mirror of https://github.com/QMCPACK/qmcpack.git
886 lines
30 KiB
XML
Executable File
886 lines
30 KiB
XML
Executable File
<?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:simpleType name="ArrayDataTypeEnum">
|
|
<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:simpleType name="SelectEnum">
|
|
<xs:restriction base="xs:NMTOKEN">
|
|
<xs:enumeration value="yes" />
|
|
<xs:enumeration value="no" />
|
|
</xs:restriction>
|
|
</xs:simpleType>
|
|
<xs:simpleType name="JastrowFunctionEnum">
|
|
<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:simpleType name="FunctorEnum">
|
|
<xs:restriction base="xs:NMTOKEN">
|
|
<xs:enumeration value="Gaussian" />
|
|
<xs:enumeration value="Slater" />
|
|
<xs:enumeration value="Pade" />
|
|
</xs:restriction>
|
|
</xs:simpleType>
|
|
<xs:simpleType name="QHamiltonianEnum">
|
|
<xs:restriction base="xs:NMTOKEN">
|
|
<xs:enumeration value="generic" />
|
|
<xs:enumeration value="molecule" />
|
|
</xs:restriction>
|
|
</xs:simpleType>
|
|
<xs:simpleType name="QSystemEnum">
|
|
<xs:restriction base="xs:NMTOKEN">
|
|
<xs:enumeration value="quantum" />
|
|
<xs:enumeration value="molecule" />
|
|
<xs:enumeration value="crystal" />
|
|
</xs:restriction>
|
|
</xs:simpleType>
|
|
<xs:simpleType name="PairPotEnum">
|
|
<xs:restriction base="xs:NMTOKEN">
|
|
<xs:enumeration value="coulomb" />
|
|
<xs:enumeration value="pseudo" />
|
|
<xs:enumeration value="cpp" />
|
|
</xs:restriction>
|
|
</xs:simpleType>
|
|
<xs:simpleType name="AOTypeEnum">
|
|
<xs:restriction base="xs:NMTOKEN">
|
|
<xs:enumeration value="Any" />
|
|
<xs:enumeration value="Numerical" />
|
|
<xs:enumeration value="Gaussian" />
|
|
<xs:enumeration value="STO" />
|
|
</xs:restriction>
|
|
</xs:simpleType>
|
|
<xs:simpleType name="AngularTypeEnum">
|
|
<xs:restriction base="xs:NMTOKEN">
|
|
<xs:enumeration value="spherical" />
|
|
<xs:enumeration value="explicit" />
|
|
</xs:restriction>
|
|
</xs:simpleType>
|
|
<xs:simpleType name="JastrowFunctorEnum">
|
|
<xs:restriction base="xs:NMTOKENS">
|
|
<xs:enumeration value="pade" />
|
|
<xs:enumeration value="pade2" />
|
|
<xs:enumeration value="no-cusp" />
|
|
</xs:restriction>
|
|
</xs:simpleType>
|
|
<xs:simpleType name="SPOTypeEnum">
|
|
<xs:restriction base="xs:NMTOKEN">
|
|
<xs:enumeration value="PW" />
|
|
<xs:enumeration value="bspline" />
|
|
<xs:enumeration value="MolecularOrbital" />
|
|
<xs:enumeration value="NumericalOrbital" />
|
|
</xs:restriction>
|
|
</xs:simpleType>
|
|
<xs:simpleType name="GridTypeEnum">
|
|
<xs:restriction base="xs:NMTOKEN">
|
|
<xs:enumeration value="log" />
|
|
<xs:enumeration value="linear" />
|
|
<xs:enumeration value="numerical" />
|
|
<xs:enumeration value="log0" />
|
|
</xs:restriction>
|
|
</xs:simpleType>
|
|
<xs:simpleType name="QMCMoveEnum">
|
|
<xs:restriction base="xs:NMTOKEN">
|
|
<xs:enumeration value="pbyp" />
|
|
<xs:enumeration value="walker" />
|
|
</xs:restriction>
|
|
</xs:simpleType>
|
|
<xs:simpleType name="QMCEngineEnum">
|
|
<xs:restriction base="xs:NMTOKEN">
|
|
<xs:enumeration value="vmc" />
|
|
<xs:enumeration value="dmc" />
|
|
<xs:enumeration value="rmc" />
|
|
<xs:enumeration value="optimize" />
|
|
<xs:enumeration value="test" />
|
|
</xs:restriction>
|
|
</xs:simpleType>
|
|
<xs:simpleType name="StateEnum">
|
|
<xs:restriction base="xs:NMTOKEN">
|
|
<xs:enumeration value="ground" />
|
|
<xs:enumeration value="excited" />
|
|
</xs:restriction>
|
|
</xs:simpleType>
|
|
<xs:complexType name="parameterType">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
named parameter. The data type of the parameter can be any atomic
|
|
data, e.g., int, double, fixed-length vector. Any datatype which
|
|
implements io operators (<< and >> in C++) is valid.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:simpleContent>
|
|
<xs:extension base="xs:string">
|
|
<xs:attribute name="id" type="xs:ID" use="optional">
|
|
<xs:annotation>
|
|
<xs:documentation>ID of the parameter.</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
<xs:attribute name="ref" type="xs:IDREF" use="optional">
|
|
<xs:annotation>
|
|
<xs:documentation>Reference to other parameter</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
<xs:attribute name="name" type="xs:string" use="required">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Name of the parameter in the application. The parameters are
|
|
extensively used to set the simulation parameters with default
|
|
values. The parammeters with the same names are accepted and the
|
|
last value is used.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
<xs:attribute name="unit" type="xs:string" use="optional" />
|
|
</xs:extension>
|
|
</xs:simpleContent>
|
|
</xs:complexType>
|
|
<xs:complexType name="attribType">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
generic attribute of an object which is a collection of atomic
|
|
components. For example, particleset consists of 1 to any number of
|
|
particles and each particle has attributes, e.g., position, id,
|
|
velocity etc. The particles that belong to a particleset have the
|
|
same number of attributes.
|
|
</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" type="ArrayDataTypeEnum"
|
|
use="required">
|
|
<xs:annotation>
|
|
<xs:documentation>Data type of the attribType.</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
<xs:attribute name="units" type="xs:anySimpleType" use="optional"
|
|
default="none" />
|
|
<xs:attribute name="condition" type="xs:boolean" 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:attribute>
|
|
<xs:attribute name="size" type="xs:int" use="optional"
|
|
default="0">
|
|
<xs:annotation>
|
|
<xs:documentation>The size of this attribute.</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
</xs:extension>
|
|
</xs:simpleContent>
|
|
</xs:complexType>
|
|
<xs:complexType name="arrayDataType">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Class to encapsulate array types. Attributes are used to define the
|
|
dimensionality and the datatype of the array.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:simpleContent>
|
|
<xs:extension base="xs:string">
|
|
<xs:attribute name="id" type="xs:ID" use="optional" />
|
|
<xs:attribute name="name" type="xs:string" use="optional" />
|
|
<xs:attribute name="datatype" type="xs:string" use="required">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Type of the array elements. Intrisic data types of C++ and user
|
|
classes which implement the basic I/O operators, e.g. TinyVector
|
|
of a fixed dimension of any type.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
<xs:attribute name="dims" type="xs:string" use="optional"
|
|
default="1">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
The dimension of an array. The dimensions of a multi-dimensional
|
|
array are given by integers separated by commas.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
<xs:attribute name="dataset" type="xs:string" use="optional">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Link to an external data source, e.g., the full path of a hdf5
|
|
dataset.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
</xs:extension>
|
|
</xs:simpleContent>
|
|
</xs:complexType>
|
|
<xs:complexType name="groupType">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
A group to which any number of components of an object belong.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:sequence>
|
|
<xs:element name="parameter" type="parameterType" minOccurs="0"
|
|
maxOccurs="unbounded">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Common properties of the elements in this group. The reserved
|
|
names of the parameters are charge, valencecharge, and mass.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:element>
|
|
<xs:element name="attrib" type="attribType" minOccurs="0"
|
|
maxOccurs="unbounded">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Attributes of the elements of this group. The reserved names are
|
|
position, id, and ionid.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:element>
|
|
</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:annotation>
|
|
<xs:documentation>
|
|
descriptins of the application including the version of an
|
|
application and special features of the application.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:simpleContent>
|
|
<xs:extension base="xs:string">
|
|
<xs:attribute name="name" type="xs:string" default="qmcpack" />
|
|
<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="projectType">
|
|
<xs:annotation>
|
|
<xs:documentation>Define a project.</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:simpleContent>
|
|
<xs:extension base="xs:string">
|
|
<xs:attribute name="id" type="xs:string" use="required">
|
|
<xs:annotation>
|
|
<xs:documentation>Title of the project.</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
<xs:attribute name="series" type="xs:string" use="required">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Serial number to manage multiple runs of a project.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
</xs:extension>
|
|
</xs:simpleContent>
|
|
</xs:complexType>
|
|
<xs:complexType name="randomType">
|
|
<xs:annotation>
|
|
<xs:documentation>random generator.</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:simpleContent>
|
|
<xs:extension base="xs:string">
|
|
<xs:attribute name="parallel" type="xs:string" default="true" />
|
|
<xs:attribute name="seed" type="xs:string" default="-1" />
|
|
</xs:extension>
|
|
</xs:simpleContent>
|
|
</xs:complexType>
|
|
<xs:complexType name="hdfFileType">
|
|
<xs:annotation>
|
|
<xs:documentation>hdf5 file</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:complexType>
|
|
<xs:complexType name="unitcellType">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
unit cell of a simulation.
|
|
<![CDATA[
|
|
<unitcell>
|
|
<parameter name="scale">1.0</parameter>
|
|
<parameter name="lattice">
|
|
13.66536560e+00 0.0000000000e+00 0.0000000000e+00
|
|
0.0000000000e+00 13.66536560e+00 0.0000000000e+00
|
|
0.0000000000e+00 0.0000000000e+00 13.66536560e+00
|
|
</parameter>
|
|
<parameter name="bconds">p p p</parameter>
|
|
<parameter name="LR_dim_cutoff">10</parameter>
|
|
</unitcell>
|
|
]]>
|
|
</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:annotation>
|
|
<xs:documentation>
|
|
Define distinct groups of the particles in this particleset.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:element>
|
|
<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. Reserved names are position,
|
|
id and ionid.
|
|
</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:attribute name="type" type="QSystemEnum">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Keyword/enumeration to describe a particleset.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
</xs:complexType>
|
|
<xs:complexType name="qmcHamiltonianType">
|
|
<xs:annotation>
|
|
<xs:documentation>Hamiltonian</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:sequence>
|
|
<xs:element name="pairpot" type="pairpotType" minOccurs="0"
|
|
maxOccurs="unbounded" />
|
|
<xs:element name="constant" type="pairpotType" minOccurs="0"
|
|
maxOccurs="unbounded" />
|
|
</xs:sequence>
|
|
<xs:attribute name="name" type="xs:string" use="optional" />
|
|
<xs:attribute name="type" type="QHamiltonianEnum" use="optional"
|
|
default="generic">
|
|
</xs:attribute>
|
|
<xs:attribute name="target" type="xs:string" use="optional"
|
|
default="e" />
|
|
</xs:complexType>
|
|
<xs:complexType name="pairpotType">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Operators that make up a Hamiltonian
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:sequence>
|
|
<xs:element name="pseudo" type="pseudopotType" minOccurs="0"
|
|
maxOccurs="unbounded" />
|
|
</xs:sequence>
|
|
<xs:attribute name="name" type="xs:string" use="required" />
|
|
<xs:attribute name="type" type="PairPotEnum" use="required" />
|
|
<xs:attribute name="source" type="xs:string" use="optional"
|
|
default="i" />
|
|
<xs:attribute name="target" type="xs:string" use="optional"
|
|
default="e" />
|
|
<xs:attribute name="wavefunction" type="xs:string" use="optional"
|
|
default="psi0" />
|
|
<xs:attribute name="format" type="xs:string" use="optional"
|
|
default="xml" />
|
|
</xs:complexType>
|
|
<xs:complexType name="pseudopotType">
|
|
<xs:annotation>
|
|
<xs:documentation>Pseudopotential for a species</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:attribute name="elementType" type="xs:string" use="required" />
|
|
<xs:attribute name="href" type="xs:string" use="optional" />
|
|
</xs:complexType>
|
|
<xs:complexType name="basisGroupType">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Define a basisGroup for each channel. The number of basisGroupType
|
|
elements is related to the size of a bsis set.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
<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" type="FunctorEnum" default="Gaussian">
|
|
</xs:attribute>
|
|
</xs:complexType>
|
|
<xs:complexType name="atomicBasisSetType">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
basisSet associated with an atom or any object identified a
|
|
coordinate.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
<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" type="AOTypeEnum" use="optional"
|
|
default="Any">
|
|
</xs:attribute>
|
|
<xs:attribute name="elementType" type="xs:string" use="required" />
|
|
<xs:attribute name="normalized" type="SelectEnum" use="optional"
|
|
default="no" />
|
|
<xs:attribute name="angular" type="AngularTypeEnum" use="optional"
|
|
default="spherical" />
|
|
<xs:attribute name="expandYlm" type="SelectEnum" use="optional"
|
|
default="yes" />
|
|
</xs:complexType>
|
|
<xs:complexType name="detType">
|
|
<xs:annotation>
|
|
<xs:documentation>Dirac determinant.</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:sequence>
|
|
<xs:element name="occupation" type="occupationType" 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="href" type="xs:string" use="optional" />
|
|
</xs:complexType>
|
|
<xs:complexType name="basissetType">
|
|
<xs:annotation>
|
|
<xs:documentation>general basis set.</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:sequence>
|
|
<xs:element name="atomicBasisSet" type="atomicBasisSetType"
|
|
minOccurs="0" maxOccurs="unbounded" />
|
|
<xs:element name="grid" type="gridType" minOccurs="0" />
|
|
</xs:sequence>
|
|
</xs:complexType>
|
|
<xs:complexType name="slaterDetType">
|
|
<xs:annotation>
|
|
<xs:documentation>Slater determinant</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:sequence>
|
|
<xs:element name="coefficient" type="xs:double" default="1.0"
|
|
minOccurs="0" />
|
|
<xs:element name="determinant" type="detType" maxOccurs="unbounded" />
|
|
</xs:sequence>
|
|
</xs:complexType>
|
|
<xs:complexType name="jastrowFuncType">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
elementary scaling functor for Jastrow function
|
|
</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:attribute name="type" type="xs:string" use="optional" />
|
|
</xs:complexType>
|
|
<xs:complexType name="jastrowType">
|
|
<xs:annotation>
|
|
<xs:documentation>Jastrow correlation function</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:sequence>
|
|
<xs:element name="correlation" type="jastrowFuncType"
|
|
maxOccurs="unbounded" />
|
|
</xs:sequence>
|
|
<xs:attribute name="name" type="xs:string" use="required" />
|
|
<xs:attribute name="type" type="JastrowFunctionEnum" use="required">
|
|
</xs:attribute>
|
|
<xs:attribute name="spin" type="SelectEnum" use="optional"
|
|
default="no" />
|
|
<xs:attribute name="transform" type="SelectEnum" use="optional"
|
|
default="no" />
|
|
<xs:attribute name="function" type="JastrowFunctorEnum"
|
|
use="required" />
|
|
</xs:complexType>
|
|
<xs:complexType name="detSetType">
|
|
<xs:annotation>
|
|
<xs:documentation>Set of Slater Determinants</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:sequence>
|
|
<xs:element name="basisSet" type="basissetType" minOccurs="0" />
|
|
<xs:element name="slaterDeterminant" type="slaterDetType"
|
|
maxOccurs="unbounded" />
|
|
</xs:sequence>
|
|
<xs:attribute name="type" type="SPOTypeEnum" />
|
|
<xs:attribute name="source" type="xs:string" use="optional"
|
|
default="i" />
|
|
<xs:attribute name="transform" type="SelectEnum" use="optional"
|
|
default="no" />
|
|
</xs:complexType>
|
|
<xs:complexType name="wavefunctionType">
|
|
<xs:annotation>
|
|
<xs:documentation>Many-body trial wave function</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:sequence>
|
|
<xs:element name="jastrow" minOccurs="0" maxOccurs="unbounded">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Any number of correlation functions
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:complexType>
|
|
<xs:complexContent>
|
|
<xs:extension base="jastrowType">
|
|
<xs:attribute name="source" type="xs:string" use="optional"
|
|
default="ion" />
|
|
</xs:extension>
|
|
</xs:complexContent>
|
|
</xs:complexType>
|
|
</xs:element>
|
|
<xs:element name="determinantSet" type="detSetType" minOccurs="0" />
|
|
</xs:sequence>
|
|
<xs:attribute name="id" type="xs:ID" use="optional" />
|
|
<xs:attribute name="name" type="xs:string" use="optional"
|
|
default="psi0" />
|
|
<xs:attribute name="target" type="xs:string" use="optional"
|
|
default="e" />
|
|
</xs:complexType>
|
|
<xs:complexType name="radfuncType">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Generic one-dimensional function with respect to an origin
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:attribute name="id" type="xs:ID" use="optional" />
|
|
<xs:attribute name="exponent" type="xs:double" use="required" />
|
|
<xs:attribute name="contraction" type="xs:double" use="optional"
|
|
default="1.0" />
|
|
<xs:attribute name="node" type="xs:integer" use="optional"
|
|
default="1" />
|
|
</xs:complexType>
|
|
<xs:complexType name="gridType">
|
|
<xs:annotation>
|
|
<xs:documentation>One-dimensional grid</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:attribute name="id" type="xs:ID" use="optional" />
|
|
<xs:attribute name="ri" type="xs:double" use="optional"
|
|
default="1e-6">
|
|
<xs:annotation>
|
|
<xs:documentation>First value of the grid</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
<xs:attribute name="rf" type="xs:double" use="optional"
|
|
default="100">
|
|
<xs:annotation>
|
|
<xs:documentation>Last value of the grid</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
<xs:attribute name="type" type="GridTypeEnum" use="optional"
|
|
default="log">
|
|
<xs:annotation>
|
|
<xs:documentation>Grid type</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
<xs:attribute name="npts" type="xs:integer" use="optional"
|
|
default="1001">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Number of grid points where the data are defined. The valid range
|
|
of the indices depends on closed attribute.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
<xs:attribute name="closed" type="SelectEnum" use="optional"
|
|
default="no">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
If closed="yes", the data are defined on [ri,rf]. If closed="no",
|
|
on [ri,rf).
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
</xs:complexType>
|
|
<xs:complexType name="occupationType">
|
|
<xs:annotation>
|
|
<xs:documentation>occuation number</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:attribute name="id" type="xs:ID" use="optional" />
|
|
<xs:attribute name="mode" type="StateEnum" use="optional"
|
|
default="ground" />
|
|
<xs:attribute name="size" type="xs:integer" use="optional"
|
|
default="1" />
|
|
</xs:complexType>
|
|
<xs:complexType name="qmcSystemType">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Complex type defining a system for a QMC simulation.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:sequence>
|
|
<xs:element name="simulationcell" type="unitcellType" minOccurs="0"
|
|
maxOccurs="1">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Define a simulation cell for the particlesets within this
|
|
qmcsystem declaration.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:element>
|
|
<xs:element name="particleset" type="ParticleSetType" minOccurs="0"
|
|
maxOccurs="unbounded" />
|
|
<xs:element name="wavefunction" type="wavefunctionType" minOccurs="0"
|
|
maxOccurs="unbounded" />
|
|
<xs:element name="hamiltonian" type="qmcHamiltonianType"
|
|
minOccurs="0" maxOccurs="unbounded" />
|
|
</xs:sequence>
|
|
<xs:attribute name="id" type="xs:ID" use="optional" />
|
|
<xs:attribute name="name" type="xs:string" use="optional" />
|
|
</xs:complexType>
|
|
<xs:attributeGroup name="qmcAttribGroup">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Common attributes for qmc drivers
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:attribute name="title" type="xs:string">
|
|
<xs:annotation>
|
|
<xs:documentation>A title of this qmc secton.</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
<xs:attribute name="target" type="xs:string" use="optional"
|
|
default="e" />
|
|
<xs:attribute name="move" type="QMCMoveEnum" use="optional"
|
|
default="walker">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Update mode of a qmc driver. pbyp: particle-by-particle update
|
|
walker: walker-by-walker update
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
<xs:attribute name="append" type="SelectEnum" use="optional"
|
|
default="no">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
If yes, the section is appended to a preceding qmc section.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
</xs:attributeGroup>
|
|
<xs:attributeGroup name="multipleAttribGroup">
|
|
<xs:annotation>
|
|
<xs:documentation>Attributes for umbrella sampling</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:attribute name="multiple" type="SelectEnum" use="optional"
|
|
default="no" />
|
|
<xs:attribute name="warp" type="SelectEnum" use="optional"
|
|
default="no" />
|
|
</xs:attributeGroup>
|
|
<xs:complexType name="qmcSystemRefType">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
reference to a set of particleset, wavefunction and hamiltonian for
|
|
correlated sampling
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:attribute name="wavefunction" type="xs:string" use="required">
|
|
<xs:annotation>
|
|
<xs:documentation>The name of wavefunction.</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
<xs:attribute name="hamiltonian" type="xs:string" use="required">
|
|
<xs:annotation>
|
|
<xs:documentation>The name of hamiltonian.</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
</xs:complexType>
|
|
<xs:complexType name="qmcType">
|
|
<xs:annotation>
|
|
<xs:documentation>QMC section</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:choice minOccurs="0" maxOccurs="unbounded">
|
|
<xs:element name="qmcsystem" type="qmcSystemRefType" minOccurs="0"
|
|
maxOccurs="unbounded" />
|
|
<xs:element name="parameter" type="parameterType" minOccurs="0"
|
|
maxOccurs="unbounded" />
|
|
<xs:element name="cost" type="parameterType" minOccurs="0"
|
|
maxOccurs="unbounded" />
|
|
<xs:element name="optimize" minOccurs="0">
|
|
<xs:complexType>
|
|
<xs:simpleContent>
|
|
<xs:extension base="xs:string" />
|
|
</xs:simpleContent>
|
|
</xs:complexType>
|
|
</xs:element>
|
|
<xs:element name="optimizer" minOccurs="0">
|
|
<xs:complexType>
|
|
<xs:sequence>
|
|
<xs:element name="parameter" type="parameterType" minOccurs="0"
|
|
maxOccurs="unbounded" />
|
|
</xs:sequence>
|
|
<xs:attribute name="method" />
|
|
</xs:complexType>
|
|
</xs:element>
|
|
</xs:choice>
|
|
<xs:attributeGroup ref="qmcAttribGroup" />
|
|
<xs:attribute name="method" type="QMCEngineEnum" use="optional"
|
|
default="test" />
|
|
</xs:complexType>
|
|
<xs:complexType name="qmcLoopType">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
A loop of QMC sections to execute multiple times with the same
|
|
simulation parameters.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:sequence>
|
|
<xs:element name="qmc" type="qmcType" minOccurs="1"
|
|
maxOccurs="unbounded" />
|
|
</xs:sequence>
|
|
<xs:attribute name="max" type="xs:int" use="optional" default="1">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Maximum number of iterations of this loop. The state, parameters
|
|
and execution orders are preserved within a loop. project/@series
|
|
is automatically increted whenever a loop is completed.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:attribute>
|
|
</xs:complexType>
|
|
<!-- Simulation -->
|
|
<xs:element name="simulation">
|
|
<xs:annotation>
|
|
<xs:documentation>root of qmc simulation</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:complexType>
|
|
<xs:sequence>
|
|
<xs:element name="project" type="projectType">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Describe a project. id and series are used to group the runs.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:element>
|
|
<xs:element name="application" type="applicationType"
|
|
minOccurs="0">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Comments on the application used for a run.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:element>
|
|
<xs:element name="random" type="randomType" minOccurs="0">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Set the seeds for the random number generators. Default is to
|
|
assign parallel random numbers based on the date and time of a
|
|
run.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:element>
|
|
<xs:choice minOccurs="0" maxOccurs="unbounded">
|
|
<xs:element name="particleset" type="ParticleSetType">
|
|
<xs:annotation>
|
|
<xs:documentation>Define a particleset.</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:element>
|
|
<xs:element name="wavefunction" type="wavefunctionType">
|
|
<xs:annotation>
|
|
<xs:documentation>Define a trial wavefunction.</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:element>
|
|
<xs:element name="hamiltonian" type="qmcHamiltonianType">
|
|
<xs:annotation>
|
|
<xs:documentation>Define a hamiltonian.</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:element>
|
|
<xs:element name="qmcsystem">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
A composite class which can have particlesets, wavefunction and
|
|
hamiltonian.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:complexType>
|
|
<xs:complexContent>
|
|
<xs:extension base="qmcSystemType">
|
|
<xs:attribute name="href" type="xs:string" use="optional" />
|
|
</xs:extension>
|
|
</xs:complexContent>
|
|
</xs:complexType>
|
|
</xs:element>
|
|
<xs:element name="include">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Interface to include an external xml file.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
<xs:complexType>
|
|
<xs:attribute name="href" type="xs:string" use="required" />
|
|
</xs:complexType>
|
|
</xs:element>
|
|
</xs:choice>
|
|
<xs:choice minOccurs="0" maxOccurs="unbounded">
|
|
<xs:element name="qmc" type="qmcType">
|
|
<xs:annotation>
|
|
<xs:documentation>Execute a qmc section.</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:element>
|
|
<xs:element name="loop" type="qmcLoopType">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Execute the enclosed qmc sections multiple times.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:element>
|
|
</xs:choice>
|
|
</xs:sequence>
|
|
</xs:complexType>
|
|
</xs:element>
|
|
<xs:element name="qmcsystem" type="qmcSystemType">
|
|
<xs:annotation>
|
|
<xs:documentation>
|
|
Root of external xml documents to define a QMC system. In general,
|
|
tools generate a xml file which contains particlesets and
|
|
wavefunctions extracted from the outputs of DFT/QC packages.
|
|
</xs:documentation>
|
|
</xs:annotation>
|
|
</xs:element>
|
|
</xs:schema> |