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Commit 171ff43b by Francois Gygi
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CP MD example 


git-svn-id: http://qboxcode.org/svn/qb/trunk@1230 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 044dd374
Showing with 255 additions and 0 deletions
test/si4cpmd/Makefile 0 → 100644
include ../Makefile.inc
all: test.r
clean:
rm -f test.r test.xml
test.r: test.i
$(QBOX_CMD) $^ > $@
test/si4cpmd/sample.xsd 0 → 100644
<?xml version="1.0"?>
<schema xmlns="http://www.w3.org/2001/XMLSchema"
xmlns:fpmd="http://www.quantum-simulation.org/ns/fpmd/fpmd-1.0"
targetNamespace="http://www.quantum-simulation.org/ns/fpmd/fpmd-1.0">
<annotation>
<documentation> $Id: sample.xsd,v 1.12 2008-03-07 20:05:01 fgygi Exp $
http://www.quantum-simulation.org
FPMD sample XML Schema specification.
Copyright (c) 2006-2008 The Regents of the University of California.
</documentation>
</annotation>
<include schemaLocation="species.xsd"/>
<element name="sample" type="fpmd:sampleType"/>
<complexType name="sampleType">
<sequence>
<element name="description" type="string" minOccurs="0" maxOccurs="1"/>
<element name="atomset" type="fpmd:atomsetType" minOccurs="0"/>
<element name="wavefunction" type="fpmd:wavefunctionType" minOccurs="0"/>
<element name="wavefunction_velocity"
type="fpmd:wavefunctionType" minOccurs="0"/>
</sequence>
</complexType>
<complexType name="atomsetType">
<sequence minOccurs="0">
<element name="unit_cell" type="fpmd:domainType"
minOccurs="0"/>
<element name="species" type="fpmd:speciesType"
minOccurs="0" maxOccurs="unbounded"/>
<element name="atom" type="fpmd:atomType"
minOccurs="0" maxOccurs="unbounded"/>
</sequence>
<attribute name="href" type="anyURI" use="optional"/>
</complexType>
<complexType name="atomType">
<sequence>
<element name="position" type="fpmd:d3vectorType"/>
<element name="velocity" minOccurs="0" type="fpmd:d3vectorType"/>
</sequence>
<attribute name="name" type="NMTOKEN" use="required"/>
<attribute name="species" type="NMTOKEN" use="required"/>
</complexType>
<complexType name="wavefunctionType">
<sequence minOccurs="0">
<element name="domain" type="fpmd:domainType"/>
<element name="reference_domain" minOccurs="0" type="fpmd:domainType"/>
<element name="grid" type="fpmd:gridType"/>
<element name="slater_determinant" type="fpmd:slater_determinantType"
maxOccurs="unbounded"/>
</sequence>
<attribute name="ecut" type="fpmd:nonNegativeDouble" use="optional"/>
<attribute name="nspin" type="fpmd:nspinType" use="required"/>
<attribute name="nel" type="nonNegativeInteger" use="required"/>
<attribute name="nempty" type="nonNegativeInteger" default="0"/>
<attribute name="href" type="anyURI" use="optional"/>
</complexType>
<complexType name="domainType">
<attribute name="a" type="fpmd:d3vectorType" use="required"/>
<attribute name="b" type="fpmd:d3vectorType" use="required"/>
<attribute name="c" type="fpmd:d3vectorType" use="required"/>
</complexType>
<complexType name="gridType">
<attribute name="nx" type="positiveInteger" use="required"/>
<attribute name="ny" type="positiveInteger" use="required"/>
<attribute name="nz" type="positiveInteger" use="required"/>
</complexType>
<complexType name="slater_determinantType">
<sequence minOccurs="0">
<element name="density_matrix" type="fpmd:density_matrixType"/>
<element name="grid_function" type="fpmd:grid_functionType"
maxOccurs="unbounded"/>
</sequence>
<attribute name="spin" type="fpmd:spinType" use="optional"/>
<attribute name="kpoint" type="fpmd:d3vectorType" use="required"/>
<attribute name="weight" type="double" use="required"/>
<attribute name="size" type="positiveInteger" use="required"/>
<attribute name="href" type="anyURI" use="optional"/>
</complexType>
<simpleType name="nspinType">
<restriction base="integer">
<minInclusive value="1"/>
<maxInclusive value="2"/>
</restriction>
</simpleType>
<simpleType name="spinType">
<restriction base="string">
<enumeration value="up"/>
<enumeration value="down"/>
</restriction>
</simpleType>
<simpleType name="d3vectorType">
<restriction>
<simpleType>
<list itemType="double"/>
</simpleType>
<length value="3"/>
</restriction>
</simpleType>
<complexType name="vectorType">
<simpleContent>
<extension base="string">
<attribute name="type" type="fpmd:numericType" use="required"/>
<attribute name="size" type="positiveInteger" use="required"/>
<attribute name="encoding" type="fpmd:encodingType" use="required"/>
</extension>
</simpleContent>
</complexType>
<simpleType name="numericType">
<restriction base="string">
<enumeration value="double"/>
<enumeration value="complex"/>
</restriction>
</simpleType>
<simpleType name="encodingType">
<restriction base="string">
<enumeration value="text"/>
<enumeration value="base64"/>
</restriction>
</simpleType>
<complexType name="grid_functionType">
<simpleContent>
<extension base="string">
<attribute name="type" type="fpmd:numericType" use="required"/>
<attribute name="nx" type="positiveInteger" use="required"/>
<attribute name="ny" type="positiveInteger" use="required"/>
<attribute name="nz" type="positiveInteger" use="required"/>
<attribute name="x0" type="nonNegativeInteger" default="0"/>
<attribute name="y0" type="nonNegativeInteger" default="0"/>
<attribute name="z0" type="nonNegativeInteger" default="0"/>
<attribute name="encoding" type="fpmd:encodingType" use="required"/>
<attribute name="href" type="anyURI" use="optional"/>
</extension>
</simpleContent>
</complexType>
<simpleType name="doubleListType">
<list itemType="double"/>
</simpleType>
<complexType name="density_matrixType">
<simpleContent>
<extension base="fpmd:doubleListType">
<attribute name="form" type="fpmd:density_matrix_formType" use="required"/>
<attribute name="size" type="positiveInteger" use="required"/>
<attribute name="href" type="anyURI" use="optional"/>
</extension>
</simpleContent>
</complexType>
<simpleType name="density_matrix_formType">
<restriction base="string">
<enumeration value="full"/>
<enumeration value="diagonal"/>
</restriction>
</simpleType>
</schema>
test/si4cpmd/species.xsd 0 → 100644
<?xml version="1.0"?>
<schema xmlns="http://www.w3.org/2001/XMLSchema"
targetNamespace="http://www.quantum-simulation.org/ns/fpmd/fpmd-1.0"
xmlns:fpmd="http://www.quantum-simulation.org/ns/fpmd/fpmd-1.0">
<annotation>
<documentation> $Id: species.xsd,v 1.6 2008-03-07 20:05:31 fgygi Exp $
http://www.quantum-simulation.org
FPMD atomic species XML Schema specification.
Copyright (c) 2006-2008 The Regents of the University of California.
</documentation>
</annotation>
<element name="species" type="fpmd:speciesType"/>
<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"/>
<element name="mass" type="fpmd:positiveDouble"/>
<element name="norm_conserving_pseudopotential" minOccurs="0" maxOccurs="1"
type="fpmd:norm_conserving_pseudopotentialType"/>
</sequence>
<attribute name="name" type="NMTOKEN" use="optional"/>
<attribute name="href" type="anyURI" use="optional"/>
</complexType>
<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"/>
<element name="rquad" type="fpmd:nonNegativeDouble"/>
<element name="mesh_spacing" type="fpmd:positiveDouble"/>
<element name="projector" minOccurs="1" maxOccurs="unbounded">
<complexType>
<sequence>
<element name="radial_potential">
<simpleType>
<list itemType="double"/>
</simpleType>
</element>
<element name="radial_function" minOccurs="0">
<simpleType>
<list itemType="double"/>
</simpleType>
</element>
</sequence>
<attribute name="l" type="nonNegativeInteger" use="required"/>
<attribute name="size" type="positiveInteger" use="required"/>
</complexType>
</element>
</sequence>
</complexType>
<simpleType name="positiveDouble">
<restriction base="double">
<minExclusive value="0"/>
</restriction>
</simpleType>
<simpleType name="nonNegativeDouble">
<restriction base="double">
<minInclusive value="0"/>
</restriction>
</simpleType>
</schema>
test/si4cpmd/test.i 0 → 100644
# Si4 CP dynamics
load ../si4gs/test.xml
set wf_dyn MD
set atoms_dyn MD
set dt 4
run 500
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