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Humboldt-Universität zu Berlin - Mathematisch-Naturwissen­schaft­liche Fakultät - Quantenchemie der Festkörper/ Katalyse

Installation

To build the code you need the GNU build system (also known as autotools). Compilation may be done in principle by any C++ compiler, but we have tested it with GNU and INTEL compilers. Before runing the "make" command you need of course put your directories to the paths in ./configure part.

GNU Compiler (v 4.9.2, C++11 feature complete)

To compile MonaLisa with standard GNU compilers do this:

aclocal
autoconf
automake --add-missing
./configure 'F77=/opt/gcc-4.9.2/bin/gfortran-4.9.2' 'FC=/opt/gcc-4.9.2/bin/gfortran-4.9.2' \
            'CC=/opt/gcc-4.9.2/bin/gcc-4.9.2' 'CFLAGS=-g -O3' 'CXX=/opt/gcc-4.9.2/bin/g++-4.9.2' \
            'CXXFLAGS=-g -O3 -std=c++11 -Wl,-rpath,/opt/gcc-4.9.2/lib64'
make

Of course the paths in configure may differ on your computer

Intel Compiler

To compile MonaLisa with INTEL compiler do this:

module load XE2015.0.1.133
aclocal

autoconf
automake --add-missing
./configure 'CC=icc' 'F77=ifort' 'FC=ifort' 'CXX=icpc' 'CXXFLAGS=-g -O3 -std=c++11 -cxxlib=/opt/gcc-4.9.2/ -gxx-name=g++-4.9.2' 'LDFLAGS=-static' 'LIBS=-lpthread'
make

Once again the paths in configure line may differ on your computer. Also not everywhere modules are defined. In such case you need to specify the whole path to selected compiler.