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qbox
qbox-public
Commits
ff4d6a89
Commit
ff4d6a89
authored
Aug 13, 2008
by
Francois Gygi
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added copyright header
git-svn-id:
http://qboxcode.org/svn/qb/trunk@638
cba15fb0-1239-40c8-b417-11db7ca47a34
parent
b5800951
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233 changed files
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1300 additions
and
100 deletions
+1300
-100
AndersonMixer.C
src/AndersonMixer.C
+13
-1
AndersonMixer.h
src/AndersonMixer.h
+13
-1
AngleCmd.h
src/AngleCmd.h
+13
-1
AngleConstraint.C
src/AngleConstraint.C
+13
-1
AngleConstraint.h
src/AngleConstraint.h
+13
-1
Atom.C
src/Atom.C
+13
-1
Atom.h
src/Atom.h
+13
-1
AtomCmd.h
src/AtomCmd.h
+13
-1
AtomSet.C
src/AtomSet.C
+13
-1
AtomSet.h
src/AtomSet.h
+13
-1
AtomSetHandler.C
src/AtomSetHandler.C
+13
-1
AtomSetHandler.h
src/AtomSetHandler.h
+13
-1
AtomsDyn.h
src/AtomsDyn.h
+13
-1
BLYPFunctional.C
src/BLYPFunctional.C
+13
-1
BLYPFunctional.h
src/BLYPFunctional.h
+13
-1
BOSampleStepper.C
src/BOSampleStepper.C
+13
-1
BOSampleStepper.h
src/BOSampleStepper.h
+13
-1
Base64Transcoder.C
src/Base64Transcoder.C
+13
-1
Base64Transcoder.h
src/Base64Transcoder.h
+13
-1
Basis.C
src/Basis.C
+13
-1
Basis.h
src/Basis.h
+13
-1
BasisMapping.C
src/BasisMapping.C
+13
-1
BasisMapping.h
src/BasisMapping.h
+13
-1
CGIonicStepper.C
src/CGIonicStepper.C
+13
-1
CGIonicStepper.h
src/CGIonicStepper.h
+13
-1
CPSampleStepper.C
src/CPSampleStepper.C
+13
-1
CPSampleStepper.h
src/CPSampleStepper.h
+13
-1
Cell.h
src/Cell.h
+13
-1
CellDyn.h
src/CellDyn.h
+13
-1
CellLock.h
src/CellLock.h
+13
-1
CellMass.h
src/CellMass.h
+13
-1
CellStepper.h
src/CellStepper.h
+13
-1
ChargeDensity.C
src/ChargeDensity.C
+13
-1
ChargeDensity.h
src/ChargeDensity.h
+13
-1
ChargeMixCoeff.h
src/ChargeMixCoeff.h
+13
-1
ChargeMixRcut.h
src/ChargeMixRcut.h
+13
-1
ComputeMLWFCmd.C
src/ComputeMLWFCmd.C
+13
-1
ComputeMLWFCmd.h
src/ComputeMLWFCmd.h
+13
-1
ConfinementPotential.C
src/ConfinementPotential.C
+13
-1
ConfinementPotential.h
src/ConfinementPotential.h
+13
-1
Constraint.C
src/Constraint.C
+13
-1
Constraint.h
src/Constraint.h
+13
-1
ConstraintCmd.h
src/ConstraintCmd.h
+13
-1
ConstraintSet.C
src/ConstraintSet.C
+13
-1
ConstraintSet.h
src/ConstraintSet.h
+13
-1
Context.C
src/Context.C
+13
-1
Context.h
src/Context.h
+13
-1
Control.h
src/Control.h
+13
-1
D3vector.h
src/D3vector.h
+13
-1
Debug.h
src/Debug.h
+13
-1
DistanceCmd.h
src/DistanceCmd.h
+13
-1
DistanceConstraint.C
src/DistanceConstraint.C
+13
-1
DistanceConstraint.h
src/DistanceConstraint.h
+13
-1
Dt.h
src/Dt.h
+13
-1
Ecut.h
src/Ecut.h
+13
-1
Ecutprec.h
src/Ecutprec.h
+13
-1
Ecuts.h
src/Ecuts.h
+13
-1
Emass.h
src/Emass.h
+13
-1
EnergyFunctional.C
src/EnergyFunctional.C
+13
-1
EnergyFunctional.h
src/EnergyFunctional.h
+13
-1
ExtStress.h
src/ExtStress.h
+13
-1
FermiTemp.h
src/FermiTemp.h
+13
-1
FoldInWsCmd.h
src/FoldInWsCmd.h
+13
-1
FourierTransform.C
src/FourierTransform.C
+13
-1
FourierTransform.h
src/FourierTransform.h
+13
-1
HelpCmd.h
src/HelpCmd.h
+13
-1
IonicStepper.h
src/IonicStepper.h
+13
-1
KpointCmd.h
src/KpointCmd.h
+13
-1
LDAFunctional.C
src/LDAFunctional.C
+13
-1
LDAFunctional.h
src/LDAFunctional.h
+13
-1
LineMinimizer.h
src/LineMinimizer.h
+13
-1
ListAtomsCmd.h
src/ListAtomsCmd.h
+13
-1
ListConstraintsCmd.h
src/ListConstraintsCmd.h
+13
-1
ListSpeciesCmd.h
src/ListSpeciesCmd.h
+13
-1
LoadCmd.C
src/LoadCmd.C
+13
-1
LoadCmd.h
src/LoadCmd.h
+13
-1
MDIonicStepper.C
src/MDIonicStepper.C
+13
-1
MDIonicStepper.h
src/MDIonicStepper.h
+13
-1
MDWavefunctionStepper.C
src/MDWavefunctionStepper.C
+13
-1
MDWavefunctionStepper.h
src/MDWavefunctionStepper.h
+13
-1
MLWFTransform.C
src/MLWFTransform.C
+13
-1
MLWFTransform.h
src/MLWFTransform.h
+13
-1
Makefile
src/Makefile
+13
-1
Matrix.C
src/Matrix.C
+13
-1
Matrix.h
src/Matrix.h
+13
-1
MoveCmd.h
src/MoveCmd.h
+13
-1
NameOf.h
src/NameOf.h
+13
-1
Nempty.h
src/Nempty.h
+13
-1
NetCharge.h
src/NetCharge.h
+13
-1
NonLocalPotential.C
src/NonLocalPotential.C
+13
-1
NonLocalPotential.h
src/NonLocalPotential.h
+13
-1
Nrowmax.h
src/Nrowmax.h
+13
-1
PBEFunctional.C
src/PBEFunctional.C
+13
-1
PBEFunctional.h
src/PBEFunctional.h
+13
-1
PSDAWavefunctionStepper.C
src/PSDAWavefunctionStepper.C
+13
-1
PSDAWavefunctionStepper.h
src/PSDAWavefunctionStepper.h
+13
-1
PSDWavefunctionStepper.C
src/PSDWavefunctionStepper.C
+13
-1
PSDWavefunctionStepper.h
src/PSDWavefunctionStepper.h
+13
-1
Preconditioner.C
src/Preconditioner.C
+13
-1
Preconditioner.h
src/Preconditioner.h
+13
-1
PrintCmd.h
src/PrintCmd.h
+0
-0
QuitCmd.h
src/QuitCmd.h
+0
-0
RandomizeWfCmd.h
src/RandomizeWfCmd.h
+0
-0
RefCell.h
src/RefCell.h
+0
-0
ResetVcmCmd.h
src/ResetVcmCmd.h
+0
-0
RunCmd.C
src/RunCmd.C
+0
-0
RunCmd.h
src/RunCmd.h
+0
-0
SDAIonicStepper.C
src/SDAIonicStepper.C
+0
-0
SDAIonicStepper.h
src/SDAIonicStepper.h
+0
-0
SDCellStepper.C
src/SDCellStepper.C
+0
-0
SDCellStepper.h
src/SDCellStepper.h
+0
-0
SDIonicStepper.C
src/SDIonicStepper.C
+0
-0
SDIonicStepper.h
src/SDIonicStepper.h
+0
-0
SDWavefunctionStepper.C
src/SDWavefunctionStepper.C
+0
-0
SDWavefunctionStepper.h
src/SDWavefunctionStepper.h
+0
-0
Sample.h
src/Sample.h
+0
-0
SampleHandler.C
src/SampleHandler.C
+0
-0
SampleHandler.h
src/SampleHandler.h
+0
-0
SampleReader.C
src/SampleReader.C
+0
-0
SampleReader.h
src/SampleReader.h
+0
-0
SampleStepper.C
src/SampleStepper.C
+0
-0
SampleStepper.h
src/SampleStepper.h
+0
-0
SampleWriter.C
src/SampleWriter.C
+0
-0
SampleWriter.h
src/SampleWriter.h
+0
-0
SaveCmd.C
src/SaveCmd.C
+0
-0
SaveCmd.h
src/SaveCmd.h
+0
-0
SetCmd.h
src/SetCmd.h
+0
-0
SharedFilePtr.h
src/SharedFilePtr.h
+0
-0
SlaterDet.C
src/SlaterDet.C
+0
-0
SlaterDet.h
src/SlaterDet.h
+0
-0
Species.C
src/Species.C
+0
-0
Species.h
src/Species.h
+0
-0
SpeciesCmd.C
src/SpeciesCmd.C
+0
-0
SpeciesCmd.h
src/SpeciesCmd.h
+0
-0
SpeciesHandler.C
src/SpeciesHandler.C
+0
-0
SpeciesHandler.h
src/SpeciesHandler.h
+0
-0
SpeciesReader.C
src/SpeciesReader.C
+0
-0
SpeciesReader.h
src/SpeciesReader.h
+0
-0
StatusCmd.h
src/StatusCmd.h
+0
-0
StrX.h
src/StrX.h
+0
-0
Stress.h
src/Stress.h
+0
-0
StructureFactor.C
src/StructureFactor.C
+0
-0
StructureFactor.h
src/StructureFactor.h
+0
-0
StructureHandler.h
src/StructureHandler.h
+0
-0
StructuredDocumentHandler.C
src/StructuredDocumentHandler.C
+0
-0
StructuredDocumentHandler.h
src/StructuredDocumentHandler.h
+0
-0
ThTemp.h
src/ThTemp.h
+0
-0
ThTime.h
src/ThTime.h
+0
-0
ThWidth.h
src/ThWidth.h
+0
-0
Thermostat.h
src/Thermostat.h
+0
-0
Timer.h
src/Timer.h
+0
-0
TorsionCmd.h
src/TorsionCmd.h
+0
-0
TorsionConstraint.C
src/TorsionConstraint.C
+0
-0
TorsionConstraint.h
src/TorsionConstraint.h
+0
-0
UnitCell.C
src/UnitCell.C
+0
-0
UnitCell.h
src/UnitCell.h
+0
-0
UserInterface.C
src/UserInterface.C
+0
-0
UserInterface.h
src/UserInterface.h
+0
-0
Wavefunction.C
src/Wavefunction.C
+0
-0
Wavefunction.h
src/Wavefunction.h
+0
-0
WavefunctionHandler.C
src/WavefunctionHandler.C
+0
-0
WavefunctionHandler.h
src/WavefunctionHandler.h
+0
-0
WavefunctionStepper.h
src/WavefunctionStepper.h
+0
-0
WfDiag.h
src/WfDiag.h
+0
-0
WfDyn.h
src/WfDyn.h
+0
-0
XCFunctional.h
src/XCFunctional.h
+0
-0
XCPotential.C
src/XCPotential.C
+0
-0
XCPotential.h
src/XCPotential.h
+0
-0
XMLGFPreprocessor.C
src/XMLGFPreprocessor.C
+0
-0
XMLGFPreprocessor.h
src/XMLGFPreprocessor.h
+0
-0
Xc.h
src/Xc.h
+0
-0
aix64_mpi.mk
src/aix64_mpi.mk
+0
-0
aix_mpi.mk
src/aix_mpi.mk
+0
-0
aix_mpi_gcc.mk
src/aix_mpi_gcc.mk
+0
-0
aix_mpip.mk
src/aix_mpip.mk
+0
-0
bgl.mk
src/bgl.mk
+0
-0
blacs.h
src/blacs.h
+0
-0
blas.h
src/blas.h
+0
-0
fpmd.mk
src/fpmd.mk
+0
-0
fpmd_sse2.mk
src/fpmd_sse2.mk
+0
-0
hbar-gcc.mk
src/hbar-gcc.mk
+0
-0
hbar-icc.mk
src/hbar-icc.mk
+0
-0
hbar2-gcc.mk
src/hbar2-gcc.mk
+0
-0
isodate.C
src/isodate.C
+0
-0
isodate.h
src/isodate.h
+0
-0
jacobi.C
src/jacobi.C
+0
-0
jacobi.h
src/jacobi.h
+0
-0
jade.C
src/jade.C
+0
-0
jade.h
src/jade.h
+0
-0
linux-pc.mk
src/linux-pc.mk
+0
-0
linux-pc_mpi.mk
src/linux-pc_mpi.mk
+0
-0
linux-pc_mpi_icc.mk
src/linux-pc_mpi_icc.mk
+0
-0
linux-pc_mpi_kcc.mk
src/linux-pc_mpi_kcc.mk
+0
-0
mcr-gcc.mk
src/mcr-gcc.mk
+0
-0
mcr.mk
src/mcr.mk
+0
-0
mcr_sse2.mk
src/mcr_sse2.mk
+0
-0
pavane.mk
src/pavane.mk
+0
-0
qb.C
src/qb.C
+0
-0
qbox_xmlns.C
src/qbox_xmlns.C
+0
-0
qbox_xmlns.h
src/qbox_xmlns.h
+0
-0
readTSC.C
src/readTSC.C
+0
-0
readTSC.h
src/readTSC.h
+0
-0
release.C
src/release.C
+0
-0
release.h
src/release.h
+0
-0
sinft.C
src/sinft.C
+0
-0
sinft.h
src/sinft.h
+0
-0
spline.C
src/spline.C
+0
-0
spline.h
src/spline.h
+0
-0
testAndersonMixer.C
src/testAndersonMixer.C
+0
-0
testBase64Transcoder.C
src/testBase64Transcoder.C
+0
-0
testBasis.C
src/testBasis.C
+0
-0
testBasisMapping.C
src/testBasisMapping.C
+0
-0
testChargeDensity.C
src/testChargeDensity.C
+0
-0
testContext.C
src/testContext.C
+0
-0
testEnergyFunctional.C
src/testEnergyFunctional.C
+0
-0
testFourierTransform.C
src/testFourierTransform.C
+0
-0
testLDAFunctional.C
src/testLDAFunctional.C
+0
-0
testMatrix.C
src/testMatrix.C
+0
-0
testSample.C
src/testSample.C
+0
-0
testSlaterDet.C
src/testSlaterDet.C
+0
-0
testSpecies.C
src/testSpecies.C
+0
-0
testUnitCell.C
src/testUnitCell.C
+0
-0
testWavefunction.C
src/testWavefunction.C
+0
-0
testXCFunctional.C
src/testXCFunctional.C
+0
-0
testXMLGFPreprocessor.C
src/testXMLGFPreprocessor.C
+0
-0
test_fftw.C
src/test_fftw.C
+0
-0
testjacobi.C
src/testjacobi.C
+0
-0
testjade.C
src/testjade.C
+0
-0
thunder.mk
src/thunder.mk
+0
-0
x8664_gcc.mk
src/x8664_gcc.mk
+0
-0
xml2xy.C
src/xml2xy.C
+0
-0
xmlSpecies.C
src/xmlSpecies.C
+0
-0
xmlget.C
src/xmlget.C
+0
-0
No files found.
src/AndersonMixer.C
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// AndersonMixer.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AndersonMixer.C,v 1.
5 2007-10-19 16:24:03
fgygi Exp $
// $Id: AndersonMixer.C,v 1.
6 2008-08-13 06:39:42
fgygi Exp $
#include "AndersonMixer.h"
#include "blas.h"
...
...
src/AndersonMixer.h
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// AndersonMixer.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AndersonMixer.h,v 1.
5 2007-10-19 16:24:03
fgygi Exp $
// $Id: AndersonMixer.h,v 1.
6 2008-08-13 06:39:42
fgygi Exp $
#ifndef ANDERSONMIXER_H
#define ANDERSONMIXER_H
...
...
src/AngleCmd.h
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// AngleCmd.h:
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AngleCmd.h,v 1.
3 2008-02-12 05:39:19
fgygi Exp $
// $Id: AngleCmd.h,v 1.
4 2008-08-13 06:39:42
fgygi Exp $
#ifndef ANGLECMD_H
#define ANGLECMD_H
...
...
src/AngleConstraint.C
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// AngleConstraint.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AngleConstraint.C,v 1.
4 2008-02-12 05:39:18
fgygi Exp $
// $Id: AngleConstraint.C,v 1.
5 2008-08-13 06:39:42
fgygi Exp $
#include "AngleConstraint.h"
#include "AtomSet.h"
...
...
src/AngleConstraint.h
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// AngleConstraint.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AngleConstraint.h,v 1.
4 2007-10-19 16:24:03
fgygi Exp $
// $Id: AngleConstraint.h,v 1.
5 2008-08-13 06:39:42
fgygi Exp $
#ifndef ANGLECONSTRAINT_H
#define ANGLECONSTRAINT_H
...
...
src/Atom.C
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// Atom.C:
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Atom.C,v 1.
3 2003-05-16 16:14:00
fgygi Exp $
// $Id: Atom.C,v 1.
4 2008-08-13 06:39:42
fgygi Exp $
#include "Atom.h"
#include <iomanip>
...
...
src/Atom.h
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// Atom.h:
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Atom.h,v 1.
4 2007-10-19 16:24:03
fgygi Exp $
// $Id: Atom.h,v 1.
5 2008-08-13 06:39:42
fgygi Exp $
#ifndef ATOM_H
#define ATOM_H
...
...
src/AtomCmd.h
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// AtomCmd.h:
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AtomCmd.h,v 1.
8 2007-10-19 16:24:03
fgygi Exp $
// $Id: AtomCmd.h,v 1.
9 2008-08-13 06:39:42
fgygi Exp $
#ifndef ATOMCMD_H
#define ATOMCMD_H
...
...
src/AtomSet.C
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// AtomSet.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AtomSet.C,v 1.2
2 2008-03-21 00:25:46
fgygi Exp $
// $Id: AtomSet.C,v 1.2
3 2008-08-13 06:39:42
fgygi Exp $
#include "AtomSet.h"
#include "Species.h"
...
...
src/AtomSet.h
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ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// AtomSet.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AtomSet.h,v 1.2
0 2008-03-21 00:26:19
fgygi Exp $
// $Id: AtomSet.h,v 1.2
1 2008-08-13 06:39:42
fgygi Exp $
#ifndef ATOMSET_H
#define ATOMSET_H
...
...
src/AtomSetHandler.C
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ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// AtomSetHandler.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AtomSetHandler.C,v 1.1
1 2008-03-05 04:04:48
fgygi Exp $
// $Id: AtomSetHandler.C,v 1.1
2 2008-08-13 06:39:42
fgygi Exp $
#if USE_XERCES
...
...
src/AtomSetHandler.h
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// AtomSetHandler.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AtomSetHandler.h,v 1.
3 2007-10-19 16:24:04
fgygi Exp $
// $Id: AtomSetHandler.h,v 1.
4 2008-08-13 06:39:42
fgygi Exp $
#ifndef ATOMSETHANDLER_H
#define ATOMSETHANDLER_H
...
...
src/AtomsDyn.h
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////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// AtomsDyn.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AtomsDyn.h,v 1.
4 2008-03-26 04:57:54
fgygi Exp $
// $Id: AtomsDyn.h,v 1.
5 2008-08-13 06:39:42
fgygi Exp $
#ifndef ATOMSDYN_H
#define ATOMSDYN_H
...
...
src/BLYPFunctional.C
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////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// BLYPFunctional.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: BLYPFunctional.C,v 1.
4 2007-10-19 16:24:04
fgygi Exp $
// $Id: BLYPFunctional.C,v 1.
5 2008-08-13 06:39:42
fgygi Exp $
#include <cmath>
#include <cassert>
...
...
src/BLYPFunctional.h
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// BLYPFunctional.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: BLYPFunctional.h,v 1.
4 2007-10-19 16:24:04
fgygi Exp $
// $Id: BLYPFunctional.h,v 1.
5 2008-08-13 06:39:42
fgygi Exp $
#ifndef BLYPFUNCTIONAL_H
#define BLYPFUNCTIONAL_H
...
...
src/BOSampleStepper.C
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ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// BOSampleStepper.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: BOSampleStepper.C,v 1.4
2 2008-06-15 20:44:58
fgygi Exp $
// $Id: BOSampleStepper.C,v 1.4
3 2008-08-13 06:39:42
fgygi Exp $
#include "BOSampleStepper.h"
#include "EnergyFunctional.h"
...
...
src/BOSampleStepper.h
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// BOSampleStepper.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: BOSampleStepper.h,v 1.
6 2007-10-19 16:24:04
fgygi Exp $
// $Id: BOSampleStepper.h,v 1.
7 2008-08-13 06:39:42
fgygi Exp $
#ifndef BOSAMPLESTEPPER_H
#define BOSAMPLESTEPPER_H
...
...
src/Base64Transcoder.C
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// Base64Transcoder.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Base64Transcoder.C,v 1.
5 2008-01-13 23:05:16
fgygi Exp $
// $Id: Base64Transcoder.C,v 1.
6 2008-08-13 06:39:42
fgygi Exp $
#include "Base64Transcoder.h"
#include <iostream>
...
...
src/Base64Transcoder.h
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// Base64Transcoder.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Base64Transcoder.h,v 1.
5 2007-10-19 16:24:04
fgygi Exp $
// $Id: Base64Transcoder.h,v 1.
6 2008-08-13 06:39:42
fgygi Exp $
#ifndef BASE64TRANSCODER_H
#define BASE64TRANSCODER_H
...
...
src/Basis.C
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// Basis.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Basis.C,v 1.2
0 2008-06-15 20:46:05
fgygi Exp $
// $Id: Basis.C,v 1.2
1 2008-08-13 06:39:42
fgygi Exp $
#include "Basis.h"
#include "Context.h"
...
...
src/Basis.h
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// Basis.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Basis.h,v 1.
9 2008-03-05 04:04:48
fgygi Exp $
// $Id: Basis.h,v 1.
10 2008-08-13 06:39:42
fgygi Exp $
#ifndef BASIS_H
#define BASIS_H
...
...
src/BasisMapping.C
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// BasisMapping.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: BasisMapping.C,v 1.
2 2007-10-19 16:24:04
fgygi Exp $
// $Id: BasisMapping.C,v 1.
3 2008-08-13 06:39:42
fgygi Exp $
#include "Basis.h"
#include "Context.h"
...
...
src/BasisMapping.h
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// BasisMapping.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: BasisMapping.h,v 1.
2 2007-10-19 16:24:04
fgygi Exp $
// $Id: BasisMapping.h,v 1.
3 2008-08-13 06:39:42
fgygi Exp $
#ifndef BASISMAPPING_H
#define BASISMAPPING_H
...
...
src/CGIonicStepper.C
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// CGIonicStepper.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: CGIonicStepper.C,v 1.
2 2008-04-06 17:46:50
fgygi Exp $
// $Id: CGIonicStepper.C,v 1.
3 2008-08-13 06:39:42
fgygi Exp $
#include "CGIonicStepper.h"
#include <cassert>
...
...
src/CGIonicStepper.h
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// CGIonicStepper.h:
//
////////////////////////////////////////////////////////////////////////////////
// $Id: CGIonicStepper.h,v 1.
2 2008-04-06 17:46:50
fgygi Exp $
// $Id: CGIonicStepper.h,v 1.
3 2008-08-13 06:39:42
fgygi Exp $
#ifndef CGIONICSTEPPER_H
#define CGIONICSTEPPER_H
...
...
src/CPSampleStepper.C
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// CPSampleStepper.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: CPSampleStepper.C,v 1.
19 2008-04-15 01:36:15
fgygi Exp $
// $Id: CPSampleStepper.C,v 1.
20 2008-08-13 06:39:42
fgygi Exp $
#include "CPSampleStepper.h"
#include "SlaterDet.h"
...
...
src/CPSampleStepper.h
View file @
ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// CPSampleStepper.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: CPSampleStepper.h,v 1.
5 2007-10-19 16:24:04
fgygi Exp $
// $Id: CPSampleStepper.h,v 1.
6 2008-08-13 06:39:42
fgygi Exp $
#ifndef CPSAMPLESTEPPER_H
#define CPSAMPLESTEPPER_H
...
...
src/Cell.h
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ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// Cell.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Cell.h,v 1.
7 2008-03-05 04:04:48
fgygi Exp $
// $Id: Cell.h,v 1.
8 2008-08-13 06:39:42
fgygi Exp $
#ifndef CELL_H
#define CELL_H
...
...
src/CellDyn.h
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ff4d6a89
////////////////////////////////////////////////////////////////////////////////
//
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
// CellDyn.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: CellDyn.h,v 1.
3 2007-10-19 16:24:04
fgygi Exp $
// $Id: CellDyn.h,v 1.