Commit 61b546ab by Francois Gygi

rel 1.26.0

git-svn-id: cba15fb0-1239-40c8-b417-11db7ca47a34
parent a693050d
Functions such as Context::dbcast_send take int arguments that are not const.
This precludes invoking dbcast_send with an argument declared const int.
Must modify all Context members to have const int arguments.
XMLGFPreprocessor uses Allgather to send xmlcontent to all tasks, which is
unnecessary since the parser is only created on task 0 (for now)
......@@ -6,6 +10,17 @@ gfdata matrix used in XMLGFPreprocessor uses a single-row context. May be
preferrable to use a single-column context when nst is small to avoid
memory problems.
Include current energy e0 in arguments of IonicStepper::compute_rp, in
addition to forces f0. Use e0 to backtrack when energy rises in the SDA alg.
Species.C: changed spline BC for local potential.
SlaterDet.C: randomize: return if basis size is zero.
Implementation of a new logic in all IonicStepper classes.
Implementation of the move command.
Implementation of constraints.
Implementation of distance, angle and torsion measurement commands.
implementation of netcharge.
<?xml version="1.0"?>
<schema xmlns=""
<documentation> $Id: species.xsd,v 1.3 2004-08-11 17:56:24 fgygi Exp $
Qbox atomic species specification schema.
Francois Gygi, Lawrence Livermore National Laboratory.
Copyright (c) 2003-2004 The Regents of the University of California.
<import namespace="" schemaLocation="xlink.xsd"/>
<element name="species" type="qbox: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="qbox:positiveDouble"/>
<element name="norm_conserving_pseudopotential" minOccurs="0" maxOccurs="1"
<attribute name="name" type="NMTOKEN" use="optional"/>
<attribute ref="xlink:href" use="optional"/>
<complexType name="norm_conserving_pseudopotentialType">
<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="qbox:nonNegativeDouble"/>
<element name="mesh_spacing" type="qbox:positiveDouble"/>
<element name="projector" minOccurs="1" maxOccurs="unbounded">
<element name="radial_potential">
<list itemType="double"/>
<element name="radial_function" minOccurs="0">
<list itemType="double"/>
<attribute name="l" type="nonNegativeInteger" use="required"/>
<attribute name="size" type="positiveInteger" use="required"/>
<simpleType name="positiveDouble">
<restriction base="double">
<minExclusive value="0"/>
<simpleType name="nonNegativeDouble">
<restriction base="double">
<minInclusive value="0"/>
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