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qbox-public
Commit b7dcff3a by Francois Gygi
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rel1_39_0 


git-svn-id: http://qboxcode.org/svn/qb/trunk@586 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 7eb59d39
Showing with 26 additions and 210 deletions
src/Makefile
#-------------------------------------------------------------------------------
# $Id: Makefile,v 1.50 2008-03-05 04:04:48 fgygi Exp $
# $Id: Makefile,v 1.51 2008-03-21 00:33:09 fgygi Exp $
#------------------------------------------------------------------------------
#
include $(TARGET).mk
......@@ -308,6 +308,8 @@ ExtStress.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
ExtStress.o: ConstraintSet.h Wavefunction.h Control.h
FermiTemp.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
FermiTemp.o: ConstraintSet.h Wavefunction.h Control.h
FoldInWsCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
FoldInWsCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
FourierTransform.o: FourierTransform.h Timer.h Basis.h D3vector.h UnitCell.h
FourierTransform.o: Context.h
FourierTransform.o: Timer.h
......@@ -393,14 +395,15 @@ PSDWavefunctionStepper.o: WavefunctionStepper.h Timer.h
qb.o: isodate.h release.h qbox_xmlns.h Context.h UserInterface.h Sample.h
qb.o: AtomSet.h Atom.h D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
qb.o: Control.h Timer.h AngleCmd.h AtomCmd.h ComputeMLWFCmd.h MLWFTransform.h
qb.o: BasisMapping.h ConstraintCmd.h DistanceCmd.h HelpCmd.h KpointCmd.h
qb.o: ListAtomsCmd.h ListSpeciesCmd.h LoadCmd.h MoveCmd.h PrintCmd.h
qb.o: QuitCmd.h RandomizeWfCmd.h ResetVcmCmd.h RunCmd.h SaveCmd.h SetCmd.h
qb.o: SpeciesCmd.h StatusCmd.h TorsionCmd.h AtomsDyn.h Cell.h CellDyn.h
qb.o: SlaterDet.h Basis.h Matrix.h CellLock.h CellMass.h ChargeMixCoeff.h
qb.o: ChargeMixRcut.h Debug.h Ecut.h Ecutprec.h Ecuts.h Emass.h ExtStress.h
qb.o: FermiTemp.h Dt.h Nempty.h NetCharge.h Nrowmax.h RefCell.h Stress.h
qb.o: Thermostat.h ThTemp.h ThTime.h ThWidth.h WfDiag.h WfDyn.h Xc.h
qb.o: BasisMapping.h ConstraintCmd.h DistanceCmd.h FoldInWsCmd.h HelpCmd.h
qb.o: KpointCmd.h ListAtomsCmd.h ListSpeciesCmd.h LoadCmd.h MoveCmd.h
qb.o: PrintCmd.h QuitCmd.h RandomizeWfCmd.h ResetVcmCmd.h RunCmd.h SaveCmd.h
qb.o: SetCmd.h SpeciesCmd.h StatusCmd.h TorsionCmd.h AtomsDyn.h Cell.h
qb.o: CellDyn.h SlaterDet.h Basis.h Matrix.h CellLock.h CellMass.h
qb.o: ChargeMixCoeff.h ChargeMixRcut.h Debug.h Ecut.h Ecutprec.h Ecuts.h
qb.o: Emass.h ExtStress.h FermiTemp.h Dt.h Nempty.h NetCharge.h Nrowmax.h
qb.o: RefCell.h Stress.h Thermostat.h ThTemp.h ThTime.h ThWidth.h WfDiag.h
qb.o: WfDyn.h Xc.h
qbox_xmlns.o: qbox_xmlns.h
QuitCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
QuitCmd.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
......
src/notes
--------------------------------------------------------------------------------
rel1_39_0
SampleReader.C, SpeciesReader.C: set validation scheme to Val_Auto to allow
successful parsing in the absence of a local copy of sample.xsd or species.xsd.
Added fold_in_ws command: fold all atoms in the WS cell.
MDIonicStepper.C: removed collision debug info printout.
MDIonicStepper.C: make calc of collisions on task 0, then sync in LOWE and
ANDERSEN thermostats. Ensures that all velocities are consistent on all nodes.
PSDAWavefunctionStepper.C: removed psda_enhancement_factor which caused
oscillations in some PSDA optimizations.
BOSampleStepper.C: use wf velocity only inside BOSampleStepper. wfv is not
saved at end of steps. wfv is not used at first step for wf extrapolation.
--------------------------------------------------------------------------------
rel1_38_0
MDIonicStepper.C: Modified minimum image convention in LOWE thermostat to
conserve angular momentum in clusters. Fixed LOWE and ANDERSEN thermostats to
......
src/release.C
......@@ -3,10 +3,10 @@
// release.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: release.C,v 1.46 2008-03-05 04:04:48 fgygi Exp $
// $Id: release.C,v 1.47 2008-03-21 00:33:09 fgygi Exp $
#include "release.h"
std::string release(void)
{
return std::string("1.38.0");
return std::string("1.39.0");
}
xml/xinclude.xsd deleted 100644 → 0
<?xml version="1.0"?>
<xs:schema xmlns:xs="http://www.w3.org/2001/XMLSchema"
xmlns:xi="http://www.w3.org/2001/XInclude"
targetNamespace="http://www.w3.org/2001/XInclude"
finalDefault="extension">
<xs:element name="include" type="xi:includeType" />
<xs:complexType name="includeType" mixed="true">
<xs:choice minOccurs='0' maxOccurs='unbounded' >
<xs:element ref='xi:fallback' />
<xs:any namespace='##other' processContents='lax' />
<xs:any namespace='##local' processContents='lax' />
</xs:choice>
<xs:attribute name="href" type="xs:anyURI" use="required"/>
<xs:attribute name="parse" use="optional" default="xml"
type="xi:parseType" />
<xs:attribute name="encoding" type="xs:string" use="optional"/>
<xs:anyAttribute namespace="##other" processContents="lax"/>
</xs:complexType>
<xs:simpleType name="parseType">
<xs:restriction base="xs:token">
<xs:enumeration value="xml"/>
<xs:enumeration value="text"/>
</xs:restriction>
</xs:simpleType>
<xs:element name="fallback" type="xi:fallbackType" />
<xs:complexType name="fallbackType" mixed="true">
<xs:choice minOccurs="0" maxOccurs="unbounded">
<xs:element ref="xi:include"/>
<xs:any namespace="##other" processContents="lax"/>
<xs:any namespace="##local" processContents="lax"/>
</xs:choice>
<xs:anyAttribute namespace="##other" processContents="lax" />
</xs:complexType>
</xs:schema>
xml/xlink.xsd deleted 100644 → 0
<?xml version="1.0"?>
<xs:schema xmlns:xs="http://www.w3.org/2001/XMLSchema"
targetNamespace="http://www.w3.org/1999/xlink"
elementFormDefault="qualified"
attributeFormDefault="unqualified"
version="2003-05-01">
<xs:annotation>
<xs:documentation
source='http://www.w3.org/TR/2000/REC-xlink-20010627'
xml:lang='en'>
Note this schema is NOT a normative schema - -
It contains attribute types derived from all the attribute
definitions found in the XLink Recommendation available at
http://www.w3.org/TR/2001/REC-xlink-20010627
Section 4.1 (http://www.w3.org/TR/2001/REC-xlink-20010627/#N1238)
provides a summary of the element types on which the global
attributes are allowed, with an indication of whether a value is
required or optional.
</xs:documentation>
</xs:annotation>
<xs:attribute name="type">
<xs:annotation>
<xs:documentation
source='http://www.w3.org/TR/2000/REC-xlink-20010627/#link-types'
xml:lang='en'>
The XLink Element Type Attribute.
Note: xml:lang is not required if the value of the type
attribute is "title", but provides much of the motivation for
title elements in addition to attributes. A W3C XML Schema
definition of the xml:lang attribute can be found at:
http://www.w3.org/2001/xml.xsd
</xs:documentation>
</xs:annotation>
<xs:simpleType>
<xs:restriction base="xs:string">
<xs:enumeration value="simple"/>
<xs:enumeration value="extended"/>
<xs:enumeration value="locator"/>
<xs:enumeration value="arc"/>
<xs:enumeration value="resource"/>
<xs:enumeration value="title"/>
<xs:enumeration value="none"/>
</xs:restriction>
</xs:simpleType>
</xs:attribute>
<xs:attribute name="href" type="xs:anyURI">
<xs:annotation>
<xs:documentation
source='http://www.w3.org/TR/2000/REC-xlink-20010627/#link-locators'
xml:lang='en'>
The Locator Attribute.
</xs:documentation>
</xs:annotation>
</xs:attribute>
<xs:attribute name="arcrole" type="xs:anyURI">
<xs:annotation>
<xs:documentation
source='http://www.w3.org/TR/2001/REC-xlink-20010627/#link-semantics'
xml:lang='en'>
The Arcrole Semantic Attribute.
</xs:documentation>
</xs:annotation>
</xs:attribute>
<xs:attribute name="role" type="xs:anyURI">
<xs:annotation>
<xs:documentation
source='http://www.w3.org/TR/2001/REC-xlink-20010627/#link-semantics'
xml:lang='en'>
The Role Semantic Attribute.
</xs:documentation>
</xs:annotation>
</xs:attribute>
<xs:attribute name="title" type="xs:string">
<xs:annotation>
<xs:documentation
source='http://www.w3.org/TR/2001/REC-xlink-20010627/#link-semantics'
xml:lang='en'>
The Title Semantic Attribute.
</xs:documentation>
</xs:annotation>
</xs:attribute>
<xs:attribute name="show">
<xs:annotation>
<xs:documentation
source='http://www.w3.org/TR/2001/REC-xlink-20010627/#show-att'
xml:lang='en'>
The Show Behavior Attribute.
</xs:documentation>
</xs:annotation>
<xs:simpleType>
<xs:restriction base="xs:string">
<xs:enumeration value="new"/>
<xs:enumeration value="replace"/>
<xs:enumeration value="embed"/>
<xs:enumeration value="other"/>
<xs:enumeration value="none"/>
</xs:restriction>
</xs:simpleType>
</xs:attribute>
<xs:attribute name="actuate">
<xs:annotation>
<xs:documentation
source='http://www.w3.org/TR/2001/REC-xlink-20010627/#actuate-att'
xml:lang='en'>
The Actuate Behavior Attribute.
</xs:documentation>
</xs:annotation>
<xs:simpleType>
<xs:restriction base="xs:string">
<xs:enumeration value="onLoad"/>
<xs:enumeration value="onRequest"/>
<xs:enumeration value="other"/>
<xs:enumeration value="none"/>
</xs:restriction>
</xs:simpleType>
</xs:attribute>
<xs:attribute name="label" type="xs:NCName">
<xs:annotation>
<xs:documentation
source='http://www.w3.org/TR/2001/REC-xlink-20010627/#traversal-atts'
xml:lang='en'>
The Label Traversal Attribute.
</xs:documentation>
</xs:annotation>
</xs:attribute>
<xs:attribute name="from" type="xs:NCName">
<xs:annotation>
<xs:documentation
source='http://www.w3.org/TR/2001/REC-xlink-20010627/#traversal-atts'
xml:lang='en'>
The From Traversal Attribute.
</xs:documentation>
</xs:annotation>
</xs:attribute>
<xs:attribute name="to" type="xs:NCName">
<xs:annotation>
<xs:documentation
source='http://www.w3.org/TR/2001/REC-xlink-20010627/#traversal-atts'
xml:lang='en'>
The To Traversal Attribute.
</xs:documentation>
</xs:annotation>
</xs:attribute>
</xs:schema>
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