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qbox
qbox-public
Commits
5055f213
Commit
5055f213
authored
May 01, 2009
by
Francois Gygi
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rel1_47_0
git-svn-id:
http://qboxcode.org/svn/qb/trunk@694
cba15fb0-1239-40c8-b417-11db7ca47a34
parent
33662f63
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3 changed files
with
28 additions
and
10 deletions
+28
-10
Makefile
src/Makefile
+18
-8
notes
src/notes
+8
-0
release.C
src/release.C
+2
-2
No files found.
src/Makefile
View file @
5055f213
...
...
@@ -11,7 +11,7 @@
# or <http://www.gnu.org/licenses/>.
#
#-------------------------------------------------------------------------------
# $Id: Makefile,v 1.6
0 2009-03-08 01:16:33
fgygi Exp $
# $Id: Makefile,v 1.6
1 2009-05-01 04:27:17
fgygi Exp $
#------------------------------------------------------------------------------
#
include
$(TARGET).mk
...
...
@@ -38,11 +38,12 @@ OBJECTS=qb.o AtomSet.o Atom.o Species.o \
CPSampleStepper.o BOSampleStepper.o
\
SDWavefunctionStepper.o
\
MDWavefunctionStepper.o SDIonicStepper.o MDIonicStepper.o
\
BMDIonicStepper.o
\
PSDWavefunctionStepper.o PSDAWavefunctionStepper.o
\
SDCellStepper.o ConfinementPotential.o Preconditioner.o
\
release.o qbox_xmlns.o isodate.o
\
AndersonMixer.o SDAIonicStepper.o CGIonicStepper.o
\
ConstraintSet.o Constraint.o DistanceConstraint.o
\
ConstraintSet.o Constraint.o
PositionConstraint.o
DistanceConstraint.o
\
AngleConstraint.o TorsionConstraint.o jacobi.o
\
SampleWriter.o ComputeMLWFCmd.o BasisMapping.o MLWFTransform.o
\
jade.o
\
...
...
@@ -252,6 +253,12 @@ bisection_save.o: SampleReader.h SampleWriter.h Basis.h FourierTransform.h
bisection_save.o
:
Timer.h SlaterDet.h Matrix.h isodate.h jade.h
BLYPFunctional.o
:
BLYPFunctional.h XCFunctional.h
BLYPFunctional.o
:
XCFunctional.h
BMDIonicStepper.o
:
BMDIonicStepper.h IonicStepper.h Sample.h AtomSet.h
BMDIonicStepper.o
:
Context.h Atom.h D3vector.h UnitCell.h ConstraintSet.h
BMDIonicStepper.o
:
Wavefunction.h SharedFilePtr.h Control.h Species.h
BMDIonicStepper.o
:
IonicStepper.h Sample.h AtomSet.h Context.h Atom.h
BMDIonicStepper.o
:
D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
BMDIonicStepper.o
:
SharedFilePtr.h Control.h Species.h
BOSampleStepper.o
:
BOSampleStepper.h SampleStepper.h Timer.h
BOSampleStepper.o
:
EnergyFunctional.h ChargeDensity.h Context.h
BOSampleStepper.o
:
StructureFactor.h Sample.h AtomSet.h Atom.h D3vector.h
...
...
@@ -261,9 +268,9 @@ BOSampleStepper.o: WavefunctionStepper.h SDWavefunctionStepper.h
BOSampleStepper.o
:
PSDWavefunctionStepper.h PSDAWavefunctionStepper.h
BOSampleStepper.o
:
SDIonicStepper.h IonicStepper.h Species.h
BOSampleStepper.o
:
SDAIonicStepper.h LineMinimizer.h CGIonicStepper.h
BOSampleStepper.o
:
MDIonicStepper.h
SDCellStepper.h
CellStepper.h
BOSampleStepper.o
:
Preconditioner.h AndersonMixer.h MLWFTransform
.h
BOSampleStepper.o
:
BasisMapping.h
BOSampleStepper.o
:
MDIonicStepper.h
BMDIonicStepper.h SD
CellStepper.h
BOSampleStepper.o
:
CellStepper.h Preconditioner.h AndersonMixer
.h
BOSampleStepper.o
:
MLWFTransform.h
BasisMapping.h
BOSampleStepper.o
:
SampleStepper.h Timer.h EnergyFunctional.h ChargeDensity.h
BOSampleStepper.o
:
Context.h StructureFactor.h Sample.h AtomSet.h Atom.h
BOSampleStepper.o
:
D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
...
...
@@ -309,9 +316,9 @@ Constraint.o: Constraint.h
ConstraintCmd.o
:
UserInterface.h Sample.h AtomSet.h Context.h Atom.h
ConstraintCmd.o
:
D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
ConstraintCmd.o
:
SharedFilePtr.h Control.h
ConstraintSet.o
:
ConstraintSet.h
Distance
Constraint.h Constraint.h
ConstraintSet.o
:
AngleConstraint.h D3vector.h TorsionConstraint.h Atom
.h
ConstraintSet.o
:
AtomSet.h Context.h UnitCell.h
ConstraintSet.o
:
ConstraintSet.h
Position
Constraint.h Constraint.h
ConstraintSet.o
:
DistanceConstraint.h AngleConstraint.h D3vector
.h
ConstraintSet.o
:
TorsionConstraint.h Atom.h
AtomSet.h Context.h UnitCell.h
Context.o
:
Context.h
CPSampleStepper.o
:
CPSampleStepper.h SampleStepper.h Timer.h
CPSampleStepper.o
:
EnergyFunctional.h ChargeDensity.h Context.h
...
...
@@ -433,6 +440,9 @@ plotSample.o: Context.h Sample.h AtomSet.h Atom.h D3vector.h UnitCell.h
plotSample.o
:
ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
plotSample.o
:
SampleReader.h Basis.h FourierTransform.h Timer.h SlaterDet.h
plotSample.o
:
Matrix.h Species.h ChargeDensity.h atomic_properties.h
PositionConstraint.o
:
PositionConstraint.h Constraint.h AtomSet.h Context.h
PositionConstraint.o
:
Atom.h D3vector.h UnitCell.h Species.h
PositionConstraint.o
:
Constraint.h
Preconditioner.o
:
Preconditioner.h EnergyFunctional.h ChargeDensity.h Timer.h
Preconditioner.o
:
Context.h StructureFactor.h Sample.h AtomSet.h Atom.h
Preconditioner.o
:
D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
...
...
src/notes
View file @
5055f213
--------------------------------------------------------------------------------
rel1_47_0
Add BMDIonicStepper class.
ConstraintCmd.h ConstraintSet.C: Added PositionConstraint class to lock atoms.
Species.C: modified calculation of ndft to ensure rmax>40 a.u.
This corrects the problem that ndft would depend on the number of mesh points
given in the species file.
WavefunctionHandler.C: fix XMLString::release() call for Xerces 3.0.1
--------------------------------------------------------------------------------
rel1_46_0
AndersonMixer.C, BOSampleStepper.C: Implemented multidimensional Anderson
acceleration of charge mixing.
...
...
src/release.C
View file @
5055f213
...
...
@@ -15,10 +15,10 @@
// release.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: release.C,v 1.
69 2009-03-08 01:16:33
fgygi Exp $
// $Id: release.C,v 1.
70 2009-05-01 04:27:17
fgygi Exp $
#include "release.h"
std
::
string
release
(
void
)
{
return
std
::
string
(
"1.4
6
.0"
);
return
std
::
string
(
"1.4
7
.0"
);
}
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