Prepare release of ELPA_2015.02.001

The qr decomposition is now available as a runtime choice.
Some testing has still to be done

INSTALL

@@ -2,19 +2,20 @@ How to install ELPA:
 ----------------------
 
 First of all, if you do not want to build ELPA yourself, and you run Linux,
-it is worth haveing a look at the ELPA webpage and/or the repositories of 
-your Linux distibution: there exist pre-build packages for a few 
+it is worth haveing a look at the ELPA webpage and/or the repositories of
+your Linux distibution: there exist pre-build packages for a few
 distributions like Fedora, Debian, and Opensuse. More, will hopefully follow
 in the future.
 
 If you want to build (or have to since no packages are available) ELPA yourself,
-please note that ELPA is shipped with a typical "configure" and "make" 
-procedure. It is recommended to use this way to install ELPA, see (A). 
-If you do not want to  install ELPA as library, but to include it in your 
-source code, please refer to point (B). 
-An example makefile "Makefile.example" can be found in ./test, 
-to give some hints how this is done. Please distibute then all files of ELPA 
-with your code. Please note, that usage of ELPA as described in Section (B) 
+please note that ELPA is shipped with a typical "configure" and "make"
+procedure. It is recommended to use this way to install ELPA, see (A).
+If you do not want to  install ELPA as library, but to include it in your
+source code, please refer to point (B). Note, that this is not recommended
+and no support whatsoever can be given for this approach !
+However, an example makefile "Makefile.example" can be found in ./test,
+to give some hints how this is done. Please distibute then all files of ELPA
+with your code. Please note, that usage of ELPA as described in Section (B)
 requires advanced knowledge about compilers, preprocessor flags, and
 optimizations. Please also not, that we cannot give any official support if
 ELPA is used as described in Section (B)!
@@ -26,26 +27,26 @@ ELPA is used as described in Section (B)!
 
 The configure installation is best done in four steps
 
-1) run configure: 
-   
-   Check the available options with "configure --help". 
+1) run configure:
+
+   Check the available options with "configure --help".
    ELPA is shipped with several different versions of the
    elpa2-kernel, each is optimized and tuned for a different
    architecture.
 
 1.1) Choice of ELPA2 kernels
 
-   With this release of ELPA (2014.06 or newer) it is _not_
+   With the release of ELPA (2014.06 or newer) it is _not_
    mandatory anymore to define the (real and complex) kernels
    at build time. The configure procedure will build all the
-   kernels which can be used on the build system. The choice of 
-   the kernels is now a run-time option. This is the most 
+   kernels which can be used on the build system. The choice of
+   the kernels is now a run-time option. This is the most
    convenient and also recommended way. It is intended to augment
    this with an auto-tuning feature.
 
    Nevertheless, one can still define at build-time _one_
-   specific kernel (for the real and the complex case each). 
-   Then, ELPA is configured only with this real (and complex) 
+   specific kernel (for the real and the complex case each).
+   Then, ELPA is configured only with this real (and complex)
    kernel, and all run-time checking is disabled. Have a look
    at the "configure --help" messages and please refer to the
    file "./src/elpa2_kernels/README_elpa2_kernels.txt".
@@ -55,8 +56,8 @@ The configure installation is best done in four steps
 
    The configure script tries to auto-detect an installed Blacs/Scalapack
    library. If this is successfull, you do not have to specify anything
-   in this regard. However, this will fail, if you do not use Netlib 
-   Blacs/Scalapack but vendor specific implementations (e.g. Intel's MKL 
+   in this regard. However, this will fail, if you do not use Netlib
+   Blacs/Scalapack but vendor specific implementations (e.g. Intel's MKL
    library or the implementation of Cray).
 
    Please then point to your Blacs/Scalapack installation and the
@@ -79,7 +80,7 @@ The configure installation is best done in four steps
    variable "FCFLAGS", "CFLAGS", and "CXXFLAGS", e.g. FCFLAGS="-O3 -xAVX",
    please see "./src/elpa2_kernels/README_elpa2_kernels.txt".
 
-   Setting the optimization flags for the AVX kernels can be a hazel. If AVX 
+   Setting the optimization flags for the AVX kernels can be a hazel. If AVX
    kernels are build for your system, you can set the configure option
    "--with-avx-optimizations=yes". This will automatically set a few compiler
    optimization flags which turned out to be beneficial for AVX support.
@@ -107,7 +108,7 @@ The configure installation is best done in four steps
 3) run "make check"
    a simple test of ELPA is done. At the moment the usage of "mpiexec"
    is required. If this is not possible at your system, you can run the
-   binaries "elpa1_test_real", "elpa2_test_real", 
+   binaries "elpa1_test_real", "elpa2_test_real",
    "elpa1_test_complex", "elpa2_test_complex",
    "elpa2_test_complex_default_kernel", "elpa2_test_complex_choose_kernel_with_api",
    "elpa2_test_real_default_kernel", and "elpa2_test_real_choose_kernel_with_api"
@@ -128,7 +129,7 @@ The configure installation is best done in four steps
 B) Installing ELPA without the autotools procedure
 ===================================================
     You can find an example makefile "Makefile.example" in "./test",
-    to see how you can use ELPA directly in your code, and not as library. 
+    to see how you can use ELPA directly in your code, and not as library.
     If you do so, please distibute then all files of ELPA with your code.
 
     However, this is not the recommended way for several reasons:
@@ -138,21 +139,21 @@ B) Installing ELPA without the autotools procedure
     - you still have to choose an elpa2-kernel (see at (A)). Getting them
       build from hand might be tedious.
     - the file elpa2.F90 uses preprocessor defines for the different kernels.
-      you will have to do this by hand, if you do not use the autotools 
+      you will have to do this by hand, if you do not use the autotools
       infrastructure.
     - also the test programs now use preprocessor defines, discriminating
       between version with and without OpenMP
     - it is entirely possible that due to ever growing complexity of ELPA
-      in future releases the build procedure without autotools will not be 
+      in future releases the build procedure without autotools will not be
       supported anymore
-      
+
 
     Thus, if you really want to use ELPA this way and not with the autotools
     please ensure the following
     - make yourself familiar with the preprocessor flags you will need
       for your configuration of ELPA and define them in a file "config-f90.h"
     - adapte the Makefile.example accordingly to your needs
-   
+
     Again, it is strongly encouraged to use the autotools build procedure!
 
 How to use ELPA:

Makefile.am

@@ -10,7 +10,10 @@ lib_LTLIBRARIES = libelpa@SUFFIX@.la
 libelpa@SUFFIX@_la_LINK = $(FCLINK) $(AM_LDFLAGS) -version-info $(ELPA_SO_VERSION) -lstdc++
 
 libelpa@SUFFIX@_la_SOURCES = src/elpa1.F90 src/elpa2.F90
-
+libelpa@SUFFIX@_la_SOURCES += src/elpa_qr/qr_utils.f90 \
+                               src/elpa_qr/elpa_qrkernels.f90 \
+                               src/elpa_qr/elpa_pdlarfb.f90 \
+                               src/elpa_qr/elpa_pdgeqrf.f90
 if HAVE_DETAILED_TIMINGS
   libelpa@SUFFIX@_la_SOURCES += src/timer.F90 \
                                 src/ftimings/ftimings.F90 \
@@ -23,13 +26,6 @@ if HAVE_DETAILED_TIMINGS
                                 src/ftimings/papi.c
 endif
 
-if WITH_QR
- libelpa@SUFFIX@_la_SOURCES += src/elpa_qr/qr_utils.f90 \
-                               src/elpa_qr/elpa_qrkernels.f90 \
-                               src/elpa_qr/elpa_pdlarfb.f90 \
-                               src/elpa_qr/elpa_pdgeqrf.f90
-endif
-
 if WITH_REAL_GENERIC_KERNEL
   libelpa@SUFFIX@_la_SOURCES +=  src/elpa2_kernels/elpa2_kernels_real.f90
 endif
@@ -103,6 +99,7 @@ dist_files_DATA = \
   test/test_complex_gen.F90 \
   test/test_real2.F90 \
   test/test_real2_default_kernel.F90 \
+  test/test_real2_default_kernel_qr_decomposition.F90 \
   test/test_real2_choose_kernel_with_api.F90 \
   src/print_available_elpa2_kernels.F90 \
   test/test_real.F90 \
@@ -124,6 +121,7 @@ bin_PROGRAMS = \
 
 noinst_PROGRAMS = \
   elpa2_test_real_default_kernel@SUFFIX@ \
+  elpa2_test_real_default_kernel_qr_decomposition@SUFFIX@ \
   elpa2_test_complex_default_kernel@SUFFIX@ \
   elpa2_test_real_choose_kernel_with_api@SUFFIX@ \
   elpa2_test_complex_choose_kernel_with_api@SUFFIX@
@@ -147,6 +145,10 @@ elpa2_test_real_default_kernel@SUFFIX@_SOURCES = test/test_real2_default_kernel.
 
 elpa2_test_real_default_kernel@SUFFIX@_LDADD = $(build_lib)
 
+elpa2_test_real_default_kernel_qr_decomposition@SUFFIX@_SOURCES = test/test_real2_default_kernel_qr_decomposition.F90 test/util.F90 $(redirect_sources)
+
+elpa2_test_real_default_kernel_qr_decomposition@SUFFIX@_LDADD = $(build_lib)
+
 elpa2_test_real_choose_kernel_with_api@SUFFIX@_SOURCES = test/test_real2_choose_kernel_with_api.F90 test/util.F90 $(redirect_sources)
 
 elpa2_test_real_choose_kernel_with_api@SUFFIX@_LDADD = $(build_lib)
@@ -178,6 +180,7 @@ check_SCRIPTS = \
   elpa1_test_complex.sh \
   elpa2_test_complex.sh \
   elpa2_test_complex_default_kernel.sh \
+  elpa2_test_complex_default_kernel_qr_decomposition.sh \
   elpa2_test_real_choose_kernel_with_api.sh \
   elpa2_test_complex_choose_kernel_with_api.sh \
   elpa2_print_kernels@SUFFIX@
@@ -196,6 +199,10 @@ elpa2_test_real_default_kernel.sh:
 	echo 'mpiexec -n 2 ./elpa2_test_real_default_kernel@SUFFIX@ $$TEST_FLAGS' > elpa2_test_real_default_kernel.sh
 	chmod +x elpa2_test_real_default_kernel.sh
 
+elpa2_test_real_default_kernel_qr_decomposition.sh:
+	echo 'mpiexec -n 2 ./elpa2_test_real_default_kernel_qr_decomposition@SUFFIX@ $$TEST_FLAGS' > elpa2_test_real_default_kernel_qr_decomposition.sh
+	chmod +x elpa2_test_real_default_kernel_qr_decomposition.sh
+
 elpa2_test_real_choose_kernel_with_api.sh:
 	echo 'mpiexec -n 2 ./elpa2_test_real_choose_kernel_with_api@SUFFIX@ $$TEST_FLAGS' > elpa2_test_real_choose_kernel_with_api.sh
 	chmod +x elpa2_test_real_choose_kernel_with_api.sh
@@ -227,6 +234,7 @@ CLEANFILES = \
   elpa1_test_complex.sh \
   elpa2_test_real.sh \
   elpa2_test_real_default_kernel.sh \
+  elpa2_test_real_default_kernel_qr_decomposition.sh \
   elpa2_test_complex.sh \
   elpa2_test_complex_default_kernel.sh \
   elpa2_test_real_choose_kernel_with_api.sh \

README

@@ -12,7 +12,7 @@ such improvements under the same exact terms of the (modified) LGPL v3
 that we are using here. Please do not simply absorb ELPA into your own
 project and then redistribute binary-only without making your exact
 version of the ELPA source code (unmodified or MODIFIED) available as
-well. 
+well.
 
 
 *** Citing:
@@ -20,15 +20,15 @@ well.
   A description of some algorithms present in ELPA can be found in:
 
   T. Auckenthaler, V. Blum, H.-J. Bungartz, T. Huckle, R. Johanni,
-  L. Kr\"amer, B. Lang, H. Lederer, and P. R. Willems, 
+  L. Kr\"amer, B. Lang, H. Lederer, and P. R. Willems,
   "Parallel solution of partial symmetric eigenvalue problems from
-  electronic structure calculations", 
+  electronic structure calculations",
   Parallel Computing 37, 783-794 (2011).
-  doi:10.1016/j.parco.2011.05.002. 
+  doi:10.1016/j.parco.2011.05.002.
 
-  Marek, A.; Blum, V.; Johanni, R.; Havu, V.; Lang, B.; Auckenthaler, 
+  Marek, A.; Blum, V.; Johanni, R.; Havu, V.; Lang, B.; Auckenthaler,
   T.; Heinecke, A.; Bungartz, H.-J.; Lederer, H.
-  "The ELPA library: scalable parallel eigenvalue solutions for electronic 
+  "The ELPA library: scalable parallel eigenvalue solutions for electronic
   structure theory and computational science",
   Journal of Physics Condensed Matter, 26 (2014)
   doi:10.1088/0953-8984/26/21/213201
@@ -38,10 +38,10 @@ well.
   make appropriate reference to that as well, once it appears.
 
 
-*** Copyright: 
+*** Copyright:
 
 Copyright of the original code rests with the authors inside the ELPA
-consortium. The code is distributed under the terms of the GNU Lesser General 
+consortium. The code is distributed under the terms of the GNU Lesser General
 Public License version 3 (LGPL).
 
 Please also note the express "NO WARRANTY" disclaimers in the GPL.
@@ -50,7 +50,7 @@ Please see the file "COPYING" for details, and the files "gpl.txt" and
 "lgpl.txt" for further information.
 
 
-*** Using ELPA: 
+*** Using ELPA:
 
 ELPA is designed to be compiled (Fortran) on its own, to be later
 linked to your own application. In order to use ELPA, you must still
@@ -69,98 +69,24 @@ are usually available from any HPC proprietary compiler vendors.
 For example, Intel's ifort compiler contains the "math kernel library"
 (MKL), providing BLAS/Lapack/BLACS/Scalapack functionality. (except on
 Mac OS X, where the BLACS and Scalapack part must still be obtained
-and compiled separately). 
+and compiled separately).
 
 A very usable general-purpose MPI library is OpenMPI (ELPA was tested
 with OpenMPI 1.4.3 for example). Intel MPI seems to be a very well
 performing option on Intel platforms.
 
 Examples of how to use ELPA are included in the accompanying
-test_*.f90 subroutines in the "test" directory. An example makefile 
-"Makefile.example" is also included as a minimal example of how to 
+test_*.f90 subroutines in the "test" directory. An example makefile
+"Makefile.example" is also included as a minimal example of how to
 build and link ELPA to any other piece of code. In general, however,
 we suggest to use the build environment in order to install ELPA
-as library to your system. 
+as library to your system.
 
 
 *** Structure of this repository:
 
-* README file - this file. Please also consult the ELPA Wiki, and
-  consider adding any useful information that you may have.
-
-* COPYING directory - the copyright and licensing information for ELPA.
-
-* src directory - contains all the files that are needed for the
-  actual ELPA subroutines. If you are attempting to use ELPA in your
-  own application, these are the files which you need. 
-
-* test directory
-
-- Contains the Makefile that demonstrates how to compile and link to
-  the ELPA routines
-
-- All test programs solve a eigenvalue problem and check the correctnes
-  of the result by evaluating || A*x - x*lamba || and checking the
-  orthogonality of the eigenvectors
-
-  elpa1_test_real         Real eigenvalue problem, 1 stage solver
-  test_real_gen     Real generalized eigenvalue problem, 1 stage solver
-  elpa1test_complex      Complex eigenvalue problem, 1 stage solver
-  test_complex_gen  Complex generalized eigenvalue problem, 1 stage solver
-  elpa2_test_real        Real eigenvalue problem, 2 stage solver
-  elpa2test_complex    Complex eigenvalue problem, 2 stage solver
-
-- There are two programs which read matrices from a file, solve the
-  eigenvalue problem, print the eigenvalues and check the correctness
-  of the result (all using elpa1 only)
-
-  read_real         for the real eigenvalue problem
-  read_real_gen     for the real generalized eigenvalue problem
-                    A*x - B*x*lambda = 0
-
-  read_real has to be called with 1 command line argument (the file
-  containing the matrix). The file must be in ASCII (formatted) form.
-
-  read_real_gen has to be called with 3 command line arguments. The
-  first argument is either 'asc' or 'bin' (without quotes) and
-  determines the format of the following files. 'asc' refers to ASCII
-  (formatted) and 'bin' to binary (unformatted). Command line
-  arguments 2 and 3 are the names of the files which contain matrices
-  A and B.
-
-  The structure of the matrix files for read_real and read_real_gen
-  depends on the format of the files:
-
-  * ASCII format (both read_real and read_real_gen):
-
-    The files must contain the following lines:
-
-      - 1st line containing the matrix size
-      - then following the upper half of the matrix in column-major
-        (i.e. Fortran) order, one number per line:
-        a(1,1)
-        a(1,2)
-        a(2,2)
-        ...
-        a(1,i)
-        ...
-        a(i,i)
-        ...
-        a(1,n)
-        ...
-        a(n,n)
-
-
-  * Binary format (read_real_gen only):
-
-    The files must contain the following records:
-
-      - 1st record:  matrix size  (type integer)
-      - 2nd record:  a(1,1)
-      - 3rd record:  a(1,2)  a(2,2)
-      - ...
-      - ...          a(1,i)   ...   a(i,i)
-      - ...
-      - ...          a(1,n)      ...         a(n,n)
-
-    The type of the matrix elements a(i,j) is real*8.
+As in most git repositories, also this repository contains different branches.
+The branch "master" is always identical to the one representing the latest release
+of ELPA. All other branches, either represent development work, or previous releases of
+ELPA.
+.

RELEASE_NOTES

-This file contains the release notes for the ELPA 2014.06.001 version
+This file contains the release notes for the ELPA 2015.02.001 version
 
 
 
@@ -10,56 +10,31 @@ a)
 Most importantly, the ABI of the ELPA libray changed!
 A rebuild/relink of the user code using the ELPA library is mandatory!
 
-Furthermore, the name of the installed library has changed, in order to allow the
- possiblity to have several versions of ELPA installed with 
-different ABIs. In order to have an unique identifier, the library will from 
-now on be called "libelpa.so.[versioning]" (for single threaded version)
- and "libelpa_openmp.so.[versioning]" (for the hybrid MPI/OpenMP version). 
-"Versioning", is an implementation (i.e. operating system) dependent, which
-uniquely defines the library version. In  this release this is is most 
-propably "elpa{_openmp}.so.1.0.0" 
-
 b)
 
-With this release (and newer) it is not mandatory anymore to specify the real
-and complex kernels at build-time! Instead the choice of kernel is now a
-run-time option
-
-The kernels can either be choosen by environment variables "REAL_ELPA_KERNEL" 
-and "COMPLEX_ELPA_KERNEL", or in the code with an additional argument in
-the call to the library (see the examples in ./test for more details)
+The only major change (which results in point a) is in the ELPA-2
+part of the library for real matrices:
 
-It is still possible to build ELPA with a specific real and complex kernel, if 
-one wants to obtain the old behaviour (see configure --help for the exact 
-options)
+the fully blocked QR decomposition has been moved from the development part
+to the release!
 
-c)
- 
-At build time, configure now expects variables "SCALAPACK_FCFLAGS" and 
-"SCLAPACK_LDFLAGS" to be set, which replace the previous "BLACS_FCFLAGS" and 
-"BLACS_LDFLAGS".
+It is now possible to use this QR decomposition by either setting an
+environment variable "ELPA_QR_DECOMPOSITION" to "yes", or to call the
+"solve_evp_real_2stage" solver with the additional (optional) argument
+"useQR=.true."
 
-d)
-
-Binaries names for the test programs have been renamed: instead of
-"test_real1" (for ELPA 1) and "test_real2" (for ELPA 2) and so forth, now
-the binary names are "elpa1_test_real" and "elpa2_test_real" ...
+Note, that the environment variable always takes precedence over the setting in
+the API call.
 
+Furthernote, that if neither the environment variable or the API keyword are not
+set, or set to "no" or ".false.", respectively, then no qr decomposition is used
+(i.e. the previous behaviour is maintained).
 
 Any incompatibles to previous version?
 ---------------------------------------
 
-As mentioned before, the ABI of ELPA has changed! It will be necessary 
-to rebuild the programs using ELPA, if this new version should be used. 
-Beware, using the new library with code which was build with an older version
+As mentioned before, the ABI of ELPA has changed! It will be necessary
+to rebuild the programs using ELPA, if this new version should be used.
+Beware, using the new library with code which was build with an older verion
 should not even run. If it does, the results will be wrong !
 
-Among others, the ELPA drivers are now functions, which return a logical 
-"success" value, which is false in case that an error occured. 
-Please, catch this error flag in your user code! See the the examples in the 
-subdirectoy "./test".
-
-
-
-
-

config.h.in

@@ -100,9 +100,6 @@
 /* use OpenMP threading */
 #undef WITH_OPENMP
 
-/* use QR decomposition */
-#undef WITH_QR
-
 /* can use real_avx_block2 kernel */
 #undef WITH_REAL_AVX_BLOCK2_KERNEL
 

configure

 #! /bin/sh
 # Guess values for system-dependent variables and create Makefiles.
-# Generated by GNU Autoconf 2.69 for elpa 2014.06.004.
+# Generated by GNU Autoconf 2.69 for elpa 2015.02.001.
 #
 # Report bugs to <elpa-library@rzg.mpg.de>.
 #
@@ -590,8 +590,8 @@ MAKEFLAGS=
 # Identity of this package.
 PACKAGE_NAME='elpa'
 PACKAGE_TARNAME='elpa'
-PACKAGE_VERSION='2014.06.004'
-PACKAGE_STRING='elpa 2014.06.004'
+PACKAGE_VERSION='2015.02.001'
+PACKAGE_STRING='elpa 2015.02.001'
 PACKAGE_BUGREPORT='elpa-library@rzg.mpg.de'
 PACKAGE_URL=''
@@ -700,8 +700,6 @@ WITH_REAL_GENERIC_KERNEL_FALSE
 WITH_REAL_GENERIC_KERNEL_TRUE
 SCALAPACK_FCFLAGS
 SCALAPACK_LDFLAGS
-WITH_QR_FALSE
-WITH_QR_TRUE
 OPENMP_FCFLAGS
 WITH_OPENMP_FALSE
 WITH_OPENMP_TRUE
@@ -830,7 +828,6 @@ enable_papi
 with_avx_optimization
 with_openmp
 enable_openmp
-with_qr
 with_only_real_generic_kernel
 with_only_real_generic_simple_kernel
 with_only_real_sse_kernel
@@ -1414,7 +1411,7 @@ if test "$ac_init_help" = "long"; then
   # Omit some internal or obsolete options to make the list less imposing.
   # This message is too long to be a string in the A/UX 3.1 sh.
   cat <<_ACEOF
-\`configure' configures elpa 2014.06.004 to adapt to many kinds of systems.
+\`configure' configures elpa 2015.02.001 to adapt to many kinds of systems.
 Usage: $0 [OPTION]... [VAR=VALUE]...
@@ -1484,7 +1481,7 @@ fi
 if test -n "$ac_init_help"; then
   case $ac_init_help in
-     short | recursive ) echo "Configuration of elpa 2014.06.004:";;
+     short | recursive ) echo "Configuration of elpa 2015.02.001:";;
    esac
   cat <<\_ACEOF
@@ -1519,7 +1516,6 @@ Optional Packages:
                           ftimings), default no.
   --with-avx-optimization use AVX optimization, default no.