initial version

.gitignore

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+*.o
+*.lo
+*.dSYM
+*.a
+architecture.h
+lsms
+wl-lsms
+rewl-lsms
+
+lua
+luac
+
+*.aux
+*.log
+*.toc
+lsms_manual.pdf

BUILDING_with_libxc

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+Using libxc:
+To use libxc, [http://www.tddft.org/programs/octopus/wiki/index.php/Libxc]
+
+the script 'build_libxc' will build and install the version of libxc included with LSMS
+
+configure libxc with --prefix=[LSMS_3 top directory]/opt
+compile libxc and install
+
+to build LSMS:
+set USE_LIBXC in the appropriate architecture file
+build LSMS

CBLAS/Makefile

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+dlvl = ./.
+include $(dlvl)/Makefile.in
+include ../architecture.h
+
+all: alllib alltst 
+
+help:
+	@ echo "Make sure you are using correct Makefile.in for your system."
+	@ echo "At this level, assuming you have downloded all necessary    "
+	@ echo "files and made an archive file of BLAS routines for your    "
+	@ echo "system."
+	@ echo " "
+	@ echo "The Makefile compiles the routines of CBLAS (C interface of "
+	@ echo "BLAS) and testers for all the precisions.                   "
+	@ echo "If there is no directory for archives in CBLAS/lib, it      "
+	@ echo "creates new directory with the name of the platform of your "
+	@ echo "machine." 
+	@ echo " "
+	@ echo "To compile, you have to type as follows"
+	@ echo "make <target>"
+	@ echo " where <target> is one of:"
+	@ echo "slib1 --- make an archive of level 1 REAL."
+	@ echo "dlib1 --- make an archive of level 1 DOUBLE PRECISION."
+	@ echo "clib1 --- make an archive of level 1 COMPLEX."
+	@ echo "zlib1 --- make an archive of level 1 COMPLEX*16."
+	@ echo "alllib1 - make an archive of level 1 all precisions."
+	@ echo " "
+	@ echo "slib2 --- make an archive of level 2 REAL."
+	@ echo "dlib2 --- make an archive of level 2 DOUBLE PRECSION."
+	@ echo "clib2 --- make an archive of level 2 COMPLEX."
+	@ echo "zlib2 --- make an archive of level 2 COMPLEX*16."
+	@ echo "alllib2 - make an archive of level 2 all precisions."
+	@ echo " "
+	@ echo "slib3 --- make an archive of level 3 REAL."
+	@ echo "dlib3 --- make an archive of level 3 DOUBLE PRECISION ."
+	@ echo "clib3 --- make an archive of level 3 COMPLEX."
+	@ echo "zlib3 --- make an archive of level 3 COMPLEX*16."
+	@ echo "alllib3 - make an archive of level 3 all precisions."
+	@ echo " "
+	@ echo "alllib -- make an archive for all precisions."
+	@ echo " "
+	@ echo "stest1 -- Compiles the tester for level 1 REAL."
+	@ echo "dtest1 -- Compiles the tester for level 1 DOUBLE PRECISION. "
+	@ echo "ctest1 -- Compiles the tester for level 1 COMPLEX."
+	@ echo "ztest1 -- Compiles the tester for level 1 COMPLEX*16."
+	@ echo "alltst1 - Compiles testers for all precisions of level 1." 
+	@ echo " "
+	@ echo "stest2 -- Compiles the tester for level 2 REAL."
+	@ echo "dtest2 -- Compiles the tester for level 2 DOUBLE PRECISION. "
+	@ echo "ctest2 -- Compiles the tester for level 2 COMPLEX."
+	@ echo "ztest2 -- Compiles the tester for level 2 COMPLEX*16."
+	@ echo "alltst2 - Compiles testers for all precisions of level 2." 
+	@ echo " "
+	@ echo "stest3 -- Compiles the tester for level 3 REAL."
+	@ echo "dtest3 -- Compiles the tester for level 3 DOUBLE PRECISON. "
+	@ echo "ctest3 -- Compiles the tester for level 3 COMPLEX."
+	@ echo "ztest3 -- Compiles the tester for level 3 COMPLEX*16."
+	@ echo "alltst3 - Compiles testers for all precisions of level 3." 
+	@ echo " "
+	@ echo "alltst -- Compiles testers for all CBLAS routines." 
+	@ echo "runtst -- Execute testers for all CBLAS routines." 
+	@ echo " "
+	@ echo "all ----- Creates a library and testers for ALL." 
+	@ echo " "
+	@ echo "clean --- Erase all the .o and excutable files" 
+	@ echo "cleanlib -- Erase all the .o  files" 
+	@ echo "cleanexe -- Erase all the excutable files" 
+	@ echo "rmlib --- Remove a library file." 
+	@ echo " "
+	@ echo "example -- Creates example1 and example2"
+	@ echo "example1 -- A small example to exercise the interface "
+	@ echo "example2 -- Test that cblas_xerbla() is working correctly"
+	@ echo " "
+	@ echo " ------- Warning ------- "
+	@ echo "If you want just to make a tester, make sure you have"
+	@ echo "already made an archive file out of CBLAS routines."
+	@ echo " "
+	@ echo "Written by Keita Teranishi"
+	@ echo "3/4/98 "
+
+
+# In general, the Makefile call other Makefiles in the sub-directories.
+
+
+clean:
+	( cd testing && make clean )
+	( cd src && make clean )
+	rm -f *.o cblas_ex1 cblas_ex2
+
+cleanobj:
+	( cd testing && make cleanobj )
+	( cd src && make clean )
+
+cleanexe:
+	( cd testing && make cleanexe )
+
+rmlib:
+	( rm -f $(CBLIB) )
+slib1:  sreal1
+dlib1:  dreal1
+clib1:  scplx1
+zlib1:  dcplx1
+slib2:  sreal2
+dlib2:  dreal2
+clib2:  scplx2
+zlib2:  dcplx2
+slib3:  sreal3
+dlib3:  dreal3
+clib3:  scplx3 
+zlib3:  dcplx3 
+alllib1: allprecision1
+alllib2: allprecision2
+alllib3: allprecision3
+alllib:  allprecision
+
+
+sreal1:
+	( cd src && make slib1)
+dreal1:
+	( cd src && make dlib1)
+scplx1:
+	( cd src && make clib1)
+dcplx1:
+	( cd src && make zlib1)
+allprecision1:
+	( cd src && make all1)
+sreal2:
+	( cd src && make slib2)
+dreal2:
+	( cd src && make dlib2)
+scplx2:
+	( cd src && make clib2)
+dcplx2:
+	( cd src && make zlib2)
+allprecision2:
+	( cd src && make all2)
+sreal3:
+	( cd src && make slib3)
+dreal3:
+	( cd src && make dlib3)
+scplx3:
+	( cd src && make clib3)
+dcplx3:
+	( cd src && make zlib3)
+allprecision3:
+	( cd src && make all3)
+allprecision:
+	( cd src && make all)
+
+stest1: 
+	( cd testing && make stest1 )
+dtest1: 
+	( cd testing && make dtest1 )
+ctest1: 
+	( cd testing && make ctest1 )
+ztest1: 
+	( cd testing && make ztest1 )
+alltst1:
+	( cd testing && make all1 )
+stest2:
+	( cd testing && make stest2 )
+dtest2:
+	( cd testing && make dtest2 )
+ctest2:
+	( cd testing && make ctest2 )
+ztest2:
+	( cd testing && make ztest2 )
+alltst2:
+	( cd testing && make all2 )
+stest3:
+	( cd testing && make stest3 )
+dtest3:
+	( cd testing && make dtest3 )
+ctest3:
+	( cd testing && make ctest3 )
+ztest3:
+	( cd testing && make ztest3 )
+alltst3:
+	( cd testing && make all3 )
+alltst:
+	( cd testing && make all )
+runtst:
+	( cd testing && make run )
+
+example: alllib
+	( cd examples && make all )
+example1: alllib
+	( cd examples && make example1 )
+example2: alllib
+	( cd examples && make example1 )
+
+
+cleanall:
+	( cd src && rm -f a.out core *.o $(CBLIB) )
+	( cd testing && rm -f *.out core *.o x[sdcz]cblat[123] )
+	( cd examples && rm -f *.o cblas_ex1 cblas_ex2 )

CBLAS/Makefile.ALPHA

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+#
+# Makefile.ALPHA
+#
+#
+# If you compile, change the name to Makefile.in.
+#
+#
+
+#-----------------------------------------------------------------------------
+# Shell
+#-----------------------------------------------------------------------------
+
+SHELL = /bin/sh
+
+#-----------------------------------------------------------------------------
+# Platform
+#-----------------------------------------------------------------------------
+
+PLAT = ALPHA
+
+#-----------------------------------------------------------------------------
+# Libraries and includs 
+#-----------------------------------------------------------------------------
+
+BLLIB = libblas.a
+CBLIB = ../lib/cblas_$(PLAT).a
+
+#-----------------------------------------------------------------------------
+# Compilers 
+#-----------------------------------------------------------------------------
+
+CC = cc
+FC = f77
+LOADER = $(FC)
+
+#-----------------------------------------------------------------------------
+# Flags for Compilers 
+#-----------------------------------------------------------------------------
+
+CFLAGS = -std1 -I/usr/include -assume aligned_objects -DADD_
+FFLAGS = -f -u
+LOADFLAGS =
+
+#-----------------------------------------------------------------------------
+# Archive programs and flags 
+#-----------------------------------------------------------------------------
+
+ARCH = ar
+ARCHFLAGS = r
+RANLIB = ranlib

CBLAS/Makefile.HPPA

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+#
+# Makefile.ALPHA
+#
+#
+# If you compile, change the name to Makefile.in.
+#
+#
+
+#-----------------------------------------------------------------------------
+# Shell
+#-----------------------------------------------------------------------------
+
+SHELL = /bin/sh
+
+#-----------------------------------------------------------------------------
+# Platform
+#-----------------------------------------------------------------------------
+
+PLAT = HPPA
+
+#-----------------------------------------------------------------------------
+# Libraries and includs
+#-----------------------------------------------------------------------------
+
+BLLIB = libblas.a
+CBLIB = ../lib/cblas_$(PLAT).a
+
+#-----------------------------------------------------------------------------
+# Compilers
+#-----------------------------------------------------------------------------
+
+CC = cc
+FC = f77
+LOADER = $(FC)
+
+#-----------------------------------------------------------------------------
+# Flags for Compilers
+#-----------------------------------------------------------------------------
+
+CFLAGS = +O4 -Aa -DNOCHANGE +e
+FFLAGS = +O4
+LOADFLAGS =
+
+#-----------------------------------------------------------------------------
+# Archive programs and flags
+#-----------------------------------------------------------------------------
+
+ARCH = ar
+ARCHFLAGS = r
+RANLIB = echo

CBLAS/Makefile.LINUX

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+#
+# Makefile.LINUX
+#
+#
+# If you compile, change the name to Makefile.in.
+#
+#
+
+#-----------------------------------------------------------------------------
+# Shell
+#-----------------------------------------------------------------------------
+
+SHELL = /bin/sh
+
+#-----------------------------------------------------------------------------
+# Platform
+#-----------------------------------------------------------------------------
+
+PLAT = LINUX
+
+#-----------------------------------------------------------------------------
+# Libraries and includs
+#-----------------------------------------------------------------------------
+
+BLLIB = libblas.a
+CBLIB = ../lib/cblas_$(PLAT).a
+
+#-----------------------------------------------------------------------------
+# Compilers
+#-----------------------------------------------------------------------------
+
+CC = gcc
+FC = gfortran
+LOADER = $(FC)
+
+#-----------------------------------------------------------------------------
+# Flags for Compilers
+#-----------------------------------------------------------------------------
+
+CFLAGS = -O3 -DADD_
+FFLAGS = -O3  
+
+#-----------------------------------------------------------------------------
+# Archive programs and flags
+#-----------------------------------------------------------------------------
+
+ARCH = ar
+ARCHFLAGS = r
+RANLIB = echo