Commit e5e2ecb2 by Francois Gygi

rel1_9_0


git-svn-id: http://qboxcode.org/svn/qb/trunk@105 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 66796061
#-------------------------------------------------------------------------------
# $Id: Makefile,v 1.16 2003-09-16 16:24:26 fgygi Exp $
# $Id: Makefile,v 1.17 2003-10-02 23:29:37 fgygi Exp $
#------------------------------------------------------------------------------
#
include $(TARGET).mk
......@@ -74,7 +74,8 @@ testChargeDensity testFourierTransform testSpecies testContext
xmlSpecies: xmlSpecies.o
$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
xmlget: xmlget.o
$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
$(LD) -o xmlget xmlget.C -I$(XERCESCDIR)/include \
-L$(XERCESCDIR)/lib -lxerces-c
testXMLGFPreprocessor: testXMLGFPreprocessor.o XMLGFPreprocessor.o Context.o \
Base64Transcoder.o Matrix.o
$(LD) $(DFLAGS) -o $@ $^ $(LDFLAGS)
......@@ -304,3 +305,4 @@ xmlget.o: StrX.h
XMLGFPreprocessor.o: Timer.h Context.h Base64Transcoder.h Matrix.h
XMLGFPreprocessor.o: XMLGFPreprocessor.h
XMLGFPreprocessor.o: Matrix.h
--------------------------------------------------------------------------------
- Move occ[i] information from Wavefunction to SlaterDet (simplifies the
print operation for XML output).
- Read occ info from XML file (currently fixed to 2.0).
- Add options to the load command to read only atomset or only wavefunctions
- Enable Fourier interpolation during the load command to allow for arbitrary
mesh in input sample file.
To do: move the SlaterDet weight into SlaterDet.
To do: add fermi variable for metals.
To do: Use WavefunctionStepper classes and WavefunctionStepperFactory.
>>>>>>> Must change: use of XMLString::transcode(..) is a memory leak
>>>>>>> when called in a string constructor, such as in
>>>>>>> string a(XMLString::transcode(...) ). The XMLString dynamically
......@@ -33,9 +32,19 @@ memory problems.
Replace Xerces Base64 transcoding in SlaterDet::print with Base64Transcoder.
Note: UnitCell but was not fixed in 1.8.1. Still observe inf loops.
UnitCell but was not fixed in 1.8.1. Still observe inf loops for Si432 FCC.
There is no mechanism to remove s.wfv once it has been created through either
the load command or the set wf_dyn MD command. Should implement a block_wf cmd.
the load command or the set wf_dyn MD command. Should implement a block_wf cmd.
--------------------------------------------------------------------------------
rel1_9_0
Large file support (LFS): LFS is not correctly supported for <iostream> in icc
and gcc 3.2. A workaround is implemented in SaveCmd.C, Wavefunction.C,
SlaterDet.C. The workaround is activated by defining the USE_CSTDIO_LFS macro.
Occupation numbers moved to the SlaterDet class.
Occupation numbers are not fixed to 2.0 anymore. Load and save now use
occupation numbers.
--------------------------------------------------------------------------------
rel1_8_2
Fixed problem with wfvtmp in SampleReader: cannot load sample and
......
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