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*** empty log message *** 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@760 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jeongnim Kim 2005-11-02 22:23:38 +00:00
parent aa965942be
commit 5791163839
32 changed files with 5299 additions and 5701 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
CMake/GNUCompilers.cmake
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@ -1,7 +1,7 @@
#GNU compilers
IF(CMAKE_COMPILER_IS_GNUCXX)
ADD_DEFINITIONS(-Drestrict=__restrict__ -DADD_)
SET(CMAKE_CXX_FLAGS "-O6 -ftemplate-depth-60 -Drestrict=__restrict__ -fstrict-aliasing -funroll-all-loops -finline-limit=1000 -ffast-math -Wno-deprecated ")
SET(CMAKE_CXX_FLAGS "-O6 -ftemplate-depth-60 -Drestrict=__restrict__ -fstrict-aliasing -funroll-all-loops -finline-limit=1000 -ffast-math -Wno-deprecated -pg")
# SET(CMAKE_CXX_FLAGS "-g -ftemplate-depth-60 -Drestrict=__restrict__ -fstrict-aliasing -Wno-deprecated")
IF(${CMAKE_SYSTEM_NAME} MATCHES "Darwin")

3
CMake/Intel8.cmake
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@ -11,7 +11,8 @@ ADD_DEFINITIONS(-DADD_)
#SET(CMAKE_CXX_FLAGS "-restrict -unroll -fno-alias -O3 -cxxlib-icc")
#SET(CMAKE_CXX_FLAGS "-restrict -unroll -fno-alias -O3 -ansi -fno-fnalias -ivdep_parallel -Ob=2")
#SET(CMAKE_CXX_FLAGS "-restrict -unroll -fno-alias -O3 -ivdep_parallel -Ob=2")
SET(CMAKE_CXX_FLAGS "-restrict -unroll -fno-alias -O3 -Ob=2")
#SET(CMAKE_CXX_FLAGS "-restrict -unroll -fno-alias -O3 -Ob=2 -qp")
SET(CMAKE_CXX_FLAGS "-restrict -unroll -fno-alias -O3 -Ob=2 -cxxlib-icc -g")
SET(CMAKE_CC_FLAGS "-restrict -unroll -fno-alias -O3")
IF(OHMMS_OMP)

37
CMakeLists.txt
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@ -1,4 +1,10 @@
PROJECT(qmcPlusPlus)
SET(QMCPLUSPLUS_VERSION_MAJOR 0)
SET(QMCPLUSPLUS_VERSION_MINOR 2)
SET(QMCPLUSPLUS_VERSION_PATCH 0)
SET(QMCPLUSPLUS_VERSION "${QMCPLUSPLUS_VERSION_MAJOR}.${QMCPLUSPLUS_VERSION_MINOR}.$(QMCPLUSPLUS_VERSION_PATH}")
SET(version 0.2)
#define the paths for library and executable for out-of-soruce compilation
SET (LIBRARY_OUTPUT_PATH ${qmcPlusPlus_BINARY_DIR}/lib CACHE PATH "Single output directory for building all libraries.")
@ -17,8 +23,6 @@ SET(HAVE_LIBSPRNG 0)
SET(HAVE_LIBBLITZ 0)
SET(HAVE_LIBGSL 0)
OPTION(QMC_SPRNG "Enable SPRNG random number generation library" ON)
OPTION(QMC_BLITZ "Enable blitz++ library" ON)
OPTION(QMC_MPI "Enable MPI library" OFF)
######################################################################
@ -48,8 +52,8 @@ SET (PROJECT_CMAKE ${qmcPlusPlus_SOURCE_DIR}/CMake)
#COMPILER choose one of the cmake files to customize the compiler options
#If nothing is chosen, default settings by cmake will be used.
######################################################
INCLUDE(${PROJECT_CMAKE}/GNUCompilers.cmake)
#INCLUDE(${PROJECT_CMAKE}/Intel8.cmake)
#INCLUDE(${PROJECT_CMAKE}/GNUCompilers.cmake)
INCLUDE(${PROJECT_CMAKE}/Intel8.cmake)
#INCLUDE(${PROJECT_CMAKE}/IBMCompilers.cmake)
#INCLUDE(${PROJECT_CMAKE}/KCCCompilers.cmake)
#INCLUDE(${PROJECT_CMAKE}/Intel7.cmake)
@ -60,13 +64,8 @@ INCLUDE(${CMAKE_ROOT}/Modules/FindThreads.cmake)
INCLUDE(${PROJECT_CMAKE}/FindLibxml2.cmake)
INCLUDE(${PROJECT_CMAKE}/FindLapack.cmake)
INCLUDE(${PROJECT_CMAKE}/FindHDF5.cmake)
INCLUDE(${PROJECT_CMAKE}/FindGSL.cmake)
INCLUDE(${PROJECT_CMAKE}/FindBoost.cmake)
IF(NOT FOUND_BOOST)
INCLUDE(${PROJECT_CMAKE}/FindBlitz++.cmake)
INCLUDE(${PROJECT_CMAKE}/FindSprng.cmake)
ENDIF(NOT FOUND_BOOST)
IF(QMC_MPI)
INCLUDE(${PROJECT_SOURCE_DIR}/CMake/addMPI.cmake)
ENDIF(QMC_MPI)
@ -98,24 +97,6 @@ IF(FOUND_HDF5)
ENDIF(SZLIB_FOUND)
ENDIF(FOUND_HDF5)
IF(FOUND_GSL)
SET(HAVE_LIBGSL 1)
INCLUDE_DIRECTORIES(${GSL_INCLUDE_DIR})
LINK_LIBRARIES(${GSL_LIBRARY})
ENDIF(FOUND_GSL)
#check optional external libraries: enable only when the libraries are found
IF(FOUND_BLITZ)
INCLUDE_DIRECTORIES(${BLITZ_INCLUDE_DIR})
SET(HAVE_LIBBLITZ 1)
ENDIF(FOUND_BLITZ)
IF(FOUND_SPRNG)
INCLUDE_DIRECTORIES(${SPRNG_INCLUDE_DIR})
LINK_LIBRARIES(${SPRNG_LIBRARY} -lgmp)
SET(HAVE_LIBSPRNG 1)
ENDIF(FOUND_SPRNG)
INCLUDE_DIRECTORIES(
${qmcPlusPlus_SOURCE_DIR}/src
${qmcPlusPlus_BINARY_DIR}/src

254
Doxyfile Normal file
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@ -0,0 +1,254 @@
# Doxyfil 1.4.1
#---------------------------------------------------------------------------
# General configuration options
#---------------------------------------------------------------------------
PROJECT_NAME = qmcPlusPlus
PROJECT_NUMBER = 0.2
OUTPUT_DIRECTORY = doxygen
OUTPUT_LANGUAGE = English
EXTRACT_ALL = YES
EXTRACT_PRIVATE = YES
EXTRACT_STATIC = YES
EXTRACT_LOCAL_CLASSES = YES
HIDE_UNDOC_MEMBERS = NO
HIDE_UNDOC_CLASSES = NO
HIDE_FRIEND_COMPOUNDS = NO
BRIEF_MEMBER_DESC = YES
REPEAT_BRIEF = YES
ALWAYS_DETAILED_SEC = NO
INLINE_INHERITED_MEMB = NO
FULL_PATH_NAMES = NO
STRIP_FROM_PATH =
INTERNAL_DOCS = NO
STRIP_CODE_COMMENTS = NO
CASE_SENSE_NAMES = YES
SHORT_NAMES = NO
HIDE_SCOPE_NAMES = NO
VERBATIM_HEADERS = NO
SHOW_INCLUDE_FILES = NO
JAVADOC_AUTOBRIEF = YES
MULTILINE_CPP_IS_BRIEF = NO
DETAILS_AT_TOP = NO
INHERIT_DOCS = YES
INLINE_INFO = YES
SORT_MEMBER_DOCS = YES
DISTRIBUTE_GROUP_DOC = NO
TAB_SIZE = 8
GENERATE_TODOLIST = YES
GENERATE_TESTLIST = YES
GENERATE_BUGLIST = YES
GENERATE_DEPRECATEDLIST= YES
ALIASES =
ENABLED_SECTIONS =
MAX_INITIALIZER_LINES = 30
OPTIMIZE_OUTPUT_FOR_C = NO
OPTIMIZE_OUTPUT_JAVA = NO
SHOW_USED_FILES = YES
#---------------------------------------------------------------------------
# configuration options related to warning and progress messages
#---------------------------------------------------------------------------
QUIET = NO
WARNINGS = YES
WARN_IF_UNDOCUMENTED = YES
WARN_FORMAT = "$file:$line: $text"
WARN_LOGFILE =
#---------------------------------------------------------------------------
# configuration options related to the input files
#---------------------------------------------------------------------------
INPUT = \
src/ParticleBase \
src/Particle \
src/Utilities \
src/OhmmsData \
src/OhmmsPETE \
src/OhmmsApp \
src/Numerics \
src/QMCWaveFunctions \
src/QMCHamiltonians \
src/QMCTools \
src/Estimators \
src/QMCDrivers \
src/QMCApp
FILE_PATTERNS = *.h *.cpp
RECURSIVE = YES
EXCLUDE = \
src/Numerics/SphericalTensorJS.h \
src/Utilities/FortranString.h \
src/Utilities/OhmmsBitset.h \
src/Utilities/SpeciesCollection.cpp \
src/Utilities/SpeciesCollection.h \
src/Utilities/DistributedIndex.h \
src/OhmmsPETE/OhmmsArray.h \
src/OhmmsPETE/AntiSymTensor.h \
src/OhmmsPETE/OhmmsTinyMeta.h \
src/OhmmsPETE/SymTensor.h \
src/OhmmsPETE/TensorOps.h \
src/OhmmsPETE/TinyMatrixOps.h \
src/OhmmsPETE/TinyMatrix.h \
src/OhmmsPETE/TinyVectorOps.h \
src/OhmmsPETE/STLEval.h \
src/OhmmsPETE/STLVectorOperators.h \
src/OhmmsPETE/OhmmsMetaDotCross.h \
src/OhmmsPETE/TinyVectorTensorOps.h \
src/Numerics/CubicSpline3D.h \
src/Numerics/CubicSpline3D.cpp \
src/Numerics/CubicSpline3DGrid.h \
src/Numerics/CubicSpline3DGrid.cpp \
src/Numerics/CubicSpline3DSet.h \
src/Numerics/CubicSpline3DSet.cpp \
src/Numerics/CubicSpline3DGridSet.h \
src/Numerics/CubicSpline3DGridSet.cpp \
src/Numerics/Spline3D \
src/Numerics/Numerov.h \
src/ParticleBase/PtclPairListBase.h \
src/ParticleBase/LinkedCell.h \
src/ParticleBase/DuplicateSuperCell.h \
src/Particle/DistanceTableData.walker.h \
src/Particle/DistanceTableData.walker.cpp \
src/Particle/WalkerSetRef.h \
src/QMCHamiltonians/GeCorePolPotential.cpp \
src/QMCHamiltonians/GeCorePolPotential.h \
src/QMCHamiltonians/WOS \
src/QMCHamiltonians/test.cpp \
src/QMCHamiltonians/QMCHamiltonianBase.cpp \
src/QMCDrivers/DMCWOS.cpp \
src/QMCDrivers/DMCWOS.h \
src/QMCDrivers/DMCParticleByParticleDebug.cpp \
src/QMCWaveFunctions/SphericalOrbitalSet.iterator.h \
src/QMCWaveFunctions/SPOSetTemplate.h \
src/QMCWaveFunctions/MolecularOrbitals/unsupported \
src/QMCTools/GridMolecularOrbitals.cpp \
src/QMCTools/GridMolecularOrbitals.h
EXCLUDE_SYMLINKS = NO
EXCLUDE_PATTERNS =
EXAMPLE_PATH =
EXAMPLE_PATTERNS = *.h \
*.cc
EXAMPLE_RECURSIVE = YES
IMAGE_PATH = $(DOXYGEN_IMAGE_PATH)
INPUT_FILTER =
FILTER_SOURCE_FILES = NO
#---------------------------------------------------------------------------
# configuration options related to source browsing
#---------------------------------------------------------------------------
SOURCE_BROWSER = YES
INLINE_SOURCES = YES
REFERENCED_BY_RELATION = YES
REFERENCES_RELATION = YES
#---------------------------------------------------------------------------
# configuration options related to the alphabetical class index
#---------------------------------------------------------------------------
ALPHABETICAL_INDEX = YES
COLS_IN_ALPHA_INDEX = 5
IGNORE_PREFIX =
#---------------------------------------------------------------------------
# configuration options related to the HTML output
#---------------------------------------------------------------------------
GENERATE_HTML = YES
HTML_OUTPUT = doxygen/html
HTML_FILE_EXTENSION = .html
HTML_HEADER =
HTML_FOOTER =
HTML_STYLESHEET =
HTML_ALIGN_MEMBERS = YES
GENERATE_HTMLHELP = NO
CHM_FILE =
HHC_LOCATION =
GENERATE_CHI = NO
BINARY_TOC = NO
TOC_EXPAND = NO
DISABLE_INDEX = NO
ENUM_VALUES_PER_LINE = 1
GENERATE_TREEVIEW = NO
TREEVIEW_WIDTH = 250
#---------------------------------------------------------------------------
# configuration options related to the LaTeX output
#---------------------------------------------------------------------------
GENERATE_LATEX = YES
LATEX_OUTPUT = doxygen/latex
LATEX_CMD_NAME = latex
MAKEINDEX_CMD_NAME = makeindex
COMPACT_LATEX = NO
PAPER_TYPE = letter
EXTRA_PACKAGES =
LATEX_HEADER =
PDF_HYPERLINKS = NO
USE_PDFLATEX = NO
LATEX_BATCHMODE = NO
#---------------------------------------------------------------------------
# configuration options related to the RTF output
#---------------------------------------------------------------------------
GENERATE_RTF = NO
RTF_OUTPUT = rtf
COMPACT_RTF = NO
RTF_HYPERLINKS = NO
RTF_STYLESHEET_FILE =
RTF_EXTENSIONS_FILE =
#---------------------------------------------------------------------------
# configuration options related to the man page output
#---------------------------------------------------------------------------
GENERATE_MAN = NO
MAN_OUTPUT = man
MAN_EXTENSION = .3
MAN_LINKS = NO
#---------------------------------------------------------------------------
# configuration options related to the XML output
#---------------------------------------------------------------------------
GENERATE_XML = NO
XML_SCHEMA =
XML_DTD =
#---------------------------------------------------------------------------
# configuration options for the AutoGen Definitions output
#---------------------------------------------------------------------------
GENERATE_AUTOGEN_DEF = NO
#---------------------------------------------------------------------------
# Configuration options related to the preprocessor
#---------------------------------------------------------------------------
ENABLE_PREPROCESSING = YES
MACRO_EXPANSION = YES
EXPAND_ONLY_PREDEF = YES
SEARCH_INCLUDES = NO
INCLUDE_PATH =
INCLUDE_FILE_PATTERNS =
PREDEFINED = DOXYGEN_SHOULD_SKIP_THIS
EXPAND_AS_DEFINED =
SKIP_FUNCTION_MACROS = YES
#---------------------------------------------------------------------------
# Configuration::addtions related to external references
#---------------------------------------------------------------------------
TAGFILES =
GENERATE_TAGFILE = qmc_doxygen_tags
ALLEXTERNALS = NO
EXTERNAL_GROUPS = YES
PERL_PATH = /usr/bin/perl
#---------------------------------------------------------------------------
# Configuration options related to the dot tool
#---------------------------------------------------------------------------
CLASS_DIAGRAMS = YES
HIDE_UNDOC_RELATIONS = NO
HAVE_DOT = YES
CLASS_GRAPH = NO
COLLABORATION_GRAPH = YES
TEMPLATE_RELATIONS = YES
INCLUDE_GRAPH = NO
INCLUDED_BY_GRAPH = NO
GRAPHICAL_HIERARCHY = YES
DOT_IMAGE_FORMAT = png
DOT_PATH =
DOTFILE_DIRS =
MAX_DOT_GRAPH_WIDTH = 1024
MAX_DOT_GRAPH_HEIGHT = 1024
GENERATE_LEGEND = YES
DOT_CLEANUP = YES
#---------------------------------------------------------------------------
# Configuration::addtions related to the search engine
#---------------------------------------------------------------------------
#SEARCHENGINE = NO
#CGI_NAME = search.cgi
#CGI_URL =
#DOC_URL =
#DOC_ABSPATH =
#BIN_ABSPATH =
#EXT_DOC_PATHS =

936
aclocal.m4 vendored
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1900
configure vendored
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4
configure.in
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@ -461,8 +461,8 @@ AC_CXX_HAVE_COMPLEX_MATH1([],
AC_CXX_HAVE_COMPLEX_MATH2
ACX_C_RESTRICT
AC_CHECK_LIB(gslcblas,main)
AC_CHECK_LIB(gsl,main)
#AC_CHECK_LIB(gslcblas,main)
#AC_CHECK_LIB(gsl,main)
#
#checking blas/lapack
# i) --with-mkl=DIR or --with-mkl using ENV{$MKL}

2
docs/Doxyfile
View File

@ -121,6 +121,8 @@ EXCLUDE = \
../src/QMCWaveFunctions/SphericalOrbitalSet.iterator.h \
../src/QMCWaveFunctions/SPOSetTemplate.h \
../src/QMCWaveFunctions/MolecularOrbitals/unsupported \
../src/QMCWaveFunctions/RadialOrbitalManager.cpp \
../src/QMCWaveFunctions/RadialOrbitalManager.h \
../src/QMCTools/GridMolecularOrbitals.cpp \
../src/QMCTools/GridMolecularOrbitals.h
EXCLUDE_SYMLINKS = NO

7078
docs/qmc_doxygen_tags
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File diff suppressed because it is too large Load Diff

1
src/CMakeLists.txt
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@ -35,7 +35,6 @@ SET(PARTICLEIO
ParticleIO/HDFParticleIO.cpp
)
SET(MESSAGE
Message/Communicate.cpp
)

3
src/Makefile.am
View File

@ -12,7 +12,6 @@ OHMMS_UTILITIES = \
OhmmsApp/ProjectData.cpp \
OhmmsApp/RandomNumberControl.cpp \
Platforms/sysutil.cpp\
Optimize/Minimize.cpp\
Numerics/OhmmsBlas.cpp
@ -22,8 +21,6 @@ OHMMS_MESSAGE = \
OHMMS_PARTICLE = \
ParticleTags.cpp \
Lattice/Uniform3DGridLayout.cpp \
LongRange/KContainer.cpp \
LongRange/StructFact.cpp \
Particle/ParticleSet.BC.cpp \
Particle/ParticleSet.cpp \
Particle/MCWalkerConfiguration.cpp \

106
src/Makefile.in
View File

@ -132,7 +132,6 @@ OHMMS_UTILITIES = \
OhmmsApp/ProjectData.cpp \
OhmmsApp/RandomNumberControl.cpp \
Platforms/sysutil.cpp\
Optimize/Minimize.cpp\
Numerics/OhmmsBlas.cpp
@ -143,8 +142,6 @@ OHMMS_MESSAGE = \
OHMMS_PARTICLE = \
ParticleTags.cpp \
Lattice/Uniform3DGridLayout.cpp \
LongRange/KContainer.cpp \
LongRange/StructFact.cpp \
Particle/ParticleSet.BC.cpp \
Particle/ParticleSet.cpp \
Particle/MCWalkerConfiguration.cpp \
@ -191,10 +188,9 @@ am__objects_1 = OhmmsObject.$(OBJEXT) OhmmsInform.$(OBJEXT) \
OhmmsInfo.$(OBJEXT) SimpleParser.$(OBJEXT) SpeciesSet.$(OBJEXT) \
RandRandom.$(OBJEXT) RandomGenerator.$(OBJEXT) \
ProjectData.$(OBJEXT) RandomNumberControl.$(OBJEXT) \
sysutil.$(OBJEXT) Minimize.$(OBJEXT) OhmmsBlas.$(OBJEXT)
sysutil.$(OBJEXT) OhmmsBlas.$(OBJEXT)
am__objects_2 = Communicate.$(OBJEXT)
am__objects_3 = ParticleTags.$(OBJEXT) Uniform3DGridLayout.$(OBJEXT) \
KContainer.$(OBJEXT) StructFact.$(OBJEXT) \
ParticleSet.BC.$(OBJEXT) ParticleSet.$(OBJEXT) \
MCWalkerConfiguration.$(OBJEXT) DistanceTable.$(OBJEXT) \
HDFWalkerIO.$(OBJEXT) XMLParticleIO.$(OBJEXT) \
@ -219,8 +215,8 @@ am__depfiles_maybe = depfiles
@AMDEP_TRUE@ ./$(DEPDIR)/JastrowBuilder.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/KContainer.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/MCWalkerConfiguration.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/Minimize.Po ./$(DEPDIR)/OhmmsBlas.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/OhmmsInfo.Po ./$(DEPDIR)/OhmmsInform.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/OhmmsBlas.Po ./$(DEPDIR)/OhmmsInfo.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/OhmmsInform.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/OhmmsObject.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/ParticleLayoutIO.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/ParticleSet.BC.Po \
@ -324,12 +320,9 @@ RandomGenerator.$(OBJEXT): Utilities/RandomGenerator.cpp
ProjectData.$(OBJEXT): OhmmsApp/ProjectData.cpp
RandomNumberControl.$(OBJEXT): OhmmsApp/RandomNumberControl.cpp
sysutil.$(OBJEXT): Platforms/sysutil.cpp
Minimize.$(OBJEXT): Optimize/Minimize.cpp
OhmmsBlas.$(OBJEXT): Numerics/OhmmsBlas.cpp
Communicate.$(OBJEXT): Message/Communicate.cpp
Uniform3DGridLayout.$(OBJEXT): Lattice/Uniform3DGridLayout.cpp
KContainer.$(OBJEXT): LongRange/KContainer.cpp
StructFact.$(OBJEXT): LongRange/StructFact.cpp
ParticleSet.BC.$(OBJEXT): Particle/ParticleSet.BC.cpp
ParticleSet.$(OBJEXT): Particle/ParticleSet.cpp
MCWalkerConfiguration.$(OBJEXT): Particle/MCWalkerConfiguration.cpp
@ -338,6 +331,8 @@ HDFWalkerIO.$(OBJEXT): Particle/HDFWalkerIO.cpp
XMLParticleIO.$(OBJEXT): ParticleIO/XMLParticleIO.cpp
ParticleLayoutIO.$(OBJEXT): ParticleIO/ParticleLayoutIO.cpp
HDFParticleIO.$(OBJEXT): ParticleIO/HDFParticleIO.cpp
KContainer.$(OBJEXT): LongRange/KContainer.cpp
StructFact.$(OBJEXT): LongRange/StructFact.cpp
QMCHamiltonian.$(OBJEXT): QMCHamiltonians/QMCHamiltonian.cpp
JastrowBuilder.$(OBJEXT): QMCWaveFunctions/JastrowBuilder.cpp
TrialWaveFunction.$(OBJEXT): QMCWaveFunctions/TrialWaveFunction.cpp
@ -359,7 +354,6 @@ distclean-compile:
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/JastrowBuilder.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/KContainer.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/MCWalkerConfiguration.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/Minimize.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/OhmmsBlas.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/OhmmsInfo.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/OhmmsInform.Po@am__quote@
@ -582,24 +576,6 @@ sysutil.lo: Platforms/sysutil.cpp
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(LIBTOOL) --mode=compile $(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o sysutil.lo `test -f 'Platforms/sysutil.cpp' || echo '$(srcdir)/'`Platforms/sysutil.cpp
Minimize.o: Optimize/Minimize.cpp
@AMDEP_TRUE@ source='Optimize/Minimize.cpp' object='Minimize.o' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/Minimize.Po' tmpdepfile='$(DEPDIR)/Minimize.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o Minimize.o `test -f 'Optimize/Minimize.cpp' || echo '$(srcdir)/'`Optimize/Minimize.cpp
Minimize.obj: Optimize/Minimize.cpp
@AMDEP_TRUE@ source='Optimize/Minimize.cpp' object='Minimize.obj' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/Minimize.Po' tmpdepfile='$(DEPDIR)/Minimize.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o Minimize.obj `cygpath -w Optimize/Minimize.cpp`
Minimize.lo: Optimize/Minimize.cpp
@AMDEP_TRUE@ source='Optimize/Minimize.cpp' object='Minimize.lo' libtool=yes @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/Minimize.Plo' tmpdepfile='$(DEPDIR)/Minimize.TPlo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(LIBTOOL) --mode=compile $(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o Minimize.lo `test -f 'Optimize/Minimize.cpp' || echo '$(srcdir)/'`Optimize/Minimize.cpp
OhmmsBlas.o: Numerics/OhmmsBlas.cpp
@AMDEP_TRUE@ source='Numerics/OhmmsBlas.cpp' object='OhmmsBlas.o' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/OhmmsBlas.Po' tmpdepfile='$(DEPDIR)/OhmmsBlas.TPo' @AMDEPBACKSLASH@
@ -654,42 +630,6 @@ Uniform3DGridLayout.lo: Lattice/Uniform3DGridLayout.cpp
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(LIBTOOL) --mode=compile $(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o Uniform3DGridLayout.lo `test -f 'Lattice/Uniform3DGridLayout.cpp' || echo '$(srcdir)/'`Lattice/Uniform3DGridLayout.cpp
KContainer.o: LongRange/KContainer.cpp
@AMDEP_TRUE@ source='LongRange/KContainer.cpp' object='KContainer.o' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/KContainer.Po' tmpdepfile='$(DEPDIR)/KContainer.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o KContainer.o `test -f 'LongRange/KContainer.cpp' || echo '$(srcdir)/'`LongRange/KContainer.cpp
KContainer.obj: LongRange/KContainer.cpp
@AMDEP_TRUE@ source='LongRange/KContainer.cpp' object='KContainer.obj' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/KContainer.Po' tmpdepfile='$(DEPDIR)/KContainer.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o KContainer.obj `cygpath -w LongRange/KContainer.cpp`
KContainer.lo: LongRange/KContainer.cpp
@AMDEP_TRUE@ source='LongRange/KContainer.cpp' object='KContainer.lo' libtool=yes @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/KContainer.Plo' tmpdepfile='$(DEPDIR)/KContainer.TPlo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(LIBTOOL) --mode=compile $(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o KContainer.lo `test -f 'LongRange/KContainer.cpp' || echo '$(srcdir)/'`LongRange/KContainer.cpp
StructFact.o: LongRange/StructFact.cpp
@AMDEP_TRUE@ source='LongRange/StructFact.cpp' object='StructFact.o' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/StructFact.Po' tmpdepfile='$(DEPDIR)/StructFact.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o StructFact.o `test -f 'LongRange/StructFact.cpp' || echo '$(srcdir)/'`LongRange/StructFact.cpp
StructFact.obj: LongRange/StructFact.cpp
@AMDEP_TRUE@ source='LongRange/StructFact.cpp' object='StructFact.obj' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/StructFact.Po' tmpdepfile='$(DEPDIR)/StructFact.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o StructFact.obj `cygpath -w LongRange/StructFact.cpp`
StructFact.lo: LongRange/StructFact.cpp
@AMDEP_TRUE@ source='LongRange/StructFact.cpp' object='StructFact.lo' libtool=yes @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/StructFact.Plo' tmpdepfile='$(DEPDIR)/StructFact.TPlo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(LIBTOOL) --mode=compile $(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o StructFact.lo `test -f 'LongRange/StructFact.cpp' || echo '$(srcdir)/'`LongRange/StructFact.cpp
ParticleSet.BC.o: Particle/ParticleSet.BC.cpp
@AMDEP_TRUE@ source='Particle/ParticleSet.BC.cpp' object='ParticleSet.BC.o' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/ParticleSet.BC.Po' tmpdepfile='$(DEPDIR)/ParticleSet.BC.TPo' @AMDEPBACKSLASH@
@ -834,6 +774,42 @@ HDFParticleIO.lo: ParticleIO/HDFParticleIO.cpp
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(LIBTOOL) --mode=compile $(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o HDFParticleIO.lo `test -f 'ParticleIO/HDFParticleIO.cpp' || echo '$(srcdir)/'`ParticleIO/HDFParticleIO.cpp
KContainer.o: LongRange/KContainer.cpp
@AMDEP_TRUE@ source='LongRange/KContainer.cpp' object='KContainer.o' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/KContainer.Po' tmpdepfile='$(DEPDIR)/KContainer.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o KContainer.o `test -f 'LongRange/KContainer.cpp' || echo '$(srcdir)/'`LongRange/KContainer.cpp
KContainer.obj: LongRange/KContainer.cpp
@AMDEP_TRUE@ source='LongRange/KContainer.cpp' object='KContainer.obj' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/KContainer.Po' tmpdepfile='$(DEPDIR)/KContainer.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o KContainer.obj `cygpath -w LongRange/KContainer.cpp`
KContainer.lo: LongRange/KContainer.cpp
@AMDEP_TRUE@ source='LongRange/KContainer.cpp' object='KContainer.lo' libtool=yes @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/KContainer.Plo' tmpdepfile='$(DEPDIR)/KContainer.TPlo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(LIBTOOL) --mode=compile $(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o KContainer.lo `test -f 'LongRange/KContainer.cpp' || echo '$(srcdir)/'`LongRange/KContainer.cpp
StructFact.o: LongRange/StructFact.cpp
@AMDEP_TRUE@ source='LongRange/StructFact.cpp' object='StructFact.o' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/StructFact.Po' tmpdepfile='$(DEPDIR)/StructFact.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o StructFact.o `test -f 'LongRange/StructFact.cpp' || echo '$(srcdir)/'`LongRange/StructFact.cpp
StructFact.obj: LongRange/StructFact.cpp
@AMDEP_TRUE@ source='LongRange/StructFact.cpp' object='StructFact.obj' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/StructFact.Po' tmpdepfile='$(DEPDIR)/StructFact.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o StructFact.obj `cygpath -w LongRange/StructFact.cpp`
StructFact.lo: LongRange/StructFact.cpp
@AMDEP_TRUE@ source='LongRange/StructFact.cpp' object='StructFact.lo' libtool=yes @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/StructFact.Plo' tmpdepfile='$(DEPDIR)/StructFact.TPlo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(LIBTOOL) --mode=compile $(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o StructFact.lo `test -f 'LongRange/StructFact.cpp' || echo '$(srcdir)/'`LongRange/StructFact.cpp
QMCHamiltonian.o: QMCHamiltonians/QMCHamiltonian.cpp
@AMDEP_TRUE@ source='QMCHamiltonians/QMCHamiltonian.cpp' object='QMCHamiltonian.o' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/QMCHamiltonian.Po' tmpdepfile='$(DEPDIR)/QMCHamiltonian.TPo' @AMDEPBACKSLASH@

6
src/Optimize/CGOptimization.h
View File

@ -267,13 +267,13 @@ void CGOptimization<T>::reset() {
template<class T>
bool CGOptimization<T>::put(xmlNodePtr cur) {
ParameterSet p;
p.add(NumSteps,"min_steps","none");
p.add(NumSteps,"max_steps","none");
p.add(CostTol,"tolerance","none");
p.add(GradTol,"tolerance_g","none");
p.add(GammaTol,"tolerance_cg","none");
p.add(this->LambdaMax,"stepsize","none");
p.add(Displacement,"epsilon","none");
p.add(this->ITMAX,"brent_steps","none");
p.add(this->LambdaMax,"stepsize","none");
p.add(this->ITMAX,"max_linemin","none");
p.put(cur);
return true;
}

2
src/Optimize/DampedDynamics.h
View File

@ -227,7 +227,7 @@ void DampedDynamics<T>::reset() {
template<class T>
bool DampedDynamics<T>::put(xmlNodePtr cur) {
ParameterSet p;
p.add(NumSteps,"min_steps","scalar");
p.add(NumSteps,"max_steps","int");
p.add(CostTol,"tolerance","scalar");
p.add(GradTol,"tolerance_g","scalar");
p.add(Displacement,"epsilon","scalar");

2
src/Optimize/GSLMinimize.cpp
View File

@ -121,7 +121,7 @@ bool GSLConjugateGradient::put(xmlNodePtr cur) {
p.add(epsilon,"epsilon","scalar");
p.add(StepSize,"stepsize","scalar");
p.add(Tolerance,"tolerance","scalar");
p.add(MaxCGStep,"min_steps","int");
p.add(MaxCGStep,"max_steps","int");
p.put(cur);
return true;
}

BIN
src/QMCApp/Makefile.am
View File

Binary file not shown.

419
src/QMCApp/Makefile.in
View File

@ -124,14 +124,16 @@ QMC_COMMON_SRCS = \
../QMCWaveFunctions/AtomicOrbitals/HFAtomicSTOSetBuilder.cpp \
../QMCWaveFunctions/AtomicOrbitals/HeSTOClementiRottie.cpp\
../QMCWaveFunctions/MolecularOrbitals/STOMolecularOrbitals.cpp\
../QMCWaveFunctions/MolecularOrbitals/GTOMolecularOrbitals.cpp\
../QMCWaveFunctions/MolecularOrbitals/GTOMolecularOrbitals.cpp \
../QMCWaveFunctions/MolecularOrbitals/RGFBuilderBase.cpp\
../QMCWaveFunctions/MolecularOrbitals/GTO2GridBuilder.cpp\
../QMCWaveFunctions/MolecularOrbitals/Any2GridBuilder.cpp\
../QMCWaveFunctions/MolecularOrbitals/STO2GridBuilder.cpp\
../QMCWaveFunctions/MolecularOrbitals/GTO2GridBuilder.cpp \
../QMCWaveFunctions/MolecularOrbitals/Any2GridBuilder.cpp \
../QMCWaveFunctions/MolecularOrbitals/NumericalRGFBuilder.cpp\
../QMCWaveFunctions/MolecularOrbitals/GridMolecularOrbitals.cpp\
../QMCWaveFunctions/MolecularOrbitals/MolecularOrbitalBuilder.cpp\
../QMCWaveFunctions/MolecularOrbitals/NumericalMolecularOrbitals.cpp\
../QMCWaveFunctions/ElectronGasOrbitalBuilder.cpp \
../QMCHamiltonians/LocalPPotential.cpp\
../QMCHamiltonians/NonLocalPPotential.cpp\
../QMCHamiltonians/LocalCorePolPotential.cpp \
@ -139,20 +141,25 @@ QMC_COMMON_SRCS = \
QMC_DRIVERS = \
../QMCDrivers/SimpleFixedNodeBranch.cpp\
../QMCDrivers/QMCDriver.cpp\
../QMCDrivers/DummyQMC.cpp\
../QMCDrivers/VMC.cpp\
../QMCDrivers/VMCParticleByParticle.cpp\
../QMCDrivers/QMCOptimize.cpp\
../QMCDrivers/MolecuDMC.cpp\
../QMCDrivers/DMCParticleByParticle.cpp\
../QMCDrivers/ReptationMC.cpp\
../QMCDrivers/PolymerEstimator.cpp\
../QMCDrivers/WalkerControlBase.cpp\
../QMCDrivers/QMCOptimize.cpp\
../QMCDrivers/QMCCostFunction.cpp\
../QMCDrivers/VMCMultiple.cpp\
../QMCDrivers/VMCPbyPMultiple.cpp\
../QMCDrivers/RQMCMultiple.cpp\
../Estimators/ScalarEstimatorManager.cpp\
../Estimators/MultipleEnergyEstimator.cpp
../Estimators/MultipleEnergyEstimator.cpp \
../QMCDrivers/RQMCMultiple.cpp\
../QMCDrivers/MultiChain.cpp\
../QMCDrivers/MultiChainIO.cpp\
../QMCDrivers/PolymerEstimator.cpp\
../QMCDrivers/ReptationMC.cpp
QMC_APP = \
@ -184,20 +191,24 @@ PROGRAMS = $(bin_PROGRAMS)
am__objects_1 = OrbitalBuilderBase.$(OBJEXT) HFAtomicSTOSet.$(OBJEXT) \
HFAtomicSTOSetBuilder.$(OBJEXT) HeSTOClementiRottie.$(OBJEXT) \
STOMolecularOrbitals.$(OBJEXT) GTOMolecularOrbitals.$(OBJEXT) \
RGFBuilderBase.$(OBJEXT) GTO2GridBuilder.$(OBJEXT) \
Any2GridBuilder.$(OBJEXT) NumericalRGFBuilder.$(OBJEXT) \
GridMolecularOrbitals.$(OBJEXT) \
RGFBuilderBase.$(OBJEXT) STO2GridBuilder.$(OBJEXT) \
GTO2GridBuilder.$(OBJEXT) Any2GridBuilder.$(OBJEXT) \
NumericalRGFBuilder.$(OBJEXT) GridMolecularOrbitals.$(OBJEXT) \
MolecularOrbitalBuilder.$(OBJEXT) \
NumericalMolecularOrbitals.$(OBJEXT) LocalPPotential.$(OBJEXT) \
NumericalMolecularOrbitals.$(OBJEXT) \
ElectronGasOrbitalBuilder.$(OBJEXT) LocalPPotential.$(OBJEXT) \
NonLocalPPotential.$(OBJEXT) LocalCorePolPotential.$(OBJEXT) \
LPQHIBasis.$(OBJEXT)
am__objects_2 = QMCDriver.$(OBJEXT) DummyQMC.$(OBJEXT) VMC.$(OBJEXT) \
VMCParticleByParticle.$(OBJEXT) QMCOptimize.$(OBJEXT) \
MolecuDMC.$(OBJEXT) DMCParticleByParticle.$(OBJEXT) \
ReptationMC.$(OBJEXT) PolymerEstimator.$(OBJEXT) \
am__objects_2 = SimpleFixedNodeBranch.$(OBJEXT) QMCDriver.$(OBJEXT) \
DummyQMC.$(OBJEXT) VMC.$(OBJEXT) \
VMCParticleByParticle.$(OBJEXT) MolecuDMC.$(OBJEXT) \
DMCParticleByParticle.$(OBJEXT) WalkerControlBase.$(OBJEXT) \
QMCOptimize.$(OBJEXT) QMCCostFunction.$(OBJEXT) \
VMCMultiple.$(OBJEXT) VMCPbyPMultiple.$(OBJEXT) \
RQMCMultiple.$(OBJEXT) ScalarEstimatorManager.$(OBJEXT) \
MultipleEnergyEstimator.$(OBJEXT)
ScalarEstimatorManager.$(OBJEXT) \
MultipleEnergyEstimator.$(OBJEXT) RQMCMultiple.$(OBJEXT) \
MultiChain.$(OBJEXT) MultiChainIO.$(OBJEXT) \
PolymerEstimator.$(OBJEXT) ReptationMC.$(OBJEXT)
am__objects_3 = ParticleSetPool.$(OBJEXT) WaveFunctionPool.$(OBJEXT) \
HamiltonianPool.$(OBJEXT) InitMolecularSystem.$(OBJEXT) \
QMCAppBase.$(OBJEXT) QMCMain.$(OBJEXT) qmcapp.$(OBJEXT)
@ -213,6 +224,7 @@ am__depfiles_maybe = depfiles
@AMDEP_TRUE@DEP_FILES = ./$(DEPDIR)/Any2GridBuilder.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/DMCParticleByParticle.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/DummyQMC.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/ElectronGasOrbitalBuilder.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/GTO2GridBuilder.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/GTOMolecularOrbitals.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/GridMolecularOrbitals.Po \
@ -226,6 +238,8 @@ am__depfiles_maybe = depfiles
@AMDEP_TRUE@ ./$(DEPDIR)/LocalPPotential.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/MolecuDMC.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/MolecularOrbitalBuilder.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/MultiChain.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/MultiChainIO.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/MultipleEnergyEstimator.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/NonLocalPPotential.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/NumericalMolecularOrbitals.Po \
@ -233,16 +247,21 @@ am__depfiles_maybe = depfiles
@AMDEP_TRUE@ ./$(DEPDIR)/OrbitalBuilderBase.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/ParticleSetPool.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/PolymerEstimator.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/QMCAppBase.Po ./$(DEPDIR)/QMCDriver.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/QMCMain.Po ./$(DEPDIR)/QMCOptimize.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/QMCAppBase.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/QMCCostFunction.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/QMCDriver.Po ./$(DEPDIR)/QMCMain.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/QMCOptimize.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/RGFBuilderBase.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/RQMCMultiple.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/ReptationMC.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/STO2GridBuilder.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/STOMolecularOrbitals.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/ScalarEstimatorManager.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/SimpleFixedNodeBranch.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/VMC.Po ./$(DEPDIR)/VMCMultiple.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/VMCParticleByParticle.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/VMCPbyPMultiple.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/WalkerControlBase.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/WaveFunctionPool.Po \
@AMDEP_TRUE@ ./$(DEPDIR)/qmcapp.Po
CXXCOMPILE = $(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) \
@ -308,6 +327,8 @@ GTOMolecularOrbitals.$(OBJEXT): \
../QMCWaveFunctions/MolecularOrbitals/GTOMolecularOrbitals.cpp
RGFBuilderBase.$(OBJEXT): \
../QMCWaveFunctions/MolecularOrbitals/RGFBuilderBase.cpp
STO2GridBuilder.$(OBJEXT): \
../QMCWaveFunctions/MolecularOrbitals/STO2GridBuilder.cpp
GTO2GridBuilder.$(OBJEXT): \
../QMCWaveFunctions/MolecularOrbitals/GTO2GridBuilder.cpp
Any2GridBuilder.$(OBJEXT): \
@ -320,27 +341,34 @@ MolecularOrbitalBuilder.$(OBJEXT): \
../QMCWaveFunctions/MolecularOrbitals/MolecularOrbitalBuilder.cpp
NumericalMolecularOrbitals.$(OBJEXT): \
../QMCWaveFunctions/MolecularOrbitals/NumericalMolecularOrbitals.cpp
ElectronGasOrbitalBuilder.$(OBJEXT): \
../QMCWaveFunctions/ElectronGasOrbitalBuilder.cpp
LocalPPotential.$(OBJEXT): ../QMCHamiltonians/LocalPPotential.cpp
NonLocalPPotential.$(OBJEXT): ../QMCHamiltonians/NonLocalPPotential.cpp
LocalCorePolPotential.$(OBJEXT): \
../QMCHamiltonians/LocalCorePolPotential.cpp
LPQHIBasis.$(OBJEXT): ../LongRange/LPQHIBasis.cpp
SimpleFixedNodeBranch.$(OBJEXT): ../QMCDrivers/SimpleFixedNodeBranch.cpp
QMCDriver.$(OBJEXT): ../QMCDrivers/QMCDriver.cpp
DummyQMC.$(OBJEXT): ../QMCDrivers/DummyQMC.cpp
VMC.$(OBJEXT): ../QMCDrivers/VMC.cpp
VMCParticleByParticle.$(OBJEXT): ../QMCDrivers/VMCParticleByParticle.cpp
QMCOptimize.$(OBJEXT): ../QMCDrivers/QMCOptimize.cpp
MolecuDMC.$(OBJEXT): ../QMCDrivers/MolecuDMC.cpp
DMCParticleByParticle.$(OBJEXT): ../QMCDrivers/DMCParticleByParticle.cpp
ReptationMC.$(OBJEXT): ../QMCDrivers/ReptationMC.cpp
PolymerEstimator.$(OBJEXT): ../QMCDrivers/PolymerEstimator.cpp
WalkerControlBase.$(OBJEXT): ../QMCDrivers/WalkerControlBase.cpp
QMCOptimize.$(OBJEXT): ../QMCDrivers/QMCOptimize.cpp
QMCCostFunction.$(OBJEXT): ../QMCDrivers/QMCCostFunction.cpp
VMCMultiple.$(OBJEXT): ../QMCDrivers/VMCMultiple.cpp
VMCPbyPMultiple.$(OBJEXT): ../QMCDrivers/VMCPbyPMultiple.cpp
RQMCMultiple.$(OBJEXT): ../QMCDrivers/RQMCMultiple.cpp
ScalarEstimatorManager.$(OBJEXT): \
../Estimators/ScalarEstimatorManager.cpp
MultipleEnergyEstimator.$(OBJEXT): \
../Estimators/MultipleEnergyEstimator.cpp
RQMCMultiple.$(OBJEXT): ../QMCDrivers/RQMCMultiple.cpp
MultiChain.$(OBJEXT): ../QMCDrivers/MultiChain.cpp
MultiChainIO.$(OBJEXT): ../QMCDrivers/MultiChainIO.cpp
PolymerEstimator.$(OBJEXT): ../QMCDrivers/PolymerEstimator.cpp
ReptationMC.$(OBJEXT): ../QMCDrivers/ReptationMC.cpp
qmcapp$(EXEEXT): $(qmcapp_OBJECTS) $(qmcapp_DEPENDENCIES)
@rm -f qmcapp$(EXEEXT)
$(CXXLINK) $(qmcapp_LDFLAGS) $(qmcapp_OBJECTS) $(qmcapp_LDADD) $(LIBS)
@ -354,6 +382,7 @@ distclean-compile:
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/Any2GridBuilder.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/DMCParticleByParticle.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/DummyQMC.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/ElectronGasOrbitalBuilder.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/GTO2GridBuilder.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/GTOMolecularOrbitals.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/GridMolecularOrbitals.Po@am__quote@
@ -367,6 +396,8 @@ distclean-compile:
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/LocalPPotential.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/MolecuDMC.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/MolecularOrbitalBuilder.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/MultiChain.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/MultiChainIO.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/MultipleEnergyEstimator.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/NonLocalPPotential.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/NumericalMolecularOrbitals.Po@am__quote@
@ -375,18 +406,22 @@ distclean-compile:
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/ParticleSetPool.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/PolymerEstimator.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/QMCAppBase.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/QMCCostFunction.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/QMCDriver.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/QMCMain.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/QMCOptimize.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/RGFBuilderBase.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/RQMCMultiple.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/ReptationMC.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/STO2GridBuilder.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/STOMolecularOrbitals.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/ScalarEstimatorManager.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/SimpleFixedNodeBranch.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/VMC.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/VMCMultiple.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/VMCParticleByParticle.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/VMCPbyPMultiple.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/WalkerControlBase.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/WaveFunctionPool.Po@am__quote@
@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/qmcapp.Po@am__quote@
@ -537,6 +572,24 @@ RGFBuilderBase.lo: ../QMCWaveFunctions/MolecularOrbitals/RGFBuilderBase.cpp
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(LIBTOOL) --mode=compile $(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o RGFBuilderBase.lo `test -f '../QMCWaveFunctions/MolecularOrbitals/RGFBuilderBase.cpp' || echo '$(srcdir)/'`../QMCWaveFunctions/MolecularOrbitals/RGFBuilderBase.cpp
STO2GridBuilder.o: ../QMCWaveFunctions/MolecularOrbitals/STO2GridBuilder.cpp
@AMDEP_TRUE@ source='../QMCWaveFunctions/MolecularOrbitals/STO2GridBuilder.cpp' object='STO2GridBuilder.o' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/STO2GridBuilder.Po' tmpdepfile='$(DEPDIR)/STO2GridBuilder.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o STO2GridBuilder.o `test -f '../QMCWaveFunctions/MolecularOrbitals/STO2GridBuilder.cpp' || echo '$(srcdir)/'`../QMCWaveFunctions/MolecularOrbitals/STO2GridBuilder.cpp
STO2GridBuilder.obj: ../QMCWaveFunctions/MolecularOrbitals/STO2GridBuilder.cpp
@AMDEP_TRUE@ source='../QMCWaveFunctions/MolecularOrbitals/STO2GridBuilder.cpp' object='STO2GridBuilder.obj' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/STO2GridBuilder.Po' tmpdepfile='$(DEPDIR)/STO2GridBuilder.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o STO2GridBuilder.obj `cygpath -w ../QMCWaveFunctions/MolecularOrbitals/STO2GridBuilder.cpp`
STO2GridBuilder.lo: ../QMCWaveFunctions/MolecularOrbitals/STO2GridBuilder.cpp
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@ -789,24 +878,6 @@ VMCParticleByParticle.lo: ../QMCDrivers/VMCParticleByParticle.cpp
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$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o RQMCMultiple.o `test -f '../QMCDrivers/RQMCMultiple.cpp' || echo '$(srcdir)/'`../QMCDrivers/RQMCMultiple.cpp
RQMCMultiple.obj: ../QMCDrivers/RQMCMultiple.cpp
@AMDEP_TRUE@ source='../QMCDrivers/RQMCMultiple.cpp' object='RQMCMultiple.obj' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/RQMCMultiple.Po' tmpdepfile='$(DEPDIR)/RQMCMultiple.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o RQMCMultiple.obj `cygpath -w ../QMCDrivers/RQMCMultiple.cpp`
RQMCMultiple.lo: ../QMCDrivers/RQMCMultiple.cpp
@AMDEP_TRUE@ source='../QMCDrivers/RQMCMultiple.cpp' object='RQMCMultiple.lo' libtool=yes @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/RQMCMultiple.Plo' tmpdepfile='$(DEPDIR)/RQMCMultiple.TPlo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(LIBTOOL) --mode=compile $(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o RQMCMultiple.lo `test -f '../QMCDrivers/RQMCMultiple.cpp' || echo '$(srcdir)/'`../QMCDrivers/RQMCMultiple.cpp
MultiChain.o: ../QMCDrivers/MultiChain.cpp
@AMDEP_TRUE@ source='../QMCDrivers/MultiChain.cpp' object='MultiChain.o' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/MultiChain.Po' tmpdepfile='$(DEPDIR)/MultiChain.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o MultiChain.o `test -f '../QMCDrivers/MultiChain.cpp' || echo '$(srcdir)/'`../QMCDrivers/MultiChain.cpp
MultiChain.obj: ../QMCDrivers/MultiChain.cpp
@AMDEP_TRUE@ source='../QMCDrivers/MultiChain.cpp' object='MultiChain.obj' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/MultiChain.Po' tmpdepfile='$(DEPDIR)/MultiChain.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o MultiChain.obj `cygpath -w ../QMCDrivers/MultiChain.cpp`
MultiChain.lo: ../QMCDrivers/MultiChain.cpp
@AMDEP_TRUE@ source='../QMCDrivers/MultiChain.cpp' object='MultiChain.lo' libtool=yes @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/MultiChain.Plo' tmpdepfile='$(DEPDIR)/MultiChain.TPlo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(LIBTOOL) --mode=compile $(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o MultiChain.lo `test -f '../QMCDrivers/MultiChain.cpp' || echo '$(srcdir)/'`../QMCDrivers/MultiChain.cpp
MultiChainIO.o: ../QMCDrivers/MultiChainIO.cpp
@AMDEP_TRUE@ source='../QMCDrivers/MultiChainIO.cpp' object='MultiChainIO.o' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/MultiChainIO.Po' tmpdepfile='$(DEPDIR)/MultiChainIO.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o MultiChainIO.o `test -f '../QMCDrivers/MultiChainIO.cpp' || echo '$(srcdir)/'`../QMCDrivers/MultiChainIO.cpp
MultiChainIO.obj: ../QMCDrivers/MultiChainIO.cpp
@AMDEP_TRUE@ source='../QMCDrivers/MultiChainIO.cpp' object='MultiChainIO.obj' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/MultiChainIO.Po' tmpdepfile='$(DEPDIR)/MultiChainIO.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o MultiChainIO.obj `cygpath -w ../QMCDrivers/MultiChainIO.cpp`
MultiChainIO.lo: ../QMCDrivers/MultiChainIO.cpp
@AMDEP_TRUE@ source='../QMCDrivers/MultiChainIO.cpp' object='MultiChainIO.lo' libtool=yes @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/MultiChainIO.Plo' tmpdepfile='$(DEPDIR)/MultiChainIO.TPlo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(LIBTOOL) --mode=compile $(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o MultiChainIO.lo `test -f '../QMCDrivers/MultiChainIO.cpp' || echo '$(srcdir)/'`../QMCDrivers/MultiChainIO.cpp
PolymerEstimator.o: ../QMCDrivers/PolymerEstimator.cpp
@AMDEP_TRUE@ source='../QMCDrivers/PolymerEstimator.cpp' object='PolymerEstimator.o' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/PolymerEstimator.Po' tmpdepfile='$(DEPDIR)/PolymerEstimator.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o PolymerEstimator.o `test -f '../QMCDrivers/PolymerEstimator.cpp' || echo '$(srcdir)/'`../QMCDrivers/PolymerEstimator.cpp
PolymerEstimator.obj: ../QMCDrivers/PolymerEstimator.cpp
@AMDEP_TRUE@ source='../QMCDrivers/PolymerEstimator.cpp' object='PolymerEstimator.obj' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/PolymerEstimator.Po' tmpdepfile='$(DEPDIR)/PolymerEstimator.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o PolymerEstimator.obj `cygpath -w ../QMCDrivers/PolymerEstimator.cpp`
PolymerEstimator.lo: ../QMCDrivers/PolymerEstimator.cpp
@AMDEP_TRUE@ source='../QMCDrivers/PolymerEstimator.cpp' object='PolymerEstimator.lo' libtool=yes @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/PolymerEstimator.Plo' tmpdepfile='$(DEPDIR)/PolymerEstimator.TPlo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(LIBTOOL) --mode=compile $(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o PolymerEstimator.lo `test -f '../QMCDrivers/PolymerEstimator.cpp' || echo '$(srcdir)/'`../QMCDrivers/PolymerEstimator.cpp
ReptationMC.o: ../QMCDrivers/ReptationMC.cpp
@AMDEP_TRUE@ source='../QMCDrivers/ReptationMC.cpp' object='ReptationMC.o' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/ReptationMC.Po' tmpdepfile='$(DEPDIR)/ReptationMC.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o ReptationMC.o `test -f '../QMCDrivers/ReptationMC.cpp' || echo '$(srcdir)/'`../QMCDrivers/ReptationMC.cpp
ReptationMC.obj: ../QMCDrivers/ReptationMC.cpp
@AMDEP_TRUE@ source='../QMCDrivers/ReptationMC.cpp' object='ReptationMC.obj' libtool=no @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/ReptationMC.Po' tmpdepfile='$(DEPDIR)/ReptationMC.TPo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o ReptationMC.obj `cygpath -w ../QMCDrivers/ReptationMC.cpp`
ReptationMC.lo: ../QMCDrivers/ReptationMC.cpp
@AMDEP_TRUE@ source='../QMCDrivers/ReptationMC.cpp' object='ReptationMC.lo' libtool=yes @AMDEPBACKSLASH@
@AMDEP_TRUE@ depfile='$(DEPDIR)/ReptationMC.Plo' tmpdepfile='$(DEPDIR)/ReptationMC.TPlo' @AMDEPBACKSLASH@
@AMDEP_TRUE@ $(CXXDEPMODE) $(depcomp) @AMDEPBACKSLASH@
$(LIBTOOL) --mode=compile $(CXX) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_CXXFLAGS) $(CXXFLAGS) -c -o ReptationMC.lo `test -f '../QMCDrivers/ReptationMC.cpp' || echo '$(srcdir)/'`../QMCDrivers/ReptationMC.cpp
CXXDEPMODE = @CXXDEPMODE@
mostlyclean-libtool:
@ -1028,7 +1189,94 @@ distdir: $(DISTFILES)
dir="/$$dir"; \
$(mkinstalldirs) "$(distdir)$$dir"; \
else \
diinstall-exec-am install-info install-info-am \
dir=''; \
fi; \
if test -d $$d/$$file; then \
if test -d $(srcdir)/$$file && test $$d != $(srcdir); then \
cp -pR $(srcdir)/$$file $(distdir)$$dir || exit 1; \
fi; \
cp -pR $$d/$$file $(distdir)$$dir || exit 1; \
else \
test -f $(distdir)/$$file \
|| cp -p $$d/$$file $(distdir)/$$file \
|| exit 1; \
fi; \
done
check-am: all-am
check: check-am
all-am: Makefile $(PROGRAMS)
installdirs:
$(mkinstalldirs) $(DESTDIR)$(bindir)
install: install-am
install-exec: install-exec-am
install-data: install-data-am
uninstall: uninstall-am
install-am: all-am
@$(MAKE) $(AM_MAKEFLAGS) install-exec-am install-data-am
installcheck: installcheck-am
install-strip:
$(MAKE) $(AM_MAKEFLAGS) INSTALL_PROGRAM="$(INSTALL_STRIP_PROGRAM)" \
INSTALL_STRIP_FLAG=-s \
`test -z '$(STRIP)' || \
echo "INSTALL_PROGRAM_ENV=STRIPPROG='$(STRIP)'"` install
mostlyclean-generic:
clean-generic:
distclean-generic:
-rm -f Makefile $(CONFIG_CLEAN_FILES)
maintainer-clean-generic:
@echo "This command is intended for maintainers to use"
@echo "it deletes files that may require special tools to rebuild."
clean: clean-am
clean-am: clean-binPROGRAMS clean-generic clean-libtool mostlyclean-am
distclean: distclean-am
distclean-am: clean-am distclean-compile distclean-depend \
distclean-generic distclean-libtool distclean-tags
dvi: dvi-am
dvi-am:
info: info-am
info-am:
install-data-am:
install-exec-am: install-binPROGRAMS
install-info: install-info-am
install-man:
installcheck-am:
maintainer-clean: maintainer-clean-am
maintainer-clean-am: distclean-am maintainer-clean-generic
mostlyclean: mostlyclean-am
mostlyclean-am: mostlyclean-compile mostlyclean-generic \
mostlyclean-libtool
uninstall-am: uninstall-binPROGRAMS uninstall-info-am
.PHONY: GTAGS all all-am check check-am clean clean-binPROGRAMS \
clean-generic clean-libtool distclean distclean-compile \
distclean-depend distclean-generic distclean-libtool \
distclean-tags distdir dvi dvi-am info info-am install \
install-am install-binPROGRAMS install-data install-data-am \
install-exec install-exec-am install-info install-info-am \
install-man install-strip installcheck installcheck-am \
installdirs maintainer-clean maintainer-clean-generic \
mostlyclean mostlyclean-compile mostlyclean-generic \
@ -1038,4 +1286,3 @@ distdir: $(DISTFILES)
# Tell versions [3.59,3.63) of GNU make to not export all variables.
# Otherwise a system limit (for SysV at least) may be exceeded.
.NOEXPORT:

20
src/QMCApp/QMCMain.cpp
View File

@ -267,13 +267,13 @@ namespace qmcplusplus {
bool QMCMain::runQMC(xmlNodePtr cur) {
string what("invalid");
string continue_tag("no");
string append_tag("no");
OhmmsAttributeSet aAttrib;
aAttrib.add(what,"method");
aAttrib.add(continue_tag,"continue");
aAttrib.add(append_tag,"append");
aAttrib.put(cur);
bool continue_run = (continue_tag == "yes");
bool append_run = (append_tag == "yes");
if(qmcDriver) {
if(what == curMethod) {
@ -281,12 +281,12 @@ namespace qmcplusplus {
} else {
delete qmcDriver;
qmcDriver = 0;
//if the current qmc method is different from the previous one, continue_run is set to false
continue_run = false;
//if the current qmc method is different from the previous one, append_run is set to false
append_run = false;
}
}
if(myProject.m_series == 0) continue_run = false;
if(myProject.m_series == 0) append_run = false;
if(qmcDriver == 0) {
///////////////////////////////////////////////
@ -380,15 +380,15 @@ namespace qmcplusplus {
if(qmcDriver) {
//advance the project id
//if it is NOT the first qmc node and qmc/@continue!='yes'
if(!FirstQMC && !continue_run) myProject.advance();
//if it is NOT the first qmc node and qmc/@append!='yes'
if(!FirstQMC && !append_run) myProject.advance();
if(continue_run) {
if(append_run) {
LOGMSG("Continue a QMC simulation " << what << " File Root = " << myProject.CurrentRoot())
} else {
LOGMSG("Starting a QMC simulation " << what << " File Root = " << myProject.CurrentRoot())
}
qmcDriver->setStatus(myProject.CurrentRoot(),PrevConfigFile, continue_run);
qmcDriver->setStatus(myProject.CurrentRoot(),PrevConfigFile, append_run);
qmcDriver->putWalkers(m_walkerset_in);
qmcDriver->process(cur);
qmcDriver->run();

13
src/QMCDrivers/DMCParticleByParticle.cpp
View File

@ -129,17 +129,18 @@ namespace qmcplusplus {
<< setw(20) << static_cast<RealType>(nAllRejected)*totmoves
<< setw(20) << static_cast<RealType>(nNodeCrossing)*totmoves << endl;
HDFWalkerOutput WO(RootName,false,0);
WO.get(W);
WO.write(*branchEngine);
nAccept = 0; nReject = 0;
block++;
} while(block<nBlocks);
//create an output engine: could accumulate the configurations
if(block%Period4CheckPoint == 0) {
HDFWalkerOutput WO(RootName,false,0);
WO.get(W);
WO.write(*branchEngine);
}
} while(block<nBlocks);
Estimators->finalize();
return true;
}

13
src/QMCDrivers/MolecuDMC.cpp
View File

@ -129,13 +129,16 @@ namespace qmcplusplus {
<< " " << Population << endl;
Eest = Estimators->average(0);
//create an output engine: could accumulate the configurations
HDFWalkerOutput WO(RootName,false,0);
WO.get(W);
WO.write(*branchEngine);
nAccept = 0; nReject = 0;
block++;
//create an output engine: could accumulate the configurations
if(block%Period4CheckPoint == 0) {
HDFWalkerOutput WO(RootName,false,0);
WO.get(W);
WO.write(*branchEngine);
}
W.reset();
} while(block<nBlocks);

11
src/QMCDrivers/MultiChainIO.h
View File

@ -20,7 +20,6 @@
#ifndef QMCPLUSPLUS_MULTICHAIN_HDF_IO_H
#define QMCPLUSPLUS_MULTICHAIN_HDF_IO_H
#include "OhmmsData/HDFAttribIO.h"
#include "QMCDrivers/MultiChain.h"
namespace qmcplusplus {
@ -43,11 +42,11 @@ namespace qmcplusplus {
bool get(MultiChain&);
template<class CT>
bool write(CT& anything) {
anything.write(h_config);
return true;
}
//template<class CT>
//bool write(CT& anything) {
// anything.write(h_config);
// return true;
//}
};

2
src/QMCDrivers/QMCCostFunction.cpp
View File

@ -451,7 +451,7 @@ namespace qmcplusplus {
putContent(w_en,cset[i]);
else if(pname == "variance")
putContent(w_var,cset[i]);
else if(pname == "delta")
else if(pname == "difference")
putContent(w_abs,cset[i]);
}
}

58
src/QMCDrivers/QMCDriver.cpp
View File

@ -33,8 +33,8 @@ namespace qmcplusplus {
QMCDriver::QMCDriver(MCWalkerConfiguration& w,
TrialWaveFunction& psi,
QMCHamiltonian& h):
AppendRun(false),pStride(false),CurrentStep(0),
nBlocks(100), nSteps(1000),
AppendRun(false),Period4CheckPoint(1), Period4WalkerDump(0),
CurrentStep(0), nBlocks(100), nSteps(1000),
nAccept(0), nReject(0), nTargetWalkers(0), AcceptIndex(-1),
Tau(0.001), qmcNode(NULL),
QMCType("invalid"), h5FileRoot("invalid"),
@ -46,6 +46,7 @@ namespace qmcplusplus {
m_param.add(nTargetWalkers,"walkers","int");
m_param.add(CurrentStep,"current","int");
m_param.add(Tau,"Tau","AU");
m_param.add(Tau,"timestep","AU");
//add each QMCHamiltonianBase to W.PropertyList so that averages can be taken
H.add2WalkerProperty(W);
@ -261,6 +262,38 @@ namespace qmcplusplus {
}
}
void QMCDriver::recordWalkerConfigurations(int block) {
//if Period4WalkerDump>0, record works as the checkpoint
if(Period4WalkerDump>0) {
if(block%Period4WalkerDump == 0) {
int now=block/Period4WalkerDump-1;
bool appendWalker= AppendRun || now>0;
//HDFWalkerOutput WO(RootName,appendWalker, block-1);
HDFWalkerOutput WO(RootName,appendWalker, now);
WO.get(W);
}
} else {
if(block%Period4CheckPoint == 0) {
HDFWalkerOutput WO(RootName,false,0);
WO.get(W);
}
}
}
bool QMCDriver::finalize(int block) {
branchEngine->update(W.getActiveWalkers(), Estimators->average(0));
int nconf= (Period4WalkerDump>0) ? block/Period4WalkerDump:1;
HDFWalkerOutput WOextra(RootName,true,nconf);
WOextra.write(*branchEngine);
Estimators->finalize();
return true;
}
/** Add walkers to the end of the ensemble of walkers.
*@param nwalkers number of walkers to add
*@return true, if the walker configuration is not empty.
@ -330,6 +363,9 @@ namespace qmcplusplus {
int defaultw = 100;
int targetw = 0;
Period4WalkerDump=0;
Period4CheckPoint=1;
if(cur) {
//initialize the parameter set
@ -340,17 +376,14 @@ namespace qmcplusplus {
while(tcur != NULL) {
string cname((const char*)(tcur->name));
if(cname == "record") {
int stemp(-1);
const xmlChar* aptr=xmlGetProp(tcur,(const xmlChar*)"stride");
if(aptr) stemp = atoi((const char*)aptr);
if(stemp >= 0){
pStride = true;
LOGMSG(" Append walker ensemble every block.")
} else {
pStride = false;
LOGMSG(" Overwrite walker ensemble every block.")
}
}
if(aptr) Period4WalkerDump = atoi((const char*)aptr);
aptr=xmlGetProp(tcur,(const xmlChar*)"period");
if(aptr) Period4WalkerDump = atoi((const char*)aptr);
} else if(cname == "checkpoint") {
const xmlChar* aptr=xmlGetProp(tcur,(const xmlChar*)"period");
if(aptr) Period4CheckPoint = atoi((const char*)aptr);
}
tcur=tcur->next;
}
}
@ -382,6 +415,7 @@ namespace qmcplusplus {
}
xmlNodePtr QMCDriver::getQMCNode() {
xmlNodePtr newqmc = xmlCopyNode(qmcNode,1);
//update current

26
src/QMCDrivers/QMCDriver.h
View File

@ -128,8 +128,17 @@ namespace qmcplusplus {
///flag to append or restart the run
bool AppendRun;
///flag to print walker ensemble
bool pStride;
/** period of dumping walker configurations and everything else for restart
*
* The unit is a block.
*/
int Period4CheckPoint;
/** period of recording walker configurations
*
* Default is 0 indicating that only the last configuration will be saved.
*/
int Period4WalkerDump;
/** bits to classify QMCDriver
*
@ -225,6 +234,19 @@ namespace qmcplusplus {
void updateWalkers();
/** record the walker configurations
* @param block current block
*/
void recordWalkerConfigurations(int block);
/** finalize a qmc section
* @param block current block
*
* Accumulate energy and weight is written to a hdf5 file.
* Finialize the estimators
*/
bool finalize(int block);
};
/**@}*/
}

1
src/QMCDrivers/ReptationMC.cpp
View File

@ -152,7 +152,6 @@ namespace qmcplusplus {
nAccept = 0; nReject = 0;
block++;
if(pStride) WO.get(W);
} while(block<nBlocks);

6
src/QMCDrivers/SimpleFixedNodeBranch.cpp
View File

@ -53,9 +53,9 @@ void SimpleFixedNodeBranch::reset() {
bool SimpleFixedNodeBranch::put(xmlNodePtr cur, OhmmsInform *LogOut){
string toswap("no");
ParameterSet m_param;
m_param.add(E_T,"en_ref","AU");
m_param.add(NumGeneration,"num_gen","int");
m_param.add(MaxCopy,"max_copy","int");
m_param.add(E_T,"ref_energy","AU"); m_param.add(E_T,"en_ref","AU");
m_param.add(NumGeneration,"pop_control","int"); m_param.add(NumGeneration,"num_gen","int");
m_param.add(MaxCopy,"max_branch","int"); m_param.add(MaxCopy,"max_copy","int");
m_param.add(Nideal,"target_walkers","int");
m_param.add(EavgSum,"energy_sum","AU");
m_param.add(WgtSum,"weight_sum","none");

24
src/QMCDrivers/VMC.cpp
View File

@ -21,7 +21,6 @@
#include "Utilities/OhmmsInfo.h"
#include "Particle/MCWalkerConfiguration.h"
#include "Particle/DistanceTable.h"
#include "Particle/HDFWalkerIO.h"
#include "ParticleBase/ParticleUtility.h"
#include "ParticleBase/RandomSeqGenerator.h"
#include "Message/Communicate.h"
@ -67,9 +66,8 @@ namespace qmcplusplus {
double wh=0.0;
IndexType nAcceptTot = 0;
IndexType nRejectTot = 0;
bool appendWalker=false;
int now=0;
do {
IndexType step = 0;
timer.start();
nAccept = 0; nReject=0;
@ -91,15 +89,13 @@ namespace qmcplusplus {
branchEngine->accumulate(Estimators->average(0),1.0);
LogOut->getStream() << "Block " << block << " " << timer.cpu_time() << endl;
if(pStride) {
appendWalker=AppendRun || block>0;
now=block;
}
HDFWalkerOutput WO(RootName,appendWalker, now);
WO.get(W);
nAccept = 0; nReject = 0;
block++;
//record the current configuration
recordWalkerConfigurations(block);
} while(block<nBlocks);
@ -108,14 +104,8 @@ namespace qmcplusplus {
<< static_cast<double>(nAcceptTot)/static_cast<double>(nAcceptTot+nRejectTot)
<< endl;
int nconf= pStride ? block:1;
HDFWalkerOutput WOextra(RootName,true,nconf);
WOextra.write(*branchEngine);
//Evaluate E_T
branchEngine->update(W.getActiveWalkers(), Estimators->average(0));
Estimators->finalize();
return true;
//finalize a qmc section
return finalize(block);
}
/** Advance all the walkers one timstep.

16
src/QMCDrivers/VMCMultiple.cpp
View File

@ -94,7 +94,6 @@ namespace qmcplusplus {
double wh=0.0;
IndexType nAcceptTot = 0;
IndexType nRejectTot = 0;
bool appendwalker=pStride>0;
do {
IndexType step = 0;
timer.start();
@ -116,11 +115,13 @@ namespace qmcplusplus {
LogOut->getStream() << "Block " << block << " " << timer.cpu_time() << endl;
branchEngine->accumulate(Estimators->average(0),1.0);
HDFWalkerOutput WO(RootName,block&&appendwalker, block);
WO.get(W);
nAccept = 0; nReject = 0;
block++;
//record the current configuration
recordWalkerConfigurations(block);
} while(block<nBlocks);
@ -129,13 +130,8 @@ namespace qmcplusplus {
<< static_cast<double>(nAcceptTot)/static_cast<double>(nAcceptTot+nRejectTot)
<< endl;
int nconf= appendwalker ? block:1;
HDFWalkerOutput WOextra(RootName,true,nconf);
WOextra.write(*branchEngine);
Estimators->finalize();
return true;
//finalize a qmc section
return finalize(block);
}
/** Advance all the walkers one timstep.

24
src/QMCDrivers/VMCParticleByParticle.cpp
View File

@ -20,7 +20,6 @@
#include "QMCDrivers/VMCParticleByParticle.h"
#include "Utilities/OhmmsInfo.h"
#include "Particle/MCWalkerConfiguration.h"
#include "Particle/HDFWalkerIO.h"
#include "ParticleBase/ParticleUtility.h"
#include "ParticleBase/RandomSeqGenerator.h"
#include "Message/CommCreate.h"
@ -58,9 +57,6 @@ namespace qmcplusplus {
nAcceptTot = 0;
nRejectTot = 0;
bool appendWalker=false;
int now=0;
do {
IndexType step = 0;
timer.start();
@ -86,31 +82,21 @@ namespace qmcplusplus {
LogOut->getStream() << "Block " << block << " " << timer.cpu_time() << " Fixed_configs "
<< static_cast<RealType>(nAllRejected)/static_cast<RealType>(step*W.getActiveWalkers()) << endl;
if(pStride) {
appendWalker=AppendRun || block>0;
now=block;
}
HDFWalkerOutput WO(RootName,appendWalker, now);
WO.get(W);
nAccept = 0; nReject = 0;
++block;
} while(block<nBlocks);
//record the current configuration
recordWalkerConfigurations(block);
branchEngine->update(W.getActiveWalkers(), Estimators->average(0));
} while(block<nBlocks);
LogOut->getStream()
<< "Ratio = "
<< static_cast<RealType>(nAcceptTot)/static_cast<RealType>(nAcceptTot+nRejectTot)
<< endl;
int nconf= pStride ? block:1;
HDFWalkerOutput WOextra(RootName,true,nconf);
WOextra.write(*branchEngine);
Estimators->finalize();
return true;
//finalize a qmc section
return finalize(block);
}
void VMCParticleByParticle::advanceWalkerByWalker() {

14
src/QMCDrivers/VMCPbyPMultiple.cpp
View File

@ -72,7 +72,6 @@ namespace qmcplusplus {
MCWalkerConfiguration::iterator it;
MCWalkerConfiguration::iterator it_end(W.end());
bool appendwalker=pStride>0;
do { //Blocks loop
IndexType step = 0;
timer.start();
@ -235,12 +234,12 @@ namespace qmcplusplus {
<< static_cast<RealType>(nAllRejected)/static_cast<RealType>(step*W.getActiveWalkers()) <<
" nPsi " << nPsi << endl;
HDFWalkerOutput WO(RootName,block&&appendwalker, block);
WO.get(W);
nAccept = 0; nReject = 0;
++block;
//record the current configuration
recordWalkerConfigurations(block);
//re-evaluate the ratio
multiEstimator->initialize(W,H1,Psi1,Tau,false);
} while(block<nBlocks);
@ -251,13 +250,8 @@ namespace qmcplusplus {
<< endl;
branchEngine->accumulate(Estimators->average(0),1.0);
int nconf= appendwalker ? block:1;
HDFWalkerOutput WOextra(RootName,true,nconf);
WOextra.write(*branchEngine);
Estimators->finalize();
return true;
return finalize(block);
}

5
src/Utilities/OhmmsInfo.h
View File

@ -72,8 +72,9 @@ extern std::ostream& debug();
{ if(OhmmsInfo::Error->open()) OhmmsInfo::Error->getStream() << msg << std::endl;}
#define WARNMSG(msg) \
{ if(OhmmsInfo::Warn->open()) OhmmsInfo::Warn->getStream() << msg << std::endl;}
#define XMLReport(msg) \
{std::cout<< "XML " << msg << std::endl;}
#define XMLReport(msg)
//#define XMLReport(msg) \
//{std::cout<< "XML " << msg << std::endl;}
#ifdef PRINT_DEBUG
#define DEBUGMSG(msg) { OhmmsInfo::Debug->getStream() << msg << std::endl;}

12
src/ohmms-config.h.in
View File

@ -6,8 +6,8 @@
//
//See the LICENSE file in the top-level directory for copyright notices
//
#ifndef QMCPLUSPLUS_CONFIGURATION_H
#define QMCPLUSPLUS_CONFIGURATION_H
#ifndef OHMMS_QMC_CONFIGURATION_H
#define OHMMS_QMC_CONFIGURATION_H
/* Enable OpenMP parallelization. */
@ -56,12 +56,6 @@
/* Define if you have BOOST library. */
#undef HAVE_LIBBOOST
/* Define to 1 if you have the `gsl' library (-lgsl). */
#undef HAVE_LIBGSL
/* Define to 1 if you have the `gslcblas' library (-lgslcblas). */
#undef HAVE_LIBGSLCBLAS
/* Define if you have HDF5 library. */
#undef HAVE_LIBHDF5
@ -196,4 +190,4 @@
code using `volatile' can become incorrect without. Disable with care. */
#undef volatile
#endif // QMCPLUSPLUS_CONFIGURATION_H
#endif // OHMMS_QMCCONFIGURATION_H