
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<xs:annotation>
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<xs:documentation>Add generic particle attributes. The number of data per attribute is defined by num of ParticleSetType.</xs:documentation>
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<xs:documentation>Define distinct groups of the particles in this particleset.</xs:documentation>
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</xs:annotation>
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</xs:element>
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<xs:element name="attrib" type="attribType" minOccurs="0" maxOccurs="unbounded">
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<xs:annotation>
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<xs:documentation>Add generic particle attributes. The number of data per attribute is defined by num of ParticleSetType. Reserved names are position, id and ionid. </xs:documentation>
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</xs:annotation>
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</xs:element>
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<!--
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<xs:element name="array" type="arrayDataType" minOccurs="0" maxOccurs="unbounded"/>
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-->
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</xs:sequence>
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<xs:attribute name="id" type="xs:ID" use="optional"/>
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<xs:attribute name="name" type="xs:string" use="required"/>
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@ -211,6 +213,9 @@
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</xs:attribute>
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<xs:attribute name="src" type="xs:string" use="optional"/>
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<xs:attribute name="type">
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<xs:annotation>
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<xs:documentation>Keyword/enumeration to describe a particleset.</xs:documentation>
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</xs:annotation>
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<xs:simpleType>
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<xs:restriction base="xs:NMTOKEN">
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<xs:enumeration value="quantum"/>
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@ -249,6 +254,9 @@
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<xs:attribute name="target" type="xs:string" use="optional" default="e"/>
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</xs:complexType>
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<xs:complexType name="basisGroupType">
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<xs:annotation>
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<xs:documentation>Define a basisGroup for each channel. The number of basisGroupType elements is related to the size of a bsis set.</xs:documentation>
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</xs:annotation>
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<xs:sequence>
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<xs:element name="radfunc" type="radfuncType" minOccurs="0" maxOccurs="unbounded"/>
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</xs:sequence>
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@ -267,6 +275,9 @@
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</xs:attribute>
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</xs:complexType>
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<xs:complexType name="atomicBasisSetType">
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<xs:annotation>
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<xs:documentation>basisSet associated with an atom or any object identified a coordinate</xs:documentation>
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</xs:annotation>
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<xs:sequence>
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<xs:element name="grid" type="gridType" minOccurs="0"/>
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<xs:element name="basisGroup" type="basisGroupType" maxOccurs="unbounded"/>
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@ -309,6 +320,9 @@
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</xs:attribute>
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</xs:complexType>
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<xs:complexType name="detType">
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<xs:annotation>
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<xs:documentation>Dirac determinant.</xs:documentation>
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</xs:annotation>
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<xs:sequence>
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<xs:element name="occupation" type="occupationType" minOccurs="0"/>
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<xs:element name="coefficient" type="arrayDataType" minOccurs="0"/>
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@ -320,6 +334,9 @@
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<!-- this should be idref -->
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</xs:complexType>
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<xs:complexType name="basissetType">
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<xs:annotation>
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<xs:documentation>general basis set.</xs:documentation>
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</xs:annotation>
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<xs:sequence>
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<xs:element name="atomicBasisSet" type="atomicBasisSetType" minOccurs="0" maxOccurs="unbounded"/>
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<xs:element name="planewaveBasisSet" minOccurs="0"/>
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@ -329,6 +346,9 @@
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</xs:sequence>
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</xs:complexType>
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<xs:complexType name="slaterDetType">
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<xs:annotation>
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<xs:documentation>Slater determinant</xs:documentation>
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</xs:annotation>
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<xs:sequence>
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<xs:element name="coefficient" type="xs:double" default="1.0" minOccurs="0"/>
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<xs:element name="determinant" type="detType" maxOccurs="unbounded"/>
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@ -336,7 +356,7 @@
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</xs:complexType>
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<xs:complexType name="jastrowFuncType">
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<xs:annotation>
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<xs:documentation>jastrow functor</xs:documentation>
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<xs:documentation>elementary scaling functor for Jastrow function</xs:documentation>
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</xs:annotation>
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<xs:sequence>
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<xs:element name="parameter" type="parameterType" minOccurs="0" maxOccurs="unbounded"/>
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@ -350,7 +370,6 @@
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<xs:documentation>Jastrow correlation function</xs:documentation>
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</xs:annotation>
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<xs:sequence>
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<xs:element name="distancetable" type="distanceTableType" minOccurs="0" maxOccurs="unbounded"/>
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<xs:element name="correlation" type="jastrowFuncType" maxOccurs="unbounded"/>
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</xs:sequence>
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<xs:attribute name="name" type="xs:string" use="required"/>
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@ -391,6 +410,9 @@
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</xs:attribute>
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</xs:complexType>
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<xs:complexType name="detSetType">
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<xs:annotation>
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<xs:documentation>Set of Slater Determinants</xs:documentation>
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</xs:annotation>
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<xs:sequence>
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<xs:element name="basisSet" type="basissetType" minOccurs="0"/>
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<xs:element name="slaterDeterminant" type="slaterDetType" maxOccurs="unbounded"/>
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@ -415,7 +437,7 @@
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</xs:complexType>
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<xs:complexType name="wavefunctionType">
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<xs:annotation>
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<xs:documentation>A many-body trial wave function</xs:documentation>
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<xs:documentation>Many-body trial wave function</xs:documentation>
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</xs:annotation>
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<xs:sequence>
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<xs:element name="jastrow" minOccurs="0" maxOccurs="unbounded">
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@ -464,12 +486,10 @@
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</xs:attribute>
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<xs:attribute name="npts" type="xs:integer" use="optional" default="1001"/>
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</xs:complexType>
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<xs:complexType name="distanceTableType">
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<xs:attribute name="id" type="xs:ID" use="optional"/>
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<xs:attribute name="source" type="xs:string" use="required"/>
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<xs:attribute name="target" type="xs:string" use="required"/>
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</xs:complexType>
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<xs:complexType name="occupationType">
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<xs:annotation>
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<xs:documentation>occuation number</xs:documentation>
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</xs:annotation>
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<xs:attribute name="id" type="xs:ID" use="optional"/>
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<xs:attribute name="mode" use="optional" default="ground">
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<xs:simpleType>
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@ -485,11 +505,11 @@
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<xs:annotation>
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<xs:documentation>a complex type defining a system for a QMC simulation</xs:documentation>
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</xs:annotation>
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<xs:sequence>
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<xs:element name="particleset" type="ParticleSetType" minOccurs="0" maxOccurs="unbounded"/>
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<xs:element name="wavefunction" type="wavefunctionType" minOccurs="0" maxOccurs="unbounded"/>
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<xs:element name="hamiltonian" type="hamiltonianType" minOccurs="0" maxOccurs="unbounded"/>
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</xs:sequence>
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<xs:choice minOccurs="0" maxOccurs="unbounded">
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<xs:element name="particleset" type="ParticleSetType"/>
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<xs:element name="wavefunction" type="wavefunctionType"/>
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<xs:element name="hamiltonian" type="qmcHamiltonianType"/>
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</xs:choice>
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<xs:attribute name="id" type="xs:ID" use="optional"/>
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<xs:attribute name="name" type="xs:string" use="optional"/>
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</xs:complexType>
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@ -564,38 +584,6 @@ walker: walker-by-walker update</xs:documentation>
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</xs:annotation>
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</xs:attribute>
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</xs:complexType>
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<xs:group name="qmcParameterGroup">
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<xs:annotation>
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<xs:documentation>common parameters for qmcdrivers</xs:documentation>
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</xs:annotation>
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<xs:sequence>
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<xs:choice minOccurs="0" maxOccurs="unbounded">
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<xs:element name="walkers" type="xs:integer" default="100"/>
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<xs:element name="blocks" type="xs:integer" default="100"/>
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<xs:element name="steps" type="xs:integer" default="100"/>
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<xs:element name="timeStep">
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<xs:complexType>
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<xs:simpleContent>
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<xs:extension base="xs:double">
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<xs:attribute name="units"/>
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</xs:extension>
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</xs:simpleContent>
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</xs:complexType>
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</xs:element>
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<xs:element name="refresh" type="xs:integer" default="100"/>
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<xs:element name="collect" type="xs:string" default="yes"/>
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<xs:element name="refEnergy" default="0.0">
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<xs:complexType>
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<xs:simpleContent>
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<xs:extension base="xs:double">
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<xs:attribute name="unit" use="optional" default="hartree"/>
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</xs:extension>
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</xs:simpleContent>
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</xs:complexType>
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</xs:element>
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</xs:choice>
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</xs:sequence>
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</xs:group>
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<xs:complexType name="qmcType">
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<xs:annotation>
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<xs:documentation>QMC section</xs:documentation>
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@ -633,154 +621,6 @@ walker: walker-by-walker update</xs:documentation>
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</xs:simpleType>
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</xs:attribute>
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</xs:complexType>
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<xs:complexType name="vmcType">
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<xs:annotation>
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<xs:documentation>VMC section</xs:documentation>
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</xs:annotation>
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<xs:sequence>
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<xs:element name="qmcsystem" type="qmcSystemRefType" minOccurs="0" maxOccurs="unbounded"/>
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<xs:group ref="qmcParameterGroup"/>
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</xs:sequence>
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<xs:attributeGroup ref="qmcAttribGroup"/>
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<xs:attributeGroup ref="multipleAttribGroup"/>
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</xs:complexType>
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<xs:complexType name="dmcType">
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<xs:annotation>
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<xs:documentation>DMC section</xs:documentation>
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</xs:annotation>
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<xs:sequence>
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<xs:group ref="qmcParameterGroup"/>
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<xs:choice minOccurs="0" maxOccurs="unbounded">
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<xs:element name="popControl" type="xs:integer" default="100"/>
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<xs:element name="targetWalkers" type="xs:integer" default="100"/>
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<xs:element name="swapTrigger" type="xs:double" default="0.9"/>
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<xs:element name="reconfiguration" type="xs:string" default="no"/>
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<xs:element name="branchInterval" type="xs:integer" default="1"/>
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</xs:choice>
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</xs:sequence>
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<xs:attributeGroup ref="qmcAttribGroup"/>
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</xs:complexType>
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<xs:complexType name="rmcType">
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<xs:annotation>
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<xs:documentation>RMC section</xs:documentation>
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</xs:annotation>
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<xs:sequence>
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<xs:element name="qmcsystem" type="qmcSystemRefType" minOccurs="0" maxOccurs="unbounded"/>
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<xs:group ref="qmcParameterGroup"/>
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<xs:element name="chains" type="xs:integer" default="21" minOccurs="0"/>
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</xs:sequence>
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<xs:attributeGroup ref="qmcAttribGroup"/>
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<xs:attributeGroup ref="multipleAttribGroup"/>
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</xs:complexType>
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<xs:complexType name="optType">
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<xs:annotation>
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<xs:documentation>Optimization secton</xs:documentation>
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</xs:annotation>
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<xs:sequence>
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<xs:choice maxOccurs="unbounded">
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<xs:element name="variables" type="xs:string"/>
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<xs:element name="refEnergy" type="xs:double"/>
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<xs:element name="useWeight" type="xs:string" default="yes">
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<xs:annotation>
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<xs:documentation>if no, set the weight=1</xs:documentation>
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</xs:annotation>
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</xs:element>
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<xs:element name="minWalkers" type="xs:double" default="0.9">
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<xs:annotation>
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<xs:documentation>Minimum fraction of the walkers by correlated sampling</xs:documentation>
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</xs:annotation>
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</xs:element>
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<xs:element name="power" type="xs:integer" default="2">
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<xs:annotation>
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<xs:documentation>Cost function for energy minimization |E-E_T|^power</xs:documentation>
|
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</xs:annotation>
|
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</xs:element>
|
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<xs:element name="correlation" type="xs:double" default="0.0">
|
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<xs:annotation>
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<xs:documentation>Additional correlation energy added to the target energy</xs:documentation>
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</xs:annotation>
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</xs:element>
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<xs:element name="cost">
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<xs:complexType>
|
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<xs:simpleContent>
|
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<xs:extension base="xs:double">
|
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<xs:attribute name="name" use="required">
|
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<xs:simpleType>
|
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<xs:restriction base="xs:NMTOKEN">
|
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<xs:enumeration value="energy"/>
|
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<xs:enumeration value="variance"/>
|
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<xs:enumeration value="difference"/>
|
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</xs:restriction>
|
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</xs:simpleType>
|
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</xs:attribute>
|
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</xs:extension>
|
||||
</xs:simpleContent>
|
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</xs:complexType>
|
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</xs:element>
|
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</xs:choice>
|
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<xs:element name="optimizer">
|
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<xs:complexType>
|
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<xs:sequence>
|
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<xs:choice minOccurs="0" maxOccurs="unbounded">
|
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<xs:element name="costTol" type="xs:double" default="1e-6">
|
||||
<xs:annotation>
|
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<xs:documentation>Tolerance of a cost value</xs:documentation>
|
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</xs:annotation>
|
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</xs:element>
|
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<xs:element name="gradTol" type="xs:double" default="1.0e-6">
|
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<xs:annotation>
|
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<xs:documentation>Tolerance of |g|</xs:documentation>
|
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</xs:annotation>
|
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</xs:element>
|
||||
<xs:element name="cgTol" type="xs:double" default="1.0e-4">
|
||||
<xs:annotation>
|
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<xs:documentation>Tolerance of |g,cg|</xs:documentation>
|
||||
</xs:annotation>
|
||||
</xs:element>
|
||||
<xs:element name="maxSteps" type="xs:integer" default="100">
|
||||
<xs:annotation>
|
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<xs:documentation>Maximum number of steps</xs:documentation>
|
||||
</xs:annotation>
|
||||
</xs:element>
|
||||
<xs:element name="epsilon" type="xs:double" default="1.0e-6">
|
||||
<xs:annotation>
|
||||
<xs:documentation>Displacement for the numerical gradient</xs:documentation>
|
||||
</xs:annotation>
|
||||
</xs:element>
|
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<xs:element name="stepSize" type="xs:double" default="0.02">
|
||||
<xs:annotation>
|
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<xs:documentation>Initial mixing of CG for a lineminimization; time step for annealing</xs:documentation>
|
||||
</xs:annotation>
|
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</xs:element>
|
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<xs:element name="maxLineMin" type="xs:integer" default="100">
|
||||
<xs:annotation>
|
||||
<xs:documentation>Maxmimum number of line minimization</xs:documentation>
|
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</xs:annotation>
|
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</xs:element>
|
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<xs:element name="friction" type="xs:double" default="0.5">
|
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<xs:annotation>
|
||||
<xs:documentation>Friction coefficient for the damped dynamics</xs:documentation>
|
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</xs:annotation>
|
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</xs:element>
|
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<xs:element name="mass" type="xs:double" default="10.">
|
||||
<xs:annotation>
|
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<xs:documentation>Fictitious mass for the damped dynamics</xs:documentation>
|
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</xs:annotation>
|
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</xs:element>
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</xs:choice>
|
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</xs:sequence>
|
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<xs:attribute name="method" use="optional" default="cg">
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<xs:simpleType>
|
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<xs:restriction base="xs:NMTOKEN">
|
||||
<xs:enumeration value="cg"/>
|
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<xs:enumeration value="anneal"/>
|
||||
</xs:restriction>
|
||||
</xs:simpleType>
|
||||
</xs:attribute>
|
||||
</xs:complexType>
|
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</xs:element>
|
||||
</xs:sequence>
|
||||
</xs:complexType>
|
||||
<xs:element name="simulation">
|
||||
<xs:annotation>
|
||||
<xs:documentation>root of qmc simulation</xs:documentation>
|
||||
|
|
@ -858,6 +698,9 @@ walker: walker-by-walker update</xs:documentation>
|
|||
</xs:complexType>
|
||||
</xs:element>
|
||||
<xs:complexType name="loopType">
|
||||
<xs:annotation>
|
||||
<xs:documentation>loop of QMC sections</xs:documentation>
|
||||
</xs:annotation>
|
||||
<xs:sequence>
|
||||
<xs:element name="qmc" type="qmcType" maxOccurs="unbounded"/>
|
||||
</xs:sequence>
|
||||
|
|
|
|||
Loading…
Reference in New Issue