Merge branch 'init-branch' into 'master'

Initial commit to the LGPL repository

See merge request !1

.gitignore

+*~

.gitlab-ci.yml

+stages:
+  - build
+
+ifort (debug):
+  stage: build
+  script:
+    - ./configure build --intel --build-type Debug
+    - cd build
+    - make -j8
+    - ctest -VV
+  tags:
+    - ubuntu
+  artifacts:
+    when: on_failure
+    expire_in: 1 week
+    paths:
+    - build/Testing/Temporary/LastTest.log
+
+ifort (release):
+  only:
+    refs:
+      - schedules
+  stage: build
+  script:
+    - ./configure build --intel --build-type Release
+    - cd build
+    - make 
+    - ctest -VV
+  tags:
+    - ubuntu
+  artifacts:
+    expire_in: 1 week
+    when: on_failure
+    paths:
+    - build/Testing/Temporary/LastTest.log
+    
+ifort-omp (debug):
+#  only:
+#    refs:
+#      - schedules
+  stage: build
+  script:
+    - ./configure build --intel --omp --build-type Debug
+    - cd build
+    - make -j8
+    - ctest -VV
+  tags:
+    - ubuntu
+  artifacts:
+    expire_in: 1 week
+    when: on_failure
+    paths:
+    - build/Testing/Temporary/LastTest.log   
+
+
+gnu (debug):
+  stage: build
+  script:
+    - ./configure build --gnu --build-type Debug
+    - cd build
+    - make -j8
+    - ctest -VV
+  tags:
+    - ubuntu
+  artifacts:
+    expire_in: 1 week
+    when: on_failure
+    paths:
+    - build/Testing/Temporary/LastTest.log
+
+gnu-hybrid (debug):
+  stage: build
+  script:
+    - ./configure build --gnu --mpi --omp --build-type Debug
+    - cd build
+    - make -j8
+    - ctest -VV
+  tags:
+    - ubuntu
+  artifacts:
+    expire_in: 1 week
+    when: on_failure
+    paths:
+    - build/Testing/Temporary/LastTest.log
+
+gnu (release):
+  only:
+    refs:
+      - schedules
+  stage: build
+  script:
+    - ./configure build --gnu --build-type Release
+    - cd build
+    - make 
+    - ctest -VV
+  tags:
+    - ubuntu
+  artifacts:
+    expire_in: 1 week
+    when: on_failure
+    paths:
+    - build/Testing/Temporary/LastTest.log

CMakeLists.txt

+# Cmake Project file for RelaxSE
+
+cmake_minimum_required(VERSION 3.0)
+project (RelaxSE)
+
+# these are paths that CMake will search for cmake
+# module files that end with .cmake
+list(APPEND CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/cmake)
+
+enable_language (Fortran)
+
+find_package( LAPACK REQUIRED )
+find_package( BLAS REQUIRED )
+  
+# make sure that the default is a RELEASE
+if (NOT CMAKE_BUILD_TYPE)
+  set (CMAKE_BUILD_TYPE RELEASE CACHE STRING
+      "Choose the type of build, options are: None Debug Release Opt Profiling."
+      FORCE)
+endif (NOT CMAKE_BUILD_TYPE)
+
+if (CMAKE_BUILD_TYPE MATCHES Debug)
+  message ("Debug build ")
+  add_definitions(-DVAR_DEBUG)
+elseif (CMAKE_BUILD_TYPE MATCHES Check)
+  message ("Debug build with extra checks")
+  add_definitions(-DVAR_DEBUG)
+else()
+  message ("Build type " ${CMAKE_BUILD_TYPE})
+endif ()
+
+if(ENABLE_NOGEN)
+  message ("Naive (non-generated) implementation -- only for test purposes")
+  add_definitions(-DVAR_NOGEN)
+endif()
+
+# default installation
+get_filename_component (default_prefix ".." ABSOLUTE)
+set (CMAKE_INSTALL_PREFIX ${default_prefix} CACHE STRING
+      "Choose the installation directoryy."
+      FORCE)
+
+# FFLAGS depend on the compiler
+get_filename_component (Fortran_COMPILER_NAME ${CMAKE_Fortran_COMPILER} NAME)
+
+if (CMAKE_Fortran_COMPILER_ID MATCHES GNU)  
+  # gfortran
+  set (CMAKE_Fortran_FLAGS_OPT "-funroll-all-loops -fno-f2c -O3")
+  set (CMAKE_Fortran_FLAGS_RELEASE "-O2")
+  set (CMAKE_Fortran_FLAGS_DEBUG   "-fno-f2c -O0 -g  -fbacktrace ")
+  set (CMAKE_Fortran_FLAGS_CHECK "${CMAKE_Fortran_FLAGS_DEBUG} -Wall -Wextra -Warray-temporaries -Wconversion -Wrealloc-lhs -ffree-line-length-0 -fcheck=all -ffpe-trap=zero,overflow,underflow -finit-real=nan") #-fimplicit-none
+  set(CMAKE_Fortran_FLAGS_PROFILE "${CMAKE_Fortran_FLAGS_RELEASE} -g -pg")
+  if(ENABLE_STATIC_LINKING)
+    set(CMAKE_Fortran_FLAGS
+      "${CMAKE_Fortran_FLAGS} -static"
+      )
+  endif()
+  add_definitions(-DVAR_GNU)
+  if(ENABLE_OMP)
+    add_definitions(-DVAR_OMP)
+    set(CMAKE_Fortran_FLAGS
+      "${CMAKE_Fortran_FLAGS} -fopenmp"
+      )
+  endif()
+
+  if (CMAKE_Fortran_COMPILER_VERSION VERSION_GREATER 10)
+    set(CMAKE_Fortran_FLAGS
+      "${CMAKE_Fortran_FLAGS} -fallow-argument-mismatch"
+      )
+  endif()
+  
+elseif (CMAKE_Fortran_COMPILER_ID MATCHES Intel)
+  # ifort 
+  set (CMAKE_Fortran_FLAGS_OPT "-O3")
+  set (CMAKE_Fortran_FLAGS_RELEASE "-O2")
+  set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g -traceback")
+  set (CMAKE_Fortran_FLAGS_CHECK "${CMAKE_Fortran_FLAGS_DEBUG} -check all -check arg_temp_created")
+  set (CMAKE_SHARED_LIBRARY_LINK_Fortran_FLAGS "-shared-intel")
+  add_definitions(-DVAR_INTEL)
+  if(ENABLE_OMP)
+    add_definitions(-DVAR_OMP)
+    if(NOT CMAKE_Fortran_COMPILER_VERSION VERSION_LESS 18)  
+      set(CMAKE_Fortran_FLAGS
+	"${CMAKE_Fortran_FLAGS} -qopenmp -qoverride-limits" #-threadprivate:compat 
+	)
+    else()
+      set(CMAKE_Fortran_FLAGS
+	"${CMAKE_Fortran_FLAGS} -fopenmp"
+	)
+    endif()
+  endif()
+endif ()
+
+if(ENABLE_MPI)
+  find_package(MPI)
+  if(MPI_Fortran_FOUND) 
+    add_definitions(-DVAR_MPI)
+  else()
+    message(FATAL_ERROR "-- You asked for MPI, but CMake could not find any MPI installation, check $PATH")
+  endif()
+endif()
+
+include(RelaxSE_Sources)
+
+# Common Libraries
+add_library(RelaxSE_common
+  ${RELAXSE_COMMON})
+
+if(MPI_Fortran_FOUND)
+  target_include_directories(RelaxSE_common PRIVATE 
+    ${MPI_Fortran_INCLUDE_PATH})
+  target_link_libraries(RelaxSE_common
+    ${MPI_Fortran_LIBRARIES}
+    )
+endif()
+
+add_library(RelaxSE_IO
+  ${RELAXSE_SOURCES_IO})
+
+add_dependencies(RelaxSE_IO RelaxSE_common)
+
+add_library(RelaxSE_type
+  ${RELAXSE_SOURCES_TYPE})
+
+add_dependencies(RelaxSE_type RelaxSE_IO)
+add_dependencies(RelaxSE_type RelaxSE_common)
+
+#Generated or non-generated Code
+if(ENABLE_NOGEN)
+  add_library(RelaxSE_lib
+    ${RELAXSE_SOURCES}
+    ${RELAXSE_generator_SOURCES})
+else ()
+   add_library(RelaxSE_fockgen
+     ${RELAXSE_fockgen_SOURCES})
+   add_dependencies(RelaxSE_fockgen RelaxSE_IO)
+   add_dependencies(RelaxSE_fockgen RelaxSE_common)
+   add_dependencies(RelaxSE_fockgen RelaxSE_type)
+
+   add_library(RelaxSE_intgen
+     ${RELAXSE_intgen_SOURCES})
+   add_dependencies(RelaxSE_intgen RelaxSE_IO)
+   add_dependencies(RelaxSE_intgen RelaxSE_common)
+   add_dependencies(RelaxSE_intgen RelaxSE_type)
+  
+  add_library(RelaxSE_lib
+    ${RELAXSE_SOURCES}
+    ${RELAXSE_gen_SOURCES})
+  add_dependencies(RelaxSE_lib RelaxSE_fockgen)
+  add_dependencies(RelaxSE_lib RelaxSE_intgen)
+endif()
+
+add_dependencies(RelaxSE_lib RelaxSE_type)
+add_dependencies(RelaxSE_lib RelaxSE_IO)
+add_dependencies(RelaxSE_lib RelaxSE_common)
+
+add_library(RelaxSE_prop
+  ${RELAXSE_SOURCES_prop})
+add_dependencies(RelaxSE_prop RelaxSE_type)
+add_dependencies(RelaxSE_prop RelaxSE_IO)
+add_dependencies(RelaxSE_prop RelaxSE_common)
+add_dependencies(RelaxSE_prop RelaxSE_lib)
+
+
+if(MPI_Fortran_FOUND)
+  target_include_directories(RelaxSE_lib PRIVATE 
+    ${MPI_Fortran_INCLUDE_PATH})
+  target_link_libraries(RelaxSE_lib
+    ${MPI_Fortran_LIBRARIES}
+    )
+endif()
+
+
+#Executables
+if(ENABLE_NOGEN)
+  ### Code generator for the diagonal part
+  add_executable(hdiag.x src/generator/code_gener_hdiag.F90)
+  target_link_libraries(hdiag.x
+    RelaxSE_lib
+    RelaxSE_type
+    RelaxSE_IO
+    RelaxSE_common
+    ${LAPACK_LIBRARIES}
+    ${BLAS_LIBRARIES}
+    )
+
+  ### Code generator for the off-diagonal part
+  add_executable(hvblock.x src/generator/code_gener_hv_blocs.F90)
+  target_link_libraries(hvblock.x
+    RelaxSE_lib
+    RelaxSE_type
+    RelaxSE_IO
+    RelaxSE_common
+    ${LAPACK_LIBRARIES}
+    ${BLAS_LIBRARIES}
+    )
+  
+  execute_process(COMMAND cp -r ${CMAKE_SOURCE_DIR}/src/generator/update_gencode.sh ${CMAKE_BINARY_DIR}/)
+
+  ### SASS program
+  add_executable(relaxse.x src/RelaxSE.F90)
+  target_link_libraries(relaxse.x
+  RelaxSE_lib
+  RelaxSE_type
+  RelaxSE_IO
+  RelaxSE_common
+  ${LAPACK_LIBRARIES}
+  ${BLAS_LIBRARIES}
+  )
+else()
+  ### SASS program
+  add_executable(relaxse.x src/RelaxSE.F90)
+  target_link_libraries(relaxse.x
+    RelaxSE_lib
+    RelaxSE_type
+    RelaxSE_IO
+    RelaxSE_common
+    RelaxSE_fockgen
+    RelaxSE_intgen
+    ${LAPACK_LIBRARIES}
+    ${BLAS_LIBRARIES}
+    )
+endif()
+
+### Code for properties calculations
+add_executable(prop.x src/prop.F90)
+target_link_libraries(prop.x
+  RelaxSE_lib
+  RelaxSE_prop
+  RelaxSE_type
+  RelaxSE_IO
+  RelaxSE_common
+  ${LAPACK_LIBRARIES}
+  ${BLAS_LIBRARIES}
+  )
+
+### Unitests
+enable_testing()
+
+include(Test_Sources)
+
+# copy test scripts to build/test
+execute_process(COMMAND mkdir -p ${CMAKE_BINARY_DIR}/test)
+execute_process(COMMAND cp -r ${CMAKE_SOURCE_DIR}/test/runtest ${CMAKE_BINARY_DIR}/test)
+execute_process(COMMAND cp ${CMAKE_SOURCE_DIR}/test/runtest_config.py ${CMAKE_BINARY_DIR}/test)
+execute_process(COMMAND cp ${CMAKE_SOURCE_DIR}/test/runtest_relaxse.py ${CMAKE_BINARY_DIR}/test)
+execute_process(COMMAND cp ${CMAKE_SOURCE_DIR}/test/runtest_v1.py ${CMAKE_BINARY_DIR}/test)
+
+include(TestsRelaxSE)
+
+include(CTest)
+

COPYING.LESSER

+                   GNU LESSER GENERAL PUBLIC LICENSE
+                       Version 3, 29 June 2007
+
+ Copyright (C) 2007 Free Software Foundation, Inc. <https://fsf.org/>
+ Everyone is permitted to copy and distribute verbatim copies
+ of this license document, but changing it is not allowed.
+
+
+  This version of the GNU Lesser General Public License incorporates
+the terms and conditions of version 3 of the GNU General Public
+License, supplemented by the additional permissions listed below.
+
+  0. Additional Definitions.
+
+  As used herein, "this License" refers to version 3 of the GNU Lesser
+General Public License, and the "GNU GPL" refers to version 3 of the GNU
+General Public License.
+
+  "The Library" refers to a covered work governed by this License,
+other than an Application or a Combined Work as defined below.
+
+  An "Application" is any work that makes use of an interface provided
+by the Library, but which is not otherwise based on the Library.
+Defining a subclass of a class defined by the Library is deemed a mode
+of using an interface provided by the Library.
+
+  A "Combined Work" is a work produced by combining or linking an
+Application with the Library.  The particular version of the Library
+with which the Combined Work was made is also called the "Linked
+Version".
+
+  The "Minimal Corresponding Source" for a Combined Work means the
+Corresponding Source for the Combined Work, excluding any source code
+for portions of the Combined Work that, considered in isolation, are
+based on the Application, and not on the Linked Version.
+
+  The "Corresponding Application Code" for a Combined Work means the
+object code and/or source code for the Application, including any data
+and utility programs needed for reproducing the Combined Work from the
+Application, but excluding the System Libraries of the Combined Work.
+
+  1. Exception to Section 3 of the GNU GPL.
+
+  You may convey a covered work under sections 3 and 4 of this License
+without being bound by section 3 of the GNU GPL.
+
+  2. Conveying Modified Versions.
+
+  If you modify a copy of the Library, and, in your modifications, a
+facility refers to a function or data to be supplied by an Application
+that uses the facility (other than as an argument passed when the
+facility is invoked), then you may convey a copy of the modified
+version:
+
+   a) under this License, provided that you make a good faith effort to
+   ensure that, in the event an Application does not supply the
+   function or data, the facility still operates, and performs
+   whatever part of its purpose remains meaningful, or
+
+   b) under the GNU GPL, with none of the additional permissions of
+   this License applicable to that copy.
+
+  3. Object Code Incorporating Material from Library Header Files.
+
+  The object code form of an Application may incorporate material from
+a header file that is part of the Library.  You may convey such object
+code under terms of your choice, provided that, if the incorporated
+material is not limited to numerical parameters, data structure
+layouts and accessors, or small macros, inline functions and templates
+(ten or fewer lines in length), you do both of the following:
+
+   a) Give prominent notice with each copy of the object code that the
+   Library is used in it and that the Library and its use are
+   covered by this License.
+
+   b) Accompany the object code with a copy of the GNU GPL and this license
+   document.
+
+  4. Combined Works.
+
+  You may convey a Combined Work under terms of your choice that,
+taken together, effectively do not restrict modification of the
+portions of the Library contained in the Combined Work and reverse
+engineering for debugging such modifications, if you also do each of
+the following:
+
+   a) Give prominent notice with each copy of the Combined Work that
+   the Library is used in it and that the Library and its use are
+   covered by this License.
+
+   b) Accompany the Combined Work with a copy of the GNU GPL and this license
+   document.
+
+   c) For a Combined Work that displays copyright notices during
+   execution, include the copyright notice for the Library among
+   these notices, as well as a reference directing the user to the
+   copies of the GNU GPL and this license document.
+
+   d) Do one of the following:
+
+       0) Convey the Minimal Corresponding Source under the terms of this
+       License, and the Corresponding Application Code in a form
+       suitable for, and under terms that permit, the user to
+       recombine or relink the Application with a modified version of
+       the Linked Version to produce a modified Combined Work, in the
+       manner specified by section 6 of the GNU GPL for conveying
+       Corresponding Source.
+
+       1) Use a suitable shared library mechanism for linking with the
+       Library.  A suitable mechanism is one that (a) uses at run time
+       a copy of the Library already present on the user's computer
+       system, and (b) will operate properly with a modified version
+       of the Library that is interface-compatible with the Linked
+       Version.
+
+   e) Provide Installation Information, but only if you would otherwise
+   be required to provide such information under section 6 of the
+   GNU GPL, and only to the extent that such information is
+   necessary to install and execute a modified version of the
+   Combined Work produced by recombining or relinking the
+   Application with a modified version of the Linked Version. (If
+   you use option 4d0, the Installation Information must accompany
+   the Minimal Corresponding Source and Corresponding Application
+   Code. If you use option 4d1, you must provide the Installation
+   Information in the manner specified by section 6 of the GNU GPL
+   for conveying Corresponding Source.)
+
+  5. Combined Libraries.
+
+  You may place library facilities that are a work based on the
+Library side by side in a single library together with other library
+facilities that are not Applications and are not covered by this
+License, and convey such a combined library under terms of your
+choice, if you do both of the following:
+
+   a) Accompany the combined library with a copy of the same work based
+   on the Library, uncombined with any other library facilities,
+   conveyed under the terms of this License.
+
+   b) Give prominent notice with the combined library that part of it
+   is a work based on the Library, and explaining where to find the
+   accompanying uncombined form of the same work.
+
+  6. Revised Versions of the GNU Lesser General Public License.
+
+  The Free Software Foundation may publish revised and/or new versions
+of the GNU Lesser General Public License from time to time. Such new
+versions will be similar in spirit to the present version, but may
+differ in detail to address new problems or concerns.
+
+  Each version is given a distinguishing version number. If the
+Library as you received it specifies that a certain numbered version
+of the GNU Lesser General Public License "or any later version"
+applies to it, you have the option of following the terms and
+conditions either of that published version or of any later version
+published by the Free Software Foundation. If the Library as you
+received it does not specify a version number of the GNU Lesser
+General Public License, you may choose any version of the GNU Lesser
+General Public License ever published by the Free Software Foundation.
+
+  If the Library as you received it specifies that a proxy can decide
+whether future versions of the GNU Lesser General Public License shall
+apply, that proxy's public statement of acceptance of any version is
+permanent authorization for you to choose that version for the
+Library.
\ No newline at end of file

LGPL_header.txt

+!!-------------------------------------------------------
+!!---- Relaxed Selected Excitation (RelaxSE)
+!!-------------------------------------------------------
+!!---- This file is part of RelaxSE
+!!---- 
+!!---- The RelaxSE project is distributed under LGPL. In agreement with the
+!!---- Intergovernmental Convention of the ILL, this software cannot be used
+!!---- in military applications.
+!!---- 
+!!---- Copyright (C) 2016-2021  Institut Laue-Langevin (ILL), Grenoble, FRANCE
+!!----                          Institut Neel - CNRS-UPR2940 (CNRS), Grenoble, FRANCE
+!!---- 
+!!---- Authors: Elisa REBOLINI (ILL)             rebolini@ill.fr
+!!----          Marie-Bernadette LEPETIT (CNRS)  Marie-Bernadette.Lepetit@neel.cnrs.fr
+!!---- 
+!!---- RelaxSE is free software; you can redistribute it and/or
+!!---- modify it under the terms of the GNU Lesser General Public
+!!---- License as published by the Free Software Foundation; either
+!!---- version 3.0 of the License, or (at your option) any later version.
+!!---- 
+!!---- RelaxSE is distributed in the hope that it will be useful,
+!!---- but WITHOUT ANY WARRANTY; without even the implied warranty of
+!!---- MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+!!---- Lesser General Public License for more details.
+!!---- 
+!!---- You should have received a copy of the GNU Lesser General Public
+!!---- License along with this library; if not, see <http://www.gnu.org/licenses/>.
+!!---- 
+
+
+   
+    write(f_gen,'(A)') '!!-------------------------------------------------------'
+    write(f_gen,'(A)') '!!---- Relaxed Selected Excitation (RelaxSE)'
+    write(f_gen,'(A)') '!!-------------------------------------------------------'
+    write(f_gen,'(A)') '!!---- This file is part of RelaxSE'
+    write(f_gen,'(A)') '!!---- '
+    write(f_gen,'(A)') '!!---- The RelaxSE project is distributed under LGPL. In agreement with the'
+    write(f_gen,'(A)') '!!---- Intergovernmental Convention of the ILL, this software cannot be used'
+    write(f_gen,'(A)') '!!---- in military applications.'
+    write(f_gen,'(A)') '!!---- '
+    write(f_gen,'(A)') '!!---- Copyright (C) 2016-2021  Institut Laue-Langevin (ILL), Grenoble, FRANCE'
+    write(f_gen,'(A)') '!!----                          Institut Neel - CNRS-UPR2940 (CNRS), Grenoble, FRANCE'
+    write(f_gen,'(A)') '!!---- '
+    write(f_gen,'(A)') '!!---- Authors: Elisa REBOLINI (ILL)             rebolini@ill.fr'
+    write(f_gen,'(A)') '!!----          Marie-Bernadette LEPETIT (CNRS)  Marie-Bernadette.Lepetit@neel.cnrs.fr'
+    write(f_gen,'(A)') '!!---- '
+    write(f_gen,'(A)') '!!---- RelaxSE is free software; you can redistribute it and/or'
+    write(f_gen,'(A)') '!!---- modify it under the terms of the GNU Lesser General Public'
+    write(f_gen,'(A)') '!!---- License as published by the Free Software Foundation; either'
+    write(f_gen,'(A)') '!!---- version 3.0 of the License, or (at your option) any later version.'
+    write(f_gen,'(A)') '!!---- '
+    write(f_gen,'(A)') '!!---- RelaxSE is distributed in the hope that it will be useful,'
+    write(f_gen,'(A)') '!!---- but WITHOUT ANY WARRANTY; without even the implied warranty of'
+    write(f_gen,'(A)') '!!---- MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU'
+    write(f_gen,'(A)') '!!---- Lesser General Public License for more details.'
+    write(f_gen,'(A)') '!!---- '
+    write(f_gen,'(A)') '!!---- You should have received a copy of the GNU Lesser General Public'
+    write(f_gen,'(A)') '!!---- License along with this library; if not, see <http://www.gnu.org/licenses/>.'
+    write(f_gen,'(A)') '!!---- '

README.md

 # relaxse-code
+--------------------------------------------------
+# Relaxed Selected Excitation (RelaxSE)
+--------------------------------------------------
+
+The RelaxSE project is distributed under LGPL. In agreement with the
+Intergovernmental Convention of the ILL, this software cannot be used
+in military applications.
+
+Copyright (C) 2016-2021  Institut Laue-Langevin (ILL), Grenoble, FRANCE
+                         Institut Neel - CNRS-UPR2940 (CNRS), Grenoble, FRANCE
+
+Authors: Elisa REBOLINI (ILL)             rebolini@ill.fr
+         Marie-Bernadette LEPETIT (CNRS)  Marie-Bernadette.Lepetit@neel.cnrs.fr
+
+RelaxSE is free software; you can redistribute it and/or
+modify it under the terms of the GNU Lesser General Public
+License as published by the Free Software Foundation; either
+version 3.0 of the License, or (at your option) any later version.
+
+RelaxSE is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+Lesser General Public License for more details.
+
+You should have received a copy of the GNU Lesser General Public
+License along with this library; if not, see <http://www.gnu.org/licenses/>.
+
+---
+# Compilation
+---
+
+## Dependencies
+- cmake (>3.5) python (>3.4)
+- fortran compiler (gfortran or ifort)
+- OpenMP and/or MPI for parallel compilation
+- blas and lapack libraries
+
+NB: for linux it might be necessary to make a symlink for blas and lapack
+ln -s libblas.so.3 libblas.a
+ln -s liblapack.so.3 liblapack.a
+
+## Configure 
+- ./configure buildname
+- cd buildname
+- make
+
+## Running
+- INPUT, file.ref0, file.TraInt, file.TraOne in the same directory
+- relaxse.x 
+
+## Compilation options
+CC=`which gcc` CXX=`which g++` FC=`which gfortran` ./configure --build-type Debug builddir
 

cmake/RelaxSE_Sources.cmake

+set(RELAXSE_COMMON
+  src/dimensions.F90