MCEND (multi-configuration electron-nuclear dynamics) is a quantum dynamics code for simultaneous propagation of electrons and nuclei, written in Fortran90.
MCEND requires Blas, Lapack and FFTW3 libraries; the tools require python3 and numpy, plus additional python libraries. The documentation requires doxygen. You will need a Fortran compiler to compile the source code. Intel Fortran is recommended as the resulting binary is computationally more efficient.
On Ubuntu, for an Intel Fortran version of 2023.2.0:
sudo apt-get install intel-oneapi-compiler-fortran-2023.2.0 intel-oneapi-mkl-2023.2.0 libfftw3-dev
On MacOS, install the intel oneapi base and hpc kit. Also, you need the xcode command line tools. Install fftw3 using
brew install fftw3
To use gfortran, install it using
brew install gfortran
Compilation with ifort or gfortran is then possible using the make classic or make gfortran commands as described below.\
To compile the source code, type
make
in the MCEND directory.
There are also different options available: Compile with Intel classic ifort compiler
make classic
Compile with gnu Fortran
make gfortran
All of these can also be used with options for debugging and no optimization (otherwise, -O3 optimization is used). Just combine the compiler option with the debug option, for example for intel classic:
make classic_debug
Alternatively, make debug (for ifx) and make debug_gfortran (for gfortran) are available.
The source code compiles and runs on linux and MacOS, it has not been tested on Windows.
In order to run MCEND, you need to install the basis library. Either clone the library directly into a directory of your choice, or use it through the provided git submodule. In order to check out the files of the submodule, either clone MCEND directly using the --recursive flag, or type
git submodule update --init --recursive
in your terminal within the MCEND folder. You should then find all the basis set files inside MCEND-library/basis_library/.
To provide the directory of the basis set files, you can either set absolute or relative paths for the intpath input parameter in the input file. Or, for ease of use, set an MCEND_BASIS_LIBRARY environment variable to point to the MCEND basis set library. For example, in bash:
export MCEND_BASIS_LIBRARY=/User/username/MCEND-libary/basis_library
where you need to adapt the path accordingly. Then the intpath variable only requires the name of the basis set, for example intpath = integrals_H2-g4bf27.
The source code documentation can be build on your local machine using
cd doc
doxygen Doxyfile
Open the resulting doc/html/index.html with your browser.