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qbox
qbox-public
Commits
0094d3ec
Commit
0094d3ec
authored
Nov 11, 2017
by
mahe
Browse files
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Merge remote-tracking branch 'origin/develop' into vext
parents
e51d2ffd
f030ffc0
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155 changed files
with
168 additions
and
220 deletions
+168
-220
AngleConstraint.C
src/AngleConstraint.C
+1
-2
AngleConstraint.h
src/AngleConstraint.h
+1
-2
Atom.C
src/Atom.C
+0
-1
Atom.h
src/Atom.h
+0
-1
AtomCmd.h
src/AtomCmd.h
+0
-1
AtomSetHandler.h
src/AtomSetHandler.h
+0
-1
AtomicExtForce.C
src/AtomicExtForce.C
+1
-2
AtomicExtForce.h
src/AtomicExtForce.h
+1
-2
AtomsDyn.h
src/AtomsDyn.h
+0
-1
BOSampleStepper.C
src/BOSampleStepper.C
+8
-7
Base64Transcoder.h
src/Base64Transcoder.h
+0
-1
Basis.h
src/Basis.h
+1
-1
BasisMapping.C
src/BasisMapping.C
+1
-1
BasisMapping.h
src/BasisMapping.h
+1
-1
Bisection.C
src/Bisection.C
+4
-4
BisectionCmd.h
src/BisectionCmd.h
+2
-2
CPSampleStepper.C
src/CPSampleStepper.C
+8
-7
CPSampleStepper.h
src/CPSampleStepper.h
+0
-1
Cell.h
src/Cell.h
+0
-1
CellLock.h
src/CellLock.h
+0
-1
CellMass.h
src/CellMass.h
+0
-1
ChargeDensity.C
src/ChargeDensity.C
+4
-4
ChargeMixCoeff.h
src/ChargeMixCoeff.h
+0
-1
ChargeMixNdim.h
src/ChargeMixNdim.h
+0
-1
ChargeMixRcut.h
src/ChargeMixRcut.h
+0
-1
ComputeMLWFCmd.h
src/ComputeMLWFCmd.h
+0
-1
ConfinementPotential.C
src/ConfinementPotential.C
+0
-1
ConfinementPotential.h
src/ConfinementPotential.h
+0
-1
Constraint.C
src/Constraint.C
+1
-2
Constraint.h
src/Constraint.h
+1
-2
ConstraintCmd.h
src/ConstraintCmd.h
+0
-1
ConstraintSet.h
src/ConstraintSet.h
+0
-1
Debug.h
src/Debug.h
+0
-1
DistanceConstraint.C
src/DistanceConstraint.C
+1
-2
DistanceConstraint.h
src/DistanceConstraint.h
+1
-2
Dt.h
src/Dt.h
+0
-1
Ecut.h
src/Ecut.h
+0
-1
Ecutprec.h
src/Ecutprec.h
+0
-1
Ecuts.h
src/Ecuts.h
+0
-1
ElectricEnthalpy.C
src/ElectricEnthalpy.C
+4
-4
Emass.h
src/Emass.h
+0
-1
EnergyFunctional.C
src/EnergyFunctional.C
+4
-4
ExchangeOperator.C
src/ExchangeOperator.C
+1
-1
ExtForce.C
src/ExtForce.C
+1
-2
ExtForce.h
src/ExtForce.h
+1
-2
ExtForceCmd.h
src/ExtForceCmd.h
+0
-1
ExtForceSet.C
src/ExtForceSet.C
+0
-1
ExtForceSet.h
src/ExtForceSet.h
+0
-1
ExtStress.h
src/ExtStress.h
+0
-1
FermiTemp.h
src/FermiTemp.h
+0
-1
FoldInWsCmd.h
src/FoldInWsCmd.h
+0
-1
FourierTransform.C
src/FourierTransform.C
+94
-68
GlobalExtForce.C
src/GlobalExtForce.C
+1
-2
GlobalExtForce.h
src/GlobalExtForce.h
+1
-2
HelpCmd.h
src/HelpCmd.h
+0
-1
KpointCmd.h
src/KpointCmd.h
+0
-1
LDAFunctional.C
src/LDAFunctional.C
+0
-1
LDAFunctional.h
src/LDAFunctional.h
+0
-1
ListAtomsCmd.h
src/ListAtomsCmd.h
+0
-1
ListSpeciesCmd.h
src/ListSpeciesCmd.h
+0
-1
LoadCmd.C
src/LoadCmd.C
+0
-1
LoadCmd.h
src/LoadCmd.h
+0
-1
MDIonicStepper.h
src/MDIonicStepper.h
+0
-1
MDWavefunctionStepper.C
src/MDWavefunctionStepper.C
+0
-1
MDWavefunctionStepper.h
src/MDWavefunctionStepper.h
+0
-1
Makefile
src/Makefile
+2
-1
NameOf.h
src/NameOf.h
+0
-1
Nempty.h
src/Nempty.h
+0
-1
NetCharge.h
src/NetCharge.h
+0
-1
NonLocalPotential.C
src/NonLocalPotential.C
+4
-4
NonLocalPotential.h
src/NonLocalPotential.h
+0
-1
Nrowmax.h
src/Nrowmax.h
+0
-1
PBEFunctional.h
src/PBEFunctional.h
+0
-1
PairExtForce.C
src/PairExtForce.C
+1
-2
PairExtForce.h
src/PairExtForce.h
+1
-2
PositionConstraint.C
src/PositionConstraint.C
+1
-2
PositionConstraint.h
src/PositionConstraint.h
+1
-2
Preconditioner.C
src/Preconditioner.C
+1
-1
PrintCmd.h
src/PrintCmd.h
+0
-1
QuitCmd.h
src/QuitCmd.h
+0
-1
RandomizeWfCmd.h
src/RandomizeWfCmd.h
+0
-1
RefCell.h
src/RefCell.h
+0
-1
RescaleVCmd.h
src/RescaleVCmd.h
+0
-1
ResetVcmCmd.h
src/ResetVcmCmd.h
+0
-1
RunCmd.h
src/RunCmd.h
+0
-1
SDAIonicStepper.h
src/SDAIonicStepper.h
+0
-1
SDIonicStepper.h
src/SDIonicStepper.h
+0
-1
SDWavefunctionStepper.C
src/SDWavefunctionStepper.C
+0
-1
SDWavefunctionStepper.h
src/SDWavefunctionStepper.h
+0
-1
SampleHandler.h
src/SampleHandler.h
+0
-1
SampleReader.h
src/SampleReader.h
+0
-1
SampleStepper.C
src/SampleStepper.C
+4
-5
SampleStepper.h
src/SampleStepper.h
+2
-0
SampleWriter.h
src/SampleWriter.h
+0
-1
SaveCmd.C
src/SaveCmd.C
+0
-1
SaveCmd.h
src/SaveCmd.h
+0
-1
SetCmd.h
src/SetCmd.h
+0
-1
SharedFilePtr.h
src/SharedFilePtr.h
+0
-1
SlaterDet.C
src/SlaterDet.C
+7
-7
SpeciesCmd.h
src/SpeciesCmd.h
+0
-1
StatusCmd.h
src/StatusCmd.h
+0
-0
StrainCmd.h
src/StrainCmd.h
+0
-0
Stress.h
src/Stress.h
+0
-0
StructureFactor.h
src/StructureFactor.h
+0
-0
StructureHandler.h
src/StructureHandler.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
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
Wavefunction.C
src/Wavefunction.C
+0
-0
WavefunctionStepper.h
src/WavefunctionStepper.h
+0
-0
WfDiag.h
src/WfDiag.h
+0
-0
WfDyn.h
src/WfDyn.h
+0
-0
blas.h
src/blas.h
+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.h
src/jade.h
+0
-0
notes
src/notes
+0
-0
qbox_xmlns.C
src/qbox_xmlns.C
+0
-0
qbox_xmlns.h
src/qbox_xmlns.h
+0
-0
release.h
src/release.h
+0
-0
sinft.h
src/sinft.h
+0
-0
spline.C
src/spline.C
+0
-0
spline.h
src/spline.h
+0
-0
testBasisMapping.C
src/testBasisMapping.C
+0
-0
testContext.C
src/testContext.C
+0
-0
testEnergyFunctional.C
src/testEnergyFunctional.C
+0
-0
testMatrix.C
src/testMatrix.C
+0
-0
testSlaterDet.C
src/testSlaterDet.C
+0
-0
testUnitCell.C
src/testUnitCell.C
+0
-0
testWavefunction.C
src/testWavefunction.C
+0
-0
testXMLGFPreprocessor.C
src/testXMLGFPreprocessor.C
+0
-0
testjacobi.C
src/testjacobi.C
+0
-0
uuid_str.C
src/uuid_str.C
+0
-0
uuid_str.h
src/uuid_str.h
+0
-0
C_HSCV_PBE-1.0.xml
test/potentials/C_HSCV_PBE-1.0.xml
+0
-0
kpgen.C
util/kpgen/kpgen.C
+0
-0
C_HSCV_PBE-1.0.xml
util/qbdriver/C_HSCV_PBE-1.0.xml
+0
-0
H_HSCV_PBE-1.0.xml
util/qbdriver/H_HSCV_PBE-1.0.xml
+0
-0
init.i
util/qbdriver/init.i
+0
-0
runtwin.sh
util/qbdriver/runtwin.sh
+0
-0
testlock.C
util/qbdriver/testlock.C
+0
-0
testreassign.C
util/qbdriver/testreassign.C
+0
-0
twin.C
util/qbdriver/twin.C
+0
-0
qbox_eig.py
util/qbox_eig.py
+0
-0
qbox_torsion.py
util/qbox_torsion.py
+0
-0
xyz2qbox.py
util/xyz2qbox.py
+0
-0
No files found.
src/AngleConstraint.C
View file @
0094d3ec
...
...
@@ -12,10 +12,9 @@
//
////////////////////////////////////////////////////////////////////////////////
//
//
AngleConstraint.C
// AngleConstraint.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AngleConstraint.C,v 1.6 2008-09-08 15:56:17 fgygi Exp $
#include "AngleConstraint.h"
#include "AtomSet.h"
...
...
src/AngleConstraint.h
View file @
0094d3ec
...
...
@@ -12,10 +12,9 @@
//
////////////////////////////////////////////////////////////////////////////////
//
//
AngleConstraint.h
// AngleConstraint.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AngleConstraint.h,v 1.8 2009-05-15 04:38:48 fgygi Exp $
#ifndef ANGLECONSTRAINT_H
#define ANGLECONSTRAINT_H
...
...
src/Atom.C
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// Atom.C:
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Atom.C,v 1.5 2008-09-08 15:56:17 fgygi Exp $
#include "Atom.h"
#include <iomanip>
...
...
src/Atom.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// Atom.h:
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Atom.h,v 1.6 2008-09-08 15:56:17 fgygi Exp $
#ifndef ATOM_H
#define ATOM_H
...
...
src/AtomCmd.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// AtomCmd.h:
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AtomCmd.h,v 1.11 2009-08-14 17:06:43 fgygi Exp $
#ifndef ATOMCMD_H
#define ATOMCMD_H
...
...
src/AtomSetHandler.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// AtomSetHandler.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AtomSetHandler.h,v 1.5 2008-09-08 15:56:18 fgygi Exp $
#ifndef ATOMSETHANDLER_H
#define ATOMSETHANDLER_H
...
...
src/AtomicExtForce.C
View file @
0094d3ec
...
...
@@ -12,10 +12,9 @@
//
////////////////////////////////////////////////////////////////////////////////
//
//
AtomicExtForce.C
// AtomicExtForce.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AtomicExtForce.C,v 1.1 2010-02-20 23:13:02 fgygi Exp $
#include "AtomicExtForce.h"
#include "AtomSet.h"
...
...
src/AtomicExtForce.h
View file @
0094d3ec
...
...
@@ -12,10 +12,9 @@
//
////////////////////////////////////////////////////////////////////////////////
//
//
AtomicExtForce.h
// AtomicExtForce.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AtomicExtForce.h,v 1.1 2010-02-20 23:13:02 fgygi Exp $
#ifndef ATOMICEXTFORCE_H
#define ATOMICEXTFORCE_H
...
...
src/AtomsDyn.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// AtomsDyn.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: AtomsDyn.h,v 1.7 2009-04-30 22:22:23 fgygi Exp $
#ifndef ATOMSDYN_H
#define ATOMSDYN_H
...
...
src/BOSampleStepper.C
View file @
0094d3ec
...
...
@@ -60,10 +60,10 @@ BOSampleStepper::~BOSampleStepper()
s_
.
ctxt_
.
dmax
(
1
,
1
,
&
tmax
,
1
);
if
(
s_
.
ctxt_
.
myproc
()
==
0
)
{
cout
<<
"<timing name=
\"
"
<<
setw
(
15
)
<<
(
*
i
).
first
<<
"
\"
"
<<
" min=
\"
"
<<
setprecision
(
3
)
<<
setw
(
9
)
<<
tmin
<<
"
\"
"
<<
" max=
\"
"
<<
setprecision
(
3
)
<<
setw
(
9
)
<<
tmax
<<
"
\"
/>"
string
s
=
"name=
\"
"
+
(
*
i
).
first
+
"
\"
"
;
cout
<<
"<timing "
<<
left
<<
setw
(
22
)
<<
s
<<
" min=
\"
"
<<
setprecision
(
3
)
<<
tmin
<<
"
\"
"
<<
" max=
\"
"
<<
setprecision
(
3
)
<<
tmax
<<
"
\"
/>"
<<
endl
;
}
}
...
...
@@ -1209,9 +1209,10 @@ void BOSampleStepper::step(int niter)
s_
.
ctxt_
.
dmax
(
1
,
1
,
&
tmax
,
1
);
if
(
onpe0
)
{
cout
<<
" <timing name=
\"
iteration
\"
"
<<
" min=
\"
"
<<
setprecision
(
3
)
<<
setw
(
9
)
<<
tmin
<<
"
\"
"
<<
" max=
\"
"
<<
setprecision
(
3
)
<<
setw
(
9
)
<<
tmax
<<
"
\"
/>"
string
s
=
"name=
\"
iteration
\"
"
;
cout
<<
"<timing "
<<
left
<<
setw
(
22
)
<<
s
<<
" min=
\"
"
<<
setprecision
(
3
)
<<
tmin
<<
"
\"
"
<<
" max=
\"
"
<<
setprecision
(
3
)
<<
tmax
<<
"
\"
/>"
<<
endl
;
cout
<<
"</iteration>"
<<
endl
;
}
...
...
src/Base64Transcoder.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// Base64Transcoder.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Base64Transcoder.h,v 1.7 2008-09-08 15:56:18 fgygi Exp $
#ifndef BASE64TRANSCODER_H
#define BASE64TRANSCODER_H
...
...
src/Basis.h
View file @
0094d3ec
...
...
@@ -12,7 +12,7 @@
//
////////////////////////////////////////////////////////////////////////////////
//
//
Basis.h
// Basis.h
//
////////////////////////////////////////////////////////////////////////////////
...
...
src/BasisMapping.C
View file @
0094d3ec
...
...
@@ -12,7 +12,7 @@
//
////////////////////////////////////////////////////////////////////////////////
//
//
BasisMapping.C
// BasisMapping.C
//
////////////////////////////////////////////////////////////////////////////////
...
...
src/BasisMapping.h
View file @
0094d3ec
...
...
@@ -12,7 +12,7 @@
//
////////////////////////////////////////////////////////////////////////////////
//
//
BasisMapping.h
// BasisMapping.h
//
////////////////////////////////////////////////////////////////////////////////
...
...
src/Bisection.C
View file @
0094d3ec
...
...
@@ -434,10 +434,10 @@ void Bisection::compute_transform(const SlaterDet& sd, int maxsweep, double tol)
ctxt_
.
dmax
(
1
,
1
,
&
tmax
,
1
);
if
(
ctxt_
.
myproc
()
==
0
)
{
cout
<<
"<timing name=
\"
"
<<
setw
(
15
)
<<
(
*
i
).
first
<<
"
\"
"
<<
" min=
\"
"
<<
setprecision
(
3
)
<<
setw
(
9
)
<<
tmin
<<
"
\"
"
<<
" max=
\"
"
<<
setprecision
(
3
)
<<
setw
(
9
)
<<
tmax
<<
"
\"
/>"
string
s
=
"name=
\"
"
+
(
*
i
).
first
+
"
\"
"
;
cout
<<
"<timing "
<<
left
<<
setw
(
22
)
<<
s
<<
" min=
\"
"
<<
setprecision
(
3
)
<<
tmin
<<
"
\"
"
<<
" max=
\"
"
<<
setprecision
(
3
)
<<
tmax
<<
"
\"
/>"
<<
endl
;
}
}
...
...
src/BisectionCmd.h
View file @
0094d3ec
...
...
@@ -83,8 +83,8 @@ class BisectionCmd : public Cmd
{
cout
<<
" BisectionCmd: lx="
<<
nLevels
[
0
]
<<
" ly="
<<
nLevels
[
1
]
<<
" lz="
<<
nLevels
[
2
]
<<
" threshold="
<<
epsilon
<<
endl
;
<<
" lz="
<<
nLevels
[
2
]
<<
" threshold="
<<
epsilon
<<
endl
;
// print localization vectors and overlaps
int
sum
=
0
;
...
...
src/CPSampleStepper.C
View file @
0094d3ec
...
...
@@ -69,10 +69,10 @@ CPSampleStepper::~CPSampleStepper(void)
s_
.
ctxt_
.
dmax
(
1
,
1
,
&
tmax
,
1
);
if
(
s_
.
ctxt_
.
myproc
()
==
0
)
{
cout
<<
"<timing name=
\"
"
<<
setw
(
15
)
<<
(
*
i
).
first
<<
"
\"
"
<<
" min=
\"
"
<<
setprecision
(
3
)
<<
setw
(
9
)
<<
tmin
<<
"
\"
"
<<
" max=
\"
"
<<
setprecision
(
3
)
<<
setw
(
9
)
<<
tmax
<<
"
\"
/>"
string
s
=
"name=
\"
"
+
(
*
i
).
first
+
"
\"
"
;
cout
<<
"<timing "
<<
left
<<
setw
(
22
)
<<
s
<<
" min=
\"
"
<<
setprecision
(
3
)
<<
tmin
<<
"
\"
"
<<
" max=
\"
"
<<
setprecision
(
3
)
<<
tmax
<<
"
\"
/>"
<<
endl
;
}
}
...
...
@@ -268,9 +268,10 @@ void CPSampleStepper::step(int niter)
s_
.
ctxt_
.
dmax
(
1
,
1
,
&
tmax
,
1
);
if
(
s_
.
ctxt_
.
myproc
()
==
0
)
{
cout
<<
" <timing name=
\"
iteration
\"
"
<<
" min=
\"
"
<<
setprecision
(
3
)
<<
setw
(
9
)
<<
tmin
<<
"
\"
"
<<
" max=
\"
"
<<
setprecision
(
3
)
<<
setw
(
9
)
<<
tmax
<<
"
\"
/>"
string
s
=
"name=
\"
iteration
\"
"
;
cout
<<
"<timing "
<<
left
<<
setw
(
22
)
<<
s
<<
" min=
\"
"
<<
setprecision
(
3
)
<<
tmin
<<
"
\"
"
<<
" max=
\"
"
<<
setprecision
(
3
)
<<
tmax
<<
"
\"
/>"
<<
endl
;
}
if
(
compute_forces
)
...
...
src/CPSampleStepper.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// CPSampleStepper.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: CPSampleStepper.h,v 1.7 2008-09-08 15:56:18 fgygi Exp $
#ifndef CPSAMPLESTEPPER_H
#define CPSAMPLESTEPPER_H
...
...
src/Cell.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// Cell.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Cell.h,v 1.9 2008-09-08 15:56:18 fgygi Exp $
#ifndef CELL_H
#define CELL_H
...
...
src/CellLock.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// CellLock.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: CellLock.h,v 1.6 2008-09-08 15:56:18 fgygi Exp $
#ifndef CELLLOCK_H
#define CELLLOCK_H
...
...
src/CellMass.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// CellMass.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: CellMass.h,v 1.4 2008-09-08 15:56:18 fgygi Exp $
#ifndef CELLMASS_H
#define CELLMASS_H
...
...
src/ChargeDensity.C
View file @
0094d3ec
...
...
@@ -109,10 +109,10 @@ ChargeDensity::~ChargeDensity(void)
ctxt_
.
dmax
(
1
,
1
,
&
tmax
,
1
);
if
(
ctxt_
.
myproc
()
==
0
)
{
cout
<<
"<timing name=
\"
"
<<
setw
(
15
)
<<
(
*
i
).
first
<<
"
\"
"
<<
" min=
\"
"
<<
setprecision
(
3
)
<<
setw
(
9
)
<<
tmin
<<
"
\"
"
<<
" max=
\"
"
<<
setprecision
(
3
)
<<
setw
(
9
)
<<
tmax
<<
"
\"
/>"
string
s
=
"name=
\"
"
+
(
*
i
).
first
+
"
\"
"
;
cout
<<
"<timing "
<<
left
<<
setw
(
22
)
<<
s
<<
" min=
\"
"
<<
setprecision
(
3
)
<<
tmin
<<
"
\"
"
<<
" max=
\"
"
<<
setprecision
(
3
)
<<
tmax
<<
"
\"
/>"
<<
endl
;
}
}
...
...
src/ChargeMixCoeff.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// ChargeMixCoeff.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: ChargeMixCoeff.h,v 1.6 2008-09-08 15:56:18 fgygi Exp $
#ifndef CHARGEMIXCOEFF_H
#define CHARGEMIXCOEFF_H
...
...
src/ChargeMixNdim.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// ChargeMixNdim.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: ChargeMixNdim.h,v 1.1 2009-03-08 01:09:58 fgygi Exp $
#ifndef CHARGEMIXNDIM_H
#define CHARGEMIXNDIM_H
...
...
src/ChargeMixRcut.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// ChargeMixRcut.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: ChargeMixRcut.h,v 1.4 2008-09-08 15:56:18 fgygi Exp $
#ifndef CHARGEMIXRCUT_H
#define CHARGEMIXRCUT_H
...
...
src/ComputeMLWFCmd.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// ComputeMLWFCmd.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: ComputeMLWFCmd.h,v 1.5 2008-11-14 22:11:30 fgygi Exp $
#ifndef COMPUTEMLWFCMD_H
#define COMPUTEMLWFCMD_H
...
...
src/ConfinementPotential.C
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// ConfinementPotential.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: ConfinementPotential.C,v 1.4 2008-09-08 15:56:18 fgygi Exp $
#include "ConfinementPotential.h"
#include "Basis.h"
...
...
src/ConfinementPotential.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// ConfinementPotential.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: ConfinementPotential.h,v 1.7 2008-09-08 15:56:18 fgygi Exp $
#ifndef CONFINEMENTPOTENTIAL_H
#define CONFINEMENTPOTENTIAL_H
...
...
src/Constraint.C
View file @
0094d3ec
...
...
@@ -12,10 +12,9 @@
//
////////////////////////////////////////////////////////////////////////////////
//
//
Constraint.C
// Constraint.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Constraint.C,v 1.4 2008-09-08 15:56:18 fgygi Exp $
#include "Constraint.h"
#include <iostream>
...
...
src/Constraint.h
View file @
0094d3ec
...
...
@@ -12,10 +12,9 @@
//
////////////////////////////////////////////////////////////////////////////////
//
//
Constraint.h
// Constraint.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Constraint.h,v 1.8 2009-05-15 04:38:48 fgygi Exp $
#ifndef CONSTRAINT_H
#define CONSTRAINT_H
...
...
src/ConstraintCmd.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// ConstraintCmd.h:
//
////////////////////////////////////////////////////////////////////////////////
// $Id: ConstraintCmd.h,v 1.6 2009-04-30 22:24:08 fgygi Exp $
#ifndef CONSTRAINTCMD_H
#define CONSTRAINTCMD_H
...
...
src/ConstraintSet.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// ConstraintSet.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: ConstraintSet.h,v 1.10 2010-02-20 23:13:02 fgygi Exp $
#ifndef CONSTRAINTSET_H
#define CONSTRAINTSET_H
...
...
src/Debug.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// Debug.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Debug.h,v 1.5 2008-09-08 15:56:18 fgygi Exp $
#ifndef DEBUG_H
#define DEBUG_H
...
...
src/DistanceConstraint.C
View file @
0094d3ec
...
...
@@ -12,10 +12,9 @@
//
////////////////////////////////////////////////////////////////////////////////
//
//
DistanceConstraint.C
// DistanceConstraint.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: DistanceConstraint.C,v 1.6 2008-09-08 15:56:18 fgygi Exp $
#include "DistanceConstraint.h"
#include "AtomSet.h"
...
...
src/DistanceConstraint.h
View file @
0094d3ec
...
...
@@ -12,10 +12,9 @@
//
////////////////////////////////////////////////////////////////////////////////
//
//
DistanceConstraint.h
// DistanceConstraint.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: DistanceConstraint.h,v 1.8 2009-05-15 04:38:48 fgygi Exp $
#ifndef DISTANCECONSTRAINT_H
#define DISTANCECONSTRAINT_H
...
...
src/Dt.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// Dt.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Dt.h,v 1.5 2008-09-08 15:56:18 fgygi Exp $
#ifndef DT_H
#define DT_H
...
...
src/Ecut.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// Ecut.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Ecut.h,v 1.8 2008-09-08 15:56:18 fgygi Exp $
#ifndef ECUT_H
#define ECUT_H
...
...
src/Ecutprec.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// Ecutprec.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Ecutprec.h,v 1.4 2008-09-08 15:56:18 fgygi Exp $
#ifndef ECUTPREC_H
#define ECUTPREC_H
...
...
src/Ecuts.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// Ecuts.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Ecuts.h,v 1.4 2008-09-08 15:56:18 fgygi Exp $
#ifndef ECUTS_H
#define ECUTS_H
...
...
src/ElectricEnthalpy.C
View file @
0094d3ec
...
...
@@ -162,10 +162,10 @@ ElectricEnthalpy::~ElectricEnthalpy(void)
s_
.
ctxt_
.
dmax
(
1
,
1
,
&
tmax
,
1
);
if
(
pol_type_
!=
off
&&
s_
.
ctxt_
.
myproc
()
==
0
)
{
cout
<<
"<timing name=
\"
"
<<
setw
(
15
)
<<
(
*
i
).
first
<<
"
\"
"
<<
" min=
\"
"
<<
setprecision
(
3
)
<<
setw
(
9
)
<<
tmin
<<
"
\"
"
<<
" max=
\"
"
<<
setprecision
(
3
)
<<
setw
(
9
)
<<
tmax
<<
"
\"
/>"
string
s
=
"name=
\"
"
+
(
*
i
).
first
+
"
\"
"
;
cout
<<
"<timing "
<<
left
<<
setw
(
22
)
<<
s
<<
" min=
\"
"
<<
setprecision
(
3
)
<<
tmin
<<
"
\"
"
<<
" max=
\"
"
<<
setprecision
(
3
)
<<
tmax
<<
"
\"
/>"
<<
endl
;
}
}
...
...
src/Emass.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// Emass.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Emass.h,v 1.5 2009-05-15 04:40:52 fgygi Exp $
#ifndef EMASS_H
#define EMASS_H
...
...
src/EnergyFunctional.C
View file @
0094d3ec
...
...
@@ -216,10 +216,10 @@ EnergyFunctional::~EnergyFunctional(void)
s_
.
ctxt_
.
dmax
(
1
,
1
,
&
tmax
,
1
);
if
(
s_
.
ctxt_
.
myproc
()
==
0
)
{
cout
<<
"<timing name=
\"
"
<<
setw
(
15
)
<<
(
*
i
).
first
<<
"
\"
"
<<
" min=
\"
"
<<
setprecision
(
3
)
<<
setw
(
9
)
<<
tmin
<<
"
\"
"
<<
" max=
\"
"
<<
setprecision
(
3
)
<<
setw
(
9
)
<<
tmax
<<
"
\"
/>"
string
s
=
"name=
\"
"
+
(
*
i
).
first
+
"
\"
"
;
cout
<<
"<timing "
<<
left
<<
setw
(
22
)
<<
s
<<
" min=
\"
"
<<
setprecision
(
3
)
<<
tmin
<<
"
\"
"
<<
" max=
\"
"
<<
setprecision
(
3
)
<<
tmax
<<
"
\"
/>"
<<
endl
;
}
}
...
...
src/ExchangeOperator.C
View file @
0094d3ec
...
...
@@ -795,7 +795,7 @@ double ExchangeOperator::compute_exchange_for_general_case_( Sample* s,
const
double
div_corr_1
=
exfac
*
numerical_correction
[
iKpi
]
*
occ_ki_
[
i
];
div_corr
+=
div_corr_1
;
const
double
e_div_corr_1
=
-
div_corr_1
;
const
double
e_div_corr_1
=
-
0
.
5
*
div_corr_1
*
occ_ki_
[
i
]
;
exchange_sum
+=
e_div_corr_1
*
wf
.
weight
(
iKpi
);
// add here contributions to stress from div_corr_1;
...
...
src/ExtForce.C
View file @
0094d3ec
...
...
@@ -12,10 +12,9 @@
//
////////////////////////////////////////////////////////////////////////////////
//
//
ExtForce.C
// ExtForce.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: ExtForce.C,v 1.1 2010-02-20 23:13:02 fgygi Exp $
#include "ExtForce.h"
#include <iostream>
...
...
src/ExtForce.h
View file @
0094d3ec
...
...
@@ -12,10 +12,9 @@
//
////////////////////////////////////////////////////////////////////////////////
//
//
ExtForce.h
// ExtForce.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: ExtForce.h,v 1.1 2010-02-20 23:13:02 fgygi Exp $
#ifndef EXTFORCE_H
#define EXTFORCE_H
...
...
src/ExtForceCmd.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// ExtForceCmd.h:
//
////////////////////////////////////////////////////////////////////////////////
// $Id: ExtForceCmd.h,v 1.1 2010-02-20 23:13:02 fgygi Exp $
#ifndef EXTFORCECMD_H
#define EXTFORCECMD_H
...
...
src/ExtForceSet.C
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// ExtForceSet.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: ExtForceSet.C,v 1.1 2010-02-20 23:13:02 fgygi Exp $
#include "ExtForceSet.h"
#include "AtomicExtForce.h"
...
...
src/ExtForceSet.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// ExtForceSet.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: ExtForceSet.h,v 1.1 2010-02-20 23:13:02 fgygi Exp $
#ifndef EXTFORCESET_H
#define EXTFORCESET_H
...
...
src/ExtStress.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// ExtStress.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: ExtStress.h,v 1.5 2008-09-08 15:56:18 fgygi Exp $
#ifndef EXTSTRESS_H
#define EXTSTRESS_H
...
...
src/FermiTemp.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// FermiTemp.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: FermiTemp.h,v 1.4 2008-09-08 15:56:18 fgygi Exp $
#ifndef FERMITEMP_H
#define FERMITEMP_H
...
...
src/FoldInWsCmd.h
View file @
0094d3ec
...
...
@@ -15,7 +15,6 @@
// FoldInWsCmd.h:
//
////////////////////////////////////////////////////////////////////////////////
// $Id: FoldInWsCmd.h,v 1.3 2008-09-08 15:56:18 fgygi Exp $
#ifndef FOLDINWSCMD_H
#define FOLDINWSCMD_H
...
...
src/FourierTransform.C
View file @
0094d3ec
...
...
@@ -589,8 +589,9 @@ void FourierTransform::bwd(complex<double>* val)
int
inc1
=
1
,
inc2
=
np2_
,
ntrans
=
nvec_
,
isign
=
-
1
,
initflag
=
0
;
double
scale
=
1
.
0
;
dcft_
(
&
initflag
,
&
zvec_
[
0
],
&
inc1
,
&
inc2
,
&
zvec_
[
0
],
&
inc1
,
&
inc2
,
&
np2_
,
&
ntrans
,
&
isign
,
&
scale
,
&
aux1zb
[
0
],
&
naux1z
,
&
aux2
[
0
],
&
naux2
);
if
(
ntrans
>
0
)
dcft_
(
&
initflag
,
&
zvec_
[
0
],
&
inc1
,
&
inc2
,
&
zvec_
[
0
],
&
inc1
,
&
inc2
,
&
np2_
,
&
ntrans
,
&
isign
,
&
scale
,
&
aux1zb
[
0
],
&
naux1z
,
&
aux2
[
0
],
&
naux2
);
#elif USE_FFTW2
/*
* void fftw(fftw_plan plan, int howmany,
...
...
@@ -834,29 +835,35 @@ void FourierTransform::bwd(complex<double>* val)
// transform only non-zero vectors along x
// First block: positive y indices: [0,ntrans0_]
ntrans
=
ntrans0_
;
inc1
=
1
;
inc2
=
np0_
;
istart
=
k
*
np0_
*
np1_
;
length
=
np0_
;
dcft_
(
&
initflag
,
&
val
[
istart
],
&
inc1
,
&
inc2
,
&
val
[
istart
],
&
inc1
,
&
inc2
,
&
length
,
&
ntrans
,
&
isign
,
&
scale
,
&
aux1xb
[
0
],
&
naux1x
,
&
aux2
[
0
],
&
naux2
);
// Second block: negative y indices: [np1-ntrans0_,np1-1]
inc1
=
1
;
inc2
=
np0_
;
istart
=
np0_
*
(
(
np1_
-
ntrans
)
+
k
*
np1_
);
length
=
np0_
;
dcft_
(
&
initflag
,
&
val
[
istart
],
&
inc1
,
&
inc2
,
&
val
[
istart
],
&
inc1
,
&
inc2
,
&
length
,
&
ntrans
,
&
isign
,
&
scale
,
&
aux1xb
[
0
],
&
naux1x
,
&
aux2
[
0
],
&
naux2
);
if
(
ntrans
>
0
)
{
inc1
=
1
;
inc2
=
np0_
;
istart
=
k
*
np0_
*
np1_
;
length
=
np0_
;
dcft_
(
&
initflag
,
&
val
[
istart
],
&
inc1
,
&
inc2
,
&
val
[
istart
],
&
inc1
,
&
inc2
,
&
length
,
&
ntrans
,
&
isign
,
&
scale
,
&
aux1xb
[
0
],
&
naux1x
,
&
aux2
[
0
],
&
naux2
);
// Second block: negative y indices: [np1-ntrans0_,np1-1]
inc1
=
1
;
inc2
=
np0_
;
istart
=
np0_
*
(
(
np1_
-
ntrans
)
+
k
*
np1_
);
length
=
np0_
;
dcft_
(
&
initflag
,
&
val
[
istart
],
&
inc1
,
&
inc2
,
&
val
[
istart
],
&
inc1
,
&
inc2
,
&
length
,
&
ntrans
,
&
isign
,
&
scale
,
&
aux1xb
[
0
],
&
naux1x
,
&
aux2
[
0
],
&
naux2
);
}
// transform along y for all values of x
ntrans
=
np0_
;
inc1
=
np0_
;
inc2
=
1
;
istart
=
k
*
np0_
*
np1_
;
length
=
np1_
;
dcft_
(
&
initflag
,
&
val
[
istart
],
&
inc1
,
&
inc2
,
&
val
[
istart
],
&
inc1
,
&
inc2
,
&
length
,
&
ntrans
,
&
isign
,
&
scale
,
&
aux1yb
[
0
],
&
naux1y
,
&
aux2
[
0
],
&
naux2
);
if
(
ntrans
>
0
)
{
inc1
=
np0_
;
inc2
=
1
;
istart
=
k
*
np0_
*
np1_
;
length
=
np1_
;
dcft_
(
&
initflag
,
&
val
[
istart
],
&
inc1
,
&
inc2
,
&
val
[
istart
],
&
inc1
,
&
inc2
,
&
length
,
&
ntrans
,
&
isign
,
&
scale
,
&
aux1yb
[
0
],
&
naux1y
,
&
aux2
[
0
],
&
naux2
);
}
#endif // USE_ESSL_2DFFT
}
// k
...
...
@@ -1062,28 +1069,34 @@ void FourierTransform::fwd(complex<double>* val)
double
scale
=
1
.
0
;
// transform along y for all values of x
ntrans
=
np0_
;
inc1
=
np0_
;
inc2
=
1
;
istart
=
k
*
np0_
*
np1_
;
length
=
np1_
;
dcft_
(
&
initflag
,
&
val
[
istart
],
&
inc1
,
&
inc2
,
&
val
[
istart
],
&
inc1
,
&
inc2
,
&
length
,
&
ntrans
,
&
isign
,
&
scale
,
&
aux1yf
[
0
],
&
naux1y
,
&
aux2
[
0
],
&
naux2
);
if
(
ntrans
>
0
)
{
inc1
=
np0_
;
inc2
=
1
;
istart
=
k
*
np0_
*
np1_
;
length
=
np1_
;
dcft_
(
&
initflag
,
&
val
[
istart
],
&
inc1
,
&
inc2
,
&
val
[
istart
],
&
inc1
,
&
inc2
,
&
length
,
&
ntrans
,
&
isign
,
&
scale
,
&
aux1yf
[
0
],
&
naux1y
,
&
aux2
[
0
],
&
naux2
);
}
// transform only non-zero vectors along x
ntrans
=
ntrans0_
;
inc1
=
1
;
inc2
=
np0_
;
istart
=
k
*
np0_
*
np1_
;
length
=
np0_
;
dcft_
(
&
initflag
,
&
val
[
istart
],
&
inc1
,
&
inc2
,
&
val
[
istart
],
&
inc1
,
&
inc2
,
&
length
,
&
ntrans
,
&
isign
,
&
scale
,
&
aux1xf
[
0
],
&
naux1x
,
&
aux2
[
0
],
&
naux2
);
inc1
=
1
;
inc2
=
np0_
;
istart
=
np0_
*
(
(
np1_
-
ntrans
)
+
k
*
np1_
);
length
=
np0_
;
dcft_
(
&
initflag
,
&
val
[
istart
],
&
inc1
,
&
inc2
,
&
val
[
istart
],
&
inc1
,
&
inc2
,
&
length
,
&
ntrans
,
&
isign
,
&
scale
,
&
aux1xf
[
0
],
&
naux1x
,
&
aux2
[
0
],
&
naux2
);