Skip to content
Projects
Groups
Snippets
Help
This project
Loading...
Sign in / Register
Toggle navigation
qbox-public
Overview
Overview
Details
Activity
Cycle Analytics
Repository
Repository
Files
Commits
Branches
Tags
Contributors
Graph
Compare
Charts
Issues
0
Issues
0
List
Board
Labels
Milestones
Merge Requests
0
Merge Requests
0
Wiki
Wiki
Members
Members
Collapse sidebar
Close sidebar
Activity
Graph
Charts
Create a new issue
Commits
Issue Boards
Open sidebar
qbox
qbox-public
Commits
d58fe6e0
Commit
d58fe6e0
authored
Apr 06, 2008
by
Francois Gygi
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
rel1_41_0
git-svn-id:
http://qboxcode.org/svn/qb/trunk@595
cba15fb0-1239-40c8-b417-11db7ca47a34
parent
ac685f95
Hide whitespace changes
Inline
Side-by-side
Showing
3 changed files
with
18 additions
and
9 deletions
+18
-9
Makefile
src/Makefile
+8
-7
notes
src/notes
+8
-0
release.C
src/release.C
+2
-2
No files found.
src/Makefile
View file @
d58fe6e0
#-------------------------------------------------------------------------------
# $Id: Makefile,v 1.5
2 2008-03-26 04:57:54
fgygi Exp $
# $Id: Makefile,v 1.5
3 2008-04-06 17:48:15
fgygi Exp $
#------------------------------------------------------------------------------
#
include
$(TARGET).mk
...
...
@@ -225,9 +225,9 @@ BOSampleStepper.o: UnitCell.h ConstraintSet.h Wavefunction.h Control.h
BOSampleStepper.o
:
SlaterDet.h Basis.h Matrix.h WavefunctionStepper.h
BOSampleStepper.o
:
SDWavefunctionStepper.h PSDWavefunctionStepper.h
BOSampleStepper.o
:
PSDAWavefunctionStepper.h SDIonicStepper.h IonicStepper.h
BOSampleStepper.o
:
Species.h SDAIonicStepper.h
AndersonMix
er.h
BOSampleStepper.o
:
Species.h SDAIonicStepper.h
LineMinimiz
er.h
BOSampleStepper.o
:
CGIonicStepper.h MDIonicStepper.h SDCellStepper.h
BOSampleStepper.o
:
CellStepper.h Preconditioner.h
BOSampleStepper.o
:
CellStepper.h Preconditioner.h
AndersonMixer.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
...
...
@@ -245,10 +245,10 @@ CellStepper.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
CellStepper.o
:
ConstraintSet.h Wavefunction.h Control.h
CGIonicStepper.o
:
CGIonicStepper.h IonicStepper.h Sample.h AtomSet.h
CGIonicStepper.o
:
Context.h Atom.h D3vector.h UnitCell.h ConstraintSet.h
CGIonicStepper.o
:
Wavefunction.h Control.h Species.h
CGIonicStepper.o
:
Wavefunction.h Control.h Species.h
LineMinimizer.h
CGIonicStepper.o
:
IonicStepper.h Sample.h AtomSet.h Context.h Atom.h
CGIonicStepper.o
:
D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
CGIonicStepper.o
:
Control.h Species.h
CGIonicStepper.o
:
Control.h Species.h
LineMinimizer.h
ChargeDensity.o
:
ChargeDensity.h Timer.h Context.h Basis.h D3vector.h
ChargeDensity.o
:
UnitCell.h Wavefunction.h FourierTransform.h SlaterDet.h
ChargeDensity.o
:
Matrix.h
...
...
@@ -448,10 +448,10 @@ SaveCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
SaveCmd.o
:
UnitCell.h ConstraintSet.h Wavefunction.h Control.h
SDAIonicStepper.o
:
SDAIonicStepper.h IonicStepper.h Sample.h AtomSet.h
SDAIonicStepper.o
:
Context.h Atom.h D3vector.h UnitCell.h ConstraintSet.h
SDAIonicStepper.o
:
Wavefunction.h Control.h Species.h
AndersonMix
er.h
SDAIonicStepper.o
:
Wavefunction.h Control.h Species.h
LineMinimiz
er.h
SDAIonicStepper.o
:
IonicStepper.h Sample.h AtomSet.h Context.h Atom.h
SDAIonicStepper.o
:
D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
SDAIonicStepper.o
:
Control.h Species.h
AndersonMix
er.h
SDAIonicStepper.o
:
Control.h Species.h
LineMinimiz
er.h
SDCellStepper.o
:
SDCellStepper.h CellStepper.h Sample.h AtomSet.h Context.h
SDCellStepper.o
:
Atom.h D3vector.h UnitCell.h ConstraintSet.h Wavefunction.h
SDCellStepper.o
:
Control.h
...
...
@@ -512,6 +512,7 @@ testHandler.o: StrX.h
testjacobi.o
:
Timer.h Context.h Matrix.h jacobi.h
testjade.o
:
Timer.h Context.h Matrix.h jade.h
testLDAFunctional.o
:
LDAFunctional.h XCFunctional.h
testLineMinimizer.o
:
LineMinimizer.h
testMapping.o
:
Basis.h D3vector.h UnitCell.h Context.h
testMatrix.o
:
Timer.h Context.h Matrix.h
testMatrixColumnRotation.o
:
MatrixColumnRotation.h Context.h Matrix.h Timer.h
...
...
src/notes
View file @
d58fe6e0
--------------------------------------------------------------------------------
rel1_41_0
BOSampleStepper.C, CPSampleStepper.C: remove redundant printing of unicell
LineMinimizer.h: new LineMinimizer class used in optimization algorithms
SDIonicStepper.C: back to simple dt^2/m steepest descent (back to rel1_39_0)
SDAIonicStepper.C: steepest descent with line minimization.
CGIonicStepper.C: conjugate gradient with line minimization.
--------------------------------------------------------------------------------
rel1_40_0
AtomsDyn.h,CGIonicStepper.[Ch]: added CG ionic stepper.
BOSampleStepper.C: enabled niter=0 in run command.
MDIonicStepper.C: removed trailing blanks.
SDAIonicStepper: reduced theta_max, test for energy increase.
SDIonicStepper: implemented line search, removed dt, mass dependency.
Known problems: SD, SDA, CG algorithms are not working properly
--------------------------------------------------------------------------------
rel1_39_0
SampleReader.C, SpeciesReader.C: set validation scheme to Val_Auto to allow
...
...
src/release.C
View file @
d58fe6e0
...
...
@@ -3,10 +3,10 @@
// release.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: release.C,v 1.4
8 2008-03-26 04:57:54
fgygi Exp $
// $Id: release.C,v 1.4
9 2008-04-06 17:48:15
fgygi Exp $
#include "release.h"
std
::
string
release
(
void
)
{
return
std
::
string
(
"1.4
0
.0"
);
return
std
::
string
(
"1.4
1
.0"
);
}
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment