Merge pull request #19 from OrderN/HotFix_v1.0.1-pre

Fix missing file to allow compilation

bin/README.md

@@ -0,0 +1 @@
+Directory holding executable files (Conquest and MakeIonFiles)

src/Makefile

@@ -1,4 +1,4 @@
-# -*- mode: makefile; mode: font-lock; column-number-mode: true -*-
+# -*- mode: makefile; mode: font-lock -*-
 #
 # $Id: Makefile,v 1.9.2.1 2006/03/07 07:36:40 drb Exp $
 #
@@ -65,7 +65,8 @@ deps.obj.inc: $(SRCS_NODS) system.make
 
 #Target
 $(TARGET) : $(NODE_OBJECTS)
-	$(FC) $(LINKFLAGS) -o $(TARGET) $(NODE_OBJECTS) $(LIBS) 
+	$(FC) $(LINKFLAGS) -o $(TARGET) $(NODE_OBJECTS) $(LIBS)
+	cp $(TARGET) ../bin
 
 #.f90.o:
 %.o: %.f90
@@ -112,13 +113,9 @@ doc:
 help:
 	$(ECHOSTR) "\nConquest Makefile\n-----------------\n"
 	$(ECHOSTR) "\t default (make or make Conquest) is to make Conquest\n"
-	$(ECHOSTR) "\t make preConquest makes preConquest\n"
 	$(ECHOSTR) "\t make tar makes a .tar.gz file in the directory below\n"
 	$(ECHOSTR) "\t make xhtml makes xrefs for ROBODoc html documentation"
 	$(ECHOSTR) "\t make html makes ROBODoc html documentation"
-	$(ECHOSTR) "\t make doc; netscape Conquest_mi.html gives documentation\n"
-	$(ECHOSTR) "\t make <file>_pure removes \"!!\" lines from source file <file>"
-	$(ECHOSTR) "\t make pure does for all files (puts into subdir pure)\n"
 	$(ECHOSTR) "\t make clean removes all object files and emacs ~ files"
 	$(ECHOSTR) "\t make doc_clean cleans up ROBODoc html documentation"
 	$(ECHOSTR) "\t make pure_clean removes all _pure files"
@@ -129,9 +126,6 @@ list:
 	$(ECHOSTR) $(HTMLXREFS)
 	$(ECHOSTR) $(HTMLDOCS)
 
-tools:
-	( cd utilities; make )
-
 notimers:
 	@if [ ! -d $(NOTIMERS_DIR) ]; \
 	then \

src/Makefile.Doc

@@ -0,0 +1,139 @@
+SHELL = /bin/sh
+
+ROBODOC=/homes/conquest/bin/robodoc
+#ROBOOPTS=C SORT 
+ROBOOPTS=
+
+# Your source files.
+#
+#SOURCES= DMM.f90 McWeeny.f90 Pulay.f90 basic_types.f90 common.module.f90 \
+#  comms_module.f90 construct_module.f90 cover_module.f90 datatypes.module.f90 \
+#  generic_blas.f90 global_module.f90 group_module.f90 hamiltonian.module.f90 \
+#  initialise.f90 io_module.f90 matrix_comms_module.f90 matrix_data_module.f90 \
+#  matrix_elements_module.f90 matrix_module.f90 maxima_module.f90 \
+#  minimise.module.f90 mpi.f90 mult_init_module.f90 mult_module.f90 \
+#  multiply_module.f90 numbers.module.f90 primary_module.f90 trans_module.f90 \
+#  version_module.f90
+SOURCES=$(NODE_OBJECTS:.o=.f90) $(SRC2)
+
+# The name of your Project
+#
+PROJECT=Conquest
+
+# The various documentation files, derived from the source files.
+# HTML
+#
+HTMLDOCS=$(SOURCES:=.html)
+HTMLXREFS=$(HTMLDOCS:.html=.html.xref)
+HTMLXREFSFILE=$(PROJECT)_html.xrefs
+# LATEX
+#
+LATEXDOCS=$(SOURCES:=.tex)
+LATEXXREFS=$(LATEXDOCS:.tex=.tex.xref)
+LATEXXREFSFILE=$(PROJECT)_tex.xrefs
+# ASCII
+#
+ASCIIDOCS=$(SOURCES:=.txt)
+# RTF
+#
+RTFDOCS=$(SOURCES:=.rtf)
+RTFXREFS=$(RTFDOCS:.rtf=.rtf.xref)
+RTFXREFSFILE=$(PROJECT)_rtf.xrefs
+
+# Some common targets
+xrefall: xrefhtml xreftex xrefrtf
+docall: html tex ascii rtf
+
+# Create the xref files for the various formats.
+xhtml: $(HTMLXREFSFILE) 
+xtex: $(LATEXXREFSFILE) 
+xrtf: $(RTFXREFSFILE)
+
+# Create the documentation files for the various formats.
+html: $(HTMLDOCS) $(PROJECT)_mi.html 
+tex: $(LATEXDOCS) $(PROJECT)_mi.tex
+rtf: $(RTFDOCS)
+ascii: $(ASCIIDOCS)
+
+# master index file, currently works only for html and latex documentation.
+# Note that you can define the title of the document.
+$(PROJECT)_mi.html: $(HTMLXREFSFILE) 
+	$(ROBODOC) $< $@ INDEX HTML TITLE "$(PROJECT) Master Index"
+
+$(PROJECT)_mi.tex: $(LATEXXREFSFILE)
+	$(ROBODOC) $< $@ INDEX LATEX TITLE "$(PROJECT) API Reference"
+
+# create xrefs file (file with the names of all .xref files).
+$(HTMLXREFSFILE) : $(HTMLXREFS)
+	/bin/ls $(HTMLXREFS) > $@
+$(LATEXXREFSFILE) : $(LATEXXREFS)
+	/bin/ls  $(LATEXXREFS) > $@
+$(RTFXREFSFILE) : $(RTFXREFS)
+	/bin/ls  $(RTFXREFS) > $@
+
+# Rule to create an .xref file from a source file for the various formats.
+%.html.xref : %
+	$(ROBODOC) $< $(@:.xref=) $(ROBOOPTS) INTERNAL GENXREF $@
+%.tex.xref : %
+	$(ROBODOC) $< $(@:.xref=) $(ROBOOPTS) INTERNAL GENXREF $@
+%.rtf.xref : %
+	$(ROBODOC) $< $(@:.xref=) $(ROBOOPTS) INTERNAL GENXREF $@
+
+# Rule to create html documentation from a source file.
+%.html : %
+	$(ROBODOC) $< $@ HTML $(ROBOOPTS) XREF $(HTMLXREFSFILE)
+
+# Rule to create latex documentation from a source file.
+# We do not include source items, and generate laxtex documents
+# than can be included in a master document.
+%.tex : %
+	$(ROBODOC) $< $@ LATEX $(ROBOOPTS) NOSOURCE SINGLEDOC XREF $(LATEXXREFSFILE)
+
+# Rule to create ascii documentation from a source file.
+%.txt : %
+	$(ROBODOC) $< $@ ASCII 
+
+# Rule to create rtf documentation from a source file.
+%.rtf : %
+	$(ROBODOC) $< $@ RTF $(ROBOOPTS) XREF $(RTFXREFSFILE)
+
+# Use netscape to view the master index file for our project.
+htmlview: html
+	netscape $(PROJECT)_mi.html
+
+# Use the latex programs to generate a .dvi from the master index file
+# for our prokect. View this .dvi file with xdvi
+texview:  tex
+	latex $(PROJECT)_mi
+	makeindex $(PROJECT)_mi
+	latex $(PROJECT)_mi
+	latex $(PROJECT)_mi
+	xdvi  $(PROJECT)_mi.dvi
+
+# Clean-up the mess we made
+#
+doc_clean:
+	rm -f $(HTMLXREFS) 
+	rm -f $(HTMLDOCS) 
+	rm -f $(LATEXXREFS)
+	rm -f $(LATEXDOCS) 
+	rm -f $(PROJECT)_mi.* *.aux
+	rm -f $(RTFXREFS)
+	rm -f $(RTFDOCS)
+	rm -f $(ASCIIDOCS)
+	rm -f $(HTMLXREFSFILE) 
+	rm -f $(LATEXXREFSFILE) 
+	rm -f $(RTFXREFSFILE)
+
+%.f90_pure : %.f90
+	sed '/^\!\!/D' $< > $<"_pure"
+
+PUREDOCS=$(SOURCES:=_pure)
+pure : 
+	-rm -rf pure
+	-mkdir pure
+	for X in $(SOURCES) ; do \
+	  sed '/^\!\!/D' $$X > pure/$$X; done
+pure_clean: 
+	-rm -rf pure
+	-rm -f $(PUREDOCS)

src/io_module.f90

@@ -2517,8 +2517,11 @@ subroutine banner
          '       David Bowler           Tsuyoshi Miyazaki       ',/,12x, &
          '        (UCL,NIMS)                 (NIMS)             ',/,12x, &
          '                                                      ',/,12x, &
-         '       Ayako Nakata           Lionel Truflandier      ',/,12x, &
-         '          (NIMS)                 (Bordeaux)           ',/,12x, &
+         '       Ayako Nakata              Zamaan Raza          ',/,12x, &
+         '          (NIMS)                   (NIMS)             ',/,12x, &
+         '                                                      ',/,12x, &
+         '       Jack Poulton           Lionel Truflandier      ',/,12x, &
+         '          (UCL)                  (Bordeaux)           ',/,12x, &
          '                                                      ',/,12x, &
          '      Shereif Mujahed            Jack Baker           ',/,12x, &
          '          (UCL)                    (UCL)              ',/,12x, &

src/system.make

@@ -9,9 +9,7 @@ LINKFLAGS= -L/usr/local/lib
 ARFLAGS=
 
 # Compilation flags
-#COMPFLAGS= -O3 $(XC_COMPFLAGS) -Wpedantic -Wall -Wextra
-COMPFLAGS= -O3 $(XC_COMPFLAGS) -Wpedantic -Wampersand -Wconversion -Wtabs
-#COMPFLAGS= -O3 $(XC_COMPFLAGS)
+COMPFLAGS= -O3 $(XC_COMPFLAGS)
 COMPFLAGS_F77= $(COMPFLAGS)
 
 # Set BLAS and LAPACK libraries
@@ -35,24 +33,9 @@ XC_LIB = -lxcf90 -lxc
 XC_COMPFLAGS = -I/usr/local/include
 
 # Set FFT library
-
-# EXX is "stable" with FFTW (need to fix for the others) 
 FFT_LIB=-lfftw3
 FFT_OBJ=fft_fftw3.o
 
-#FFT_LIB=-LFFT.FFTE -lffte
-#FFT_OBJ=fft_ffte.o
-#fft_ffte.o: FFT.FFTE/libffte.a
-#FFT.FFTE/libffte.a:
-#	(cd FFT.FFTE; $(MAKE) "FC77=$(F77)" "FC90=${FC}" "FFLAGS=$(COMPFLAGS_F77)" "ARFL=$(ARFLAGS)")
-
-#FFT_LIB=-LFFT.GPFA -lgpfa -L$(FFTWROOT)/lib -lfftw3
-#FFT_OBJ=fft_gpfa.o
-#fft_gpfa.o: FFT.GPFA/libgpfa.a
-#FFT.GPFA/libgpfa.a:
-#	(cd FFT.GPFA; $(MAKE) "FC77=$(F77)" "FC90=${FC}" "FFLAGS=$(COMPFLAGS_F77)" "ARFL=$(ARFLAGS)")
-
-
 # Matrix multiplication kernel type
 MULT_KERN = default
 # Use dummy DiagModule or not

tools/BasisGeneration/Makefile

@@ -23,6 +23,7 @@ include deps.obj
 
 $(TARGET): $(OBJECTS)
 	$(FC) $(LINKFLAGS) -o $(TARGET) $(OBJECTS) $(LIBS)
+	cp $(TARGET) ../../bin
 
 %.o: %.f90
 	$(FC) $(COMPFLAGS) -c $<

tools/BasisGeneration/makedeps

@@ -202,7 +202,8 @@ sub MakeDependsf90 {
           /^\s*include\s+["\']([^"\']+)["\']/i && push(@incs, $1);
           /^\s*use\s+(\w+)/i && push(@modules, &ToLower($1));
         }
-      if (defined @incs || defined @modules)
+#      if (defined @incs || defined @modules)
+      if (@incs || @modules)
         {
           ($objfile = $file) =~ s/\.[fF](90)?$/.o/;
           print $output "$objfile: ";

tools/BasisGeneration/system.make

@@ -1,50 +1,40 @@
-# -*- mode: makefile; mode: font-lock; column-number-mode: true; vc-back-end: CVS -*-
-#
-# $Id: system.make,v 1.2 2013/04/10 22:07:21 lat Exp $
-#
-# ISM RATM system.make
-#
 #
 
+# Set compilers
 FC=mpif90
 F77=mpif77
 
-# If you need 64-bit flags for compiling, add them for linking
-LINKFLAGS= -L/opt/local/lib
+# Linking flags
+LINKFLAGS= -L/usr/local/lib
 ARFLAGS=
 
-# L.A. Truflandier intel/mkl/mpich2 compilation
+# Compilation flags
 COMPFLAGS= -O3 $(XC_COMPFLAGS)
 COMPFLAGS_F77= $(COMPFLAGS)
-#LIBS=  $(FFT_LIB) -lscalapack ${BLACS} -latlas -llapack -lf77blas -lcblas
-LIBS=  $(FFT_LIB) -lscalapack -lvecLibFort $(XC_LIB)
-
-# XC library or not ?
-XC_LIBRARY = CQ
-XC_LIB =
-XC_COMPFLAGS =
-#XC_LIBRARY = LibXC
-#XC_LIB = -lxcf90 -lxc
-#XC_COMPFLAGS = -I/opt/local/include
-#XC_LIB = -L/Users/dave/lib/lib -lxcf90 -lxc
-#XC_LIB = /Users/dave/lib/lib/libxcf90.a /Users/dave/lib/lib/libxc.a
-#XC_COMPFLAGS = -I/Users/dave/lib/include
-# **<lat>** EXX is "stable" with FFTW (need to fix for the others) 
-FFT_LIB=-lfftw3
-FFT_OBJ=fft_fftw3.o
 
-#FFT_LIB=-LFFT.FFTE -lffte
-#FFT_OBJ=fft_ffte.o
-#fft_ffte.o: FFT.FFTE/libffte.a
-#FFT.FFTE/libffte.a:
-#	(cd FFT.FFTE; $(MAKE) "FC77=$(F77)" "FC90=${FC}" "FFLAGS=$(COMPFLAGS_F77)" "ARFL=$(ARFLAGS)")
+# Set BLAS and LAPACK libraries
+BLAS= -lvecLibFort
 
-#FFT_LIB=-LFFT.GPFA -lgpfa -L$(FFTWROOT)/lib -lfftw3
-#FFT_OBJ=fft_gpfa.o
-#fft_gpfa.o: FFT.GPFA/libgpfa.a
-#FFT.GPFA/libgpfa.a:
-#	(cd FFT.GPFA; $(MAKE) "FC77=$(F77)" "FC90=${FC}" "FFLAGS=$(COMPFLAGS_F77)" "ARFL=$(ARFLAGS)")
+# Full library call; remove scalapack if using dummy diag module
+LIBS= $(FFT_LIB) $(XC_LIB) -lscalapack $(BLAS)
 
+# LibXC compatibility (LibXC below) or Conquest XC library
+
+# Conquest XC library
+#XC_LIBRARY = CQ
+#XC_LIB =
+#XC_COMPFLAGS =
+
+# LibXC compatibility
+# Choose old LibXC (v2.x) or modern versions
+#XC_LIBRARY = LibXC_v2
+XC_LIBRARY = LibXC
+XC_LIB = -lxcf90 -lxc
+XC_COMPFLAGS = -I/usr/local/include
+
+# Set FFT library
+FFT_LIB=-lfftw3
+FFT_OBJ=fft_fftw3.o
 
 # Matrix multiplication kernel type
 MULT_KERN = default