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Merge pull request #44 from pietrodelugas/new_master
update qeschema for v1.5.1
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,165 @@ | ||
| <?xml version="1.0"?> | ||
| <!-- | ||
| Copyright (c), 2016, Quantum Espresso Foundation. All rights reserved. | ||
| This file is distributed under the terms of the MIT License. See the | ||
| file 'LICENSE' in the root directory of the present distribution, or | ||
| http://opensource.org/licenses/MIT. | ||
| Authors: Paolo Giannozzi, Pietro Delugas | ||
| --> | ||
| <schema xmlns="http://www.w3.org/2001/XMLSchema" | ||
| xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0" | ||
| xmlns:neb="http://www.quantum-espresso.org/ns/neb" | ||
| targetNamespace="http://www.quantum-espresso.org/ns/neb" version="development"> | ||
| <import id="qes" namespace="http://www.quantum-espresso.org/ns/qes/qes-1.0" schemaLocation="./qes_test_ref.xsd"/> | ||
| <element name="nebRun" type="neb:NebRunType"/> | ||
| <complexType name="NebRunType"> | ||
| <sequence> | ||
| <element name="GeneralInfo" type="qes:general_infoType" minOccurs="0"/> | ||
| <element name="ParallelInfo" type="neb:nebPInfoType" minOccurs="0"/> | ||
| <element name="input" type="neb:nebInputType" minOccurs="1" maxOccurs="1"/> | ||
| <element name="nebStep" type="neb:nebStepType" minOccurs="0" maxOccurs="unbounded" /> | ||
| <element name="nebOutput" type="neb:nebOutputType" minOccurs="0" maxOccurs="1"/> | ||
| <element type="nonNegativeInteger" name="CpuTime" minOccurs="0"/> | ||
| <element type="qes:statusType" name="status" minOccurs="0" /> | ||
| <element type="qes:closedType" name="closed" minOccurs="0"/> | ||
| </sequence> | ||
| </complexType> | ||
| <complexType name="nebPInfoType"> | ||
| <sequence> | ||
| <element type="positiveInteger" name="nimages"/> | ||
| <element type="qes:parallel_infoType" name="parallelInfo"/> | ||
| </sequence> | ||
| </complexType> | ||
|
|
||
| <complexType name="nebInputType"> | ||
| <sequence> | ||
| <element name="path" type="neb:pathInputType"/> | ||
| <element name="engine" type="neb:engineInputType"/> | ||
| </sequence> | ||
| </complexType> | ||
|
|
||
| <complexType name="pathInputType"> | ||
| <sequence> | ||
| <element name="stringMethod" type="neb:stringMethodType"/> | ||
| <element type="qes:controlRestartModeType" name="restart_mode" maxOccurs="1" default="from_scratch"/> | ||
| <element type="positiveInteger" name="pathNstep" maxOccurs="1" minOccurs="1"/> | ||
| <element type="positiveInteger" name="numOfImages" minOccurs ="0"/> | ||
| <element name="optimizationScheme" type="neb:optimizationSchemeType" minOccurs="1" maxOccurs="1"/> | ||
| <element name="climbingImage" type="neb:climbingImageType" maxOccurs="1" default="no-CI"/> | ||
| <element name="endImagesOptimizationFlag" type="boolean" maxOccurs="1" default="false"/> | ||
| <element name="minimumImageFlag" type="boolean" maxOccurs="1" default="false"/> | ||
| <element name="temperature" type="double" minOccurs="0" maxOccurs="1" /> | ||
| <element name="optimizationStepLength" type="double" minOccurs="1" maxOccurs="1" /> | ||
| <element name="pathThreshold" type="double"/> | ||
| <element name="elasticConstMax" type="double" minOccurs="1" maxOccurs="1" /> | ||
| <element name="elasticConstMin" type="double" minOccurs="1" maxOccurs="1"/> | ||
| <element name="useMassesFlag" type="boolean" default="false" maxOccurs="1"/> | ||
| <element name="useFreezingFlag" type="boolean" default="false" maxOccurs="1"/> | ||
| <element name="constantBiasFlag" type="boolean" default="false" minOccurs="0" maxOccurs="1"/> | ||
| <element name="targetFermiEnergy" type="double" minOccurs="0" maxOccurs="1"/> | ||
| <element name="totChargeFirst" type="double" minOccurs="0" maxOccurs="1"/> | ||
| <element name="totChargeLast" type="double" minOccurs="0" maxOccurs="1" /> | ||
| <element name="climbingImageIndex" type="positiveInteger" minOccurs="0" maxOccurs="unbounded"/> | ||
| </sequence> | ||
| </complexType> | ||
| <complexType name="engineInputType"> | ||
| <sequence> | ||
| <element type="qes:control_variablesType" name="control_variables"/> | ||
| <element type="qes:atomic_speciesType" name="atomic_species" /> | ||
| <element name="atomic_structure" type="qes:atomic_structureType" minOccurs="2" maxOccurs="unbounded"/> | ||
| <element type="qes:dftType" name="dft"/> | ||
| <element type="qes:spinType" name="spin" /> | ||
| <element type="qes:bandsType" name="bands"/> | ||
| <element type="qes:basisType" name="basis"/> | ||
| <element type="qes:electron_controlType" name="electron_control"/> | ||
| <element type="qes:k_points_IBZType" name="k_points_IBZ"/> | ||
| <element type="qes:ion_controlType" name="ion_control" minOccurs="0" maxOccurs="1" /> | ||
| <element type="qes:cell_controlType" name="cell_control" minOccurs="0" maxOccurs="1"/> | ||
| <element type="qes:symmetry_flagsType" name="symmetry_flags" minOccurs="0" /> | ||
| <element type="qes:boundary_conditionsType" name="boundary_conditions" minOccurs="0" /> | ||
| <element type="qes:ekin_functionalType" name="ekin_functional" minOccurs="0" /> | ||
| <element type="qes:matrixType" name="external_atomic_forces" minOccurs="0" /> | ||
| <element type="qes:integerMatrixType" name="free_positions" minOccurs="0" /> | ||
| <element type="qes:matrixType" name="starting_atomic_velocities" minOccurs="0" /> | ||
| <element type="qes:electric_fieldType" name="electric_field" minOccurs="0" /> | ||
| <element type="qes:atomic_constraintsType" name="atomic_constraints" minOccurs="0" /> | ||
| <element type="qes:spin_constraintsType" name="spin_constraints" minOccurs="0" /> | ||
| </sequence> | ||
| </complexType> | ||
|
|
||
| <complexType name="nebStepType"> | ||
| <sequence> | ||
| <element name="Iteration" type="positiveInteger"/> | ||
| <element name="ActivationEnergyForward" type="double" /> | ||
| <element name="ActivationEnergyBack" type="double"/> | ||
| <element name="Bead" type="neb:nebBeadType" maxOccurs="unbounded"/> | ||
| <element name="pathLength" type="double"/> | ||
| <element name="InterBeadDistance" type="double"/> | ||
| </sequence> | ||
| </complexType> | ||
| <complexType name="nebOutputType"> | ||
| <sequence> | ||
| <element name="finalNebStep" type="neb:nebStepType"/> | ||
| <element name="nebControl" type="neb:engineInputType" /> | ||
| <element name="nebPlot" type="neb:plotType"/> | ||
| <element name="finalImageGradient" type="neb:imageGradientType" maxOccurs="unbounded"/> | ||
| </sequence> | ||
| </complexType> | ||
|
|
||
| <complexType name="imageGradientType"> | ||
| <sequence> | ||
| <element name="imageNumber" type="positiveInteger"/> | ||
| <element name="gradient" type="qes:matrixType"/> | ||
| </sequence> | ||
| </complexType> | ||
| <complexType name="plotType"> | ||
| <sequence> | ||
| <element name="Abscissae" type="qes:vectorType"/> | ||
| <element name="Ordinates" type="qes:vectorType"/> | ||
| </sequence> | ||
| </complexType> | ||
| <complexType name="nebBeadType"> | ||
| <sequence> | ||
| <element name="ImageIndex" type="positiveInteger"/> | ||
| <element name="Energy" type="double"/> | ||
| <element name="Error" type="double"/> | ||
| <element name="FrozenFlag" type="boolean"/> | ||
| <element name="Structure" type="qes:atomic_structureType"/> | ||
| </sequence> | ||
| </complexType> | ||
|
|
||
| <simpleType name="stringMethodType"> | ||
| <restriction base="string"> | ||
| <enumeration value="neb"/> | ||
| <enumeration value="smd"/> | ||
| </restriction> | ||
| </simpleType> | ||
| <simpleType name="optimizationSchemeType"> | ||
| <restriction base="string"> | ||
| <enumeration value="sd"/> | ||
| <enumeration value="broyden"/> | ||
| <enumeration value="broyden2"/> | ||
| <enumeration value="quick-min"/> | ||
| <enumeration value="langevin"/> | ||
| </restriction> | ||
| </simpleType> | ||
| <simpleType name="climbingImageType"> | ||
| <restriction base="string"> | ||
| <enumeration value="no-CI"/> | ||
| <enumeration value="auto"/> | ||
| <enumeration value="manual"/> | ||
| </restriction> | ||
| </simpleType> | ||
| <complexType name="manyPosStructType"> | ||
| <sequence> | ||
| <choice minOccurs="2" maxOccurs="unbounded"> | ||
| <element type="qes:atomic_positionsType" name="atomic_positions" minOccurs="2" maxOccurs="unbounded" /> | ||
| <element type="qes:wyckoff_positionsType" name="wyckoff_positions" minOccurs="0" maxOccurs="unbounded" /> | ||
| </choice> | ||
| <element type="qes:cellType" name="cell"/> | ||
| </sequence> | ||
| <attribute type="positiveInteger" name="nat" /> | ||
| <attribute type="double" name="alat" use="optional"/> | ||
| <attribute type="positiveInteger" name="bravais_index" use="optional"/> | ||
| </complexType> | ||
| </schema> |
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