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qbox
qbox-public
Commits
87e0b1b6
Commit
87e0b1b6
authored
Jun 29, 2009
by
Francois Gygi
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rel1_48_0
git-svn-id:
http://qboxcode.org/svn/qb/trunk@706
cba15fb0-1239-40c8-b417-11db7ca47a34
parent
34b6aa08
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3 changed files
with
24 additions
and
11 deletions
+24
-11
Makefile
src/Makefile
+17
-9
notes
src/notes
+5
-0
release.C
src/release.C
+2
-2
No files found.
src/Makefile
View file @
87e0b1b6
...
...
@@ -11,7 +11,7 @@
# or <http://www.gnu.org/licenses/>.
#
#-------------------------------------------------------------------------------
# $Id: Makefile,v 1.6
1 2009-05-01 04:27:17
fgygi Exp $
# $Id: Makefile,v 1.6
2 2009-06-29 10:00:03
fgygi Exp $
#------------------------------------------------------------------------------
#
include
$(TARGET).mk
...
...
@@ -46,7 +46,7 @@ OBJECTS=qb.o AtomSet.o Atom.o Species.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
\
jade.o
PlotCmd.o
\
$(PLTOBJECTS)
CXXFLAGS
+=
-DTARGET
=
'"
$(TARGET)
"'
$(EXEC)
:
$(OBJECTS)
...
...
@@ -436,6 +436,14 @@ Nrowmax.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
Nrowmax.o
:
ConstraintSet.h Wavefunction.h SharedFilePtr.h Control.h
PBEFunctional.o
:
PBEFunctional.h XCFunctional.h
PBEFunctional.o
:
XCFunctional.h
PlotCmd.o
:
PlotCmd.h UserInterface.h Sample.h AtomSet.h Context.h Atom.h
PlotCmd.o
:
D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
PlotCmd.o
:
SharedFilePtr.h Control.h isodate.h release.h SampleReader.h
PlotCmd.o
:
Basis.h FourierTransform.h Timer.h SlaterDet.h Matrix.h Species.h
PlotCmd.o
:
ChargeDensity.h atomic_properties.h
PlotCmd.o
:
UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
PlotCmd.o
:
UnitCell.h ConstraintSet.h Wavefunction.h SharedFilePtr.h
PlotCmd.o
:
Control.h
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
...
...
@@ -467,13 +475,13 @@ qb.o: AtomSet.h Atom.h D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
qb.o
:
SharedFilePtr.h Control.h Timer.h AngleCmd.h AtomCmd.h ComputeMLWFCmd.h
qb.o
:
MLWFTransform.h BasisMapping.h ConstraintCmd.h DistanceCmd.h
qb.o
:
FoldInWsCmd.h HelpCmd.h KpointCmd.h ListAtomsCmd.h ListSpeciesCmd.h
qb.o
:
LoadCmd.h MoveCmd.h P
rintCmd.h QuitCmd.h RandomizeWfCmd.h ResetVcm
Cmd.h
qb.o
:
R
unCmd.h SaveCmd.h SetCmd.h SpeciesCmd.h StatusCmd.h Strain
Cmd.h
qb.o
:
TorsionCmd.h AtomsDyn.h Cell.h CellDyn.h SlaterDet.h Basis.h Matrix
.h
qb.o
:
CellLock.h CellMass.h ChargeMixCoeff.h ChargeMixNdim.h ChargeMixRcut
.h
qb.o
:
Debug.h Ecut.h Ecutprec.h Ecuts.h Emass.h ExtStress.h FermiTemp.h Dt
.h
qb.o
:
Nempty.h NetCharge.h Nrowmax.h RefCell.h Stress.h Thermostat.h ThTemp
.h
qb.o
:
ThTime.h ThWidth.h WfDiag.h WfDyn.h Xc.h
qb.o
:
LoadCmd.h MoveCmd.h P
lotCmd.h PrintCmd.h QuitCmd.h RandomizeWf
Cmd.h
qb.o
:
R
esetVcmCmd.h RunCmd.h SaveCmd.h SetCmd.h SpeciesCmd.h Status
Cmd.h
qb.o
:
StrainCmd.h TorsionCmd.h AtomsDyn.h Cell.h CellDyn.h SlaterDet
.h
qb.o
:
Basis.h Matrix.h CellLock.h CellMass.h ChargeMixCoeff.h ChargeMixNdim
.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
:
Th
ermostat.h ThTemp.h Th
Time.h ThWidth.h WfDiag.h 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 SharedFilePtr.h
...
...
src/notes
View file @
87e0b1b6
To do:
Fix the ndim>0 Anderson charge mixing to avoid singular systems
--------------------------------------------------------------------------------
rel1_48_0
PlotCmd.[Ch]: added plot command. Generates cube format or xyz
{LDA,PBE,BLYP}Functional: modified API for compat. with future implem. of PBE0
SlaterDet.C: added timing ifdefs in gram ortho.
--------------------------------------------------------------------------------
rel1_47_1
Added a virtual member function in Constraint that returns the number of DOFs to
be subtracted due to that constraint. That number is 1 for all constraints,
...
...
src/release.C
View file @
87e0b1b6
...
...
@@ -15,10 +15,10 @@
// release.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: release.C,v 1.7
1 2009-05-15 04:42:53
fgygi Exp $
// $Id: release.C,v 1.7
2 2009-06-29 10:00:19
fgygi Exp $
#include "release.h"
std
::
string
release
(
void
)
{
return
std
::
string
(
"1.4
7.1
"
);
return
std
::
string
(
"1.4
8.0
"
);
}
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