/rhOver

rhOver – a FORTRAN program to determine magnetic anisotropy and related properties for dysprosium(III) single-ion magnets by semi-empirical approaches

Primary LanguageFortranMIT LicenseMIT

License Issues

rhOver

Installation

  1. Prerequisites

    Development files and libraries of LAPACK and BLAS need to be installed to build rhOver succesfully.

  2. Downloading

    The latest rhOver source code can be obtained by the following command:

    git clone https://github.com/micb25/rhOver

    Enter the newly created subdirectory "rhOver" by typing:

    cd rhOver

    In addition, rhOver utilizes libboys to calculate molecular integrals. Hence, the corresponding files need to be obtained via the following command:

    git submodule update --init --recursive

  3. Compilation

    Select your Fortran compiler (gfortran or ifort) and the parallelization (serial, OpenMP) with the corresponding Makefile for your platform (only 64-bit supported):

    ln -s Makefiles/TARGET Makefile

    where TARGET refers to the following available targets:

    gfortran-serial		GNU gfortran
gfortran-omp		GNU gfortran with OpenMP parallelization
ifort-serial		Intel Fortran Compiler
ifort-omp		Intel Fortran Compiler with OpenMP parallelization

    rhOver was tested with the following compilers:

    • gfortran 4.4.6
    • gfortran 4.8.5
    • gfortran 5.2.0
    • gfortran 7.3.1
    • gfortran 7.4.1
    • ifort version 12.1.6

    The following command compiles rhOver and creates the executable './rhover' in the source directory:

    make

  4. Run rhOver

    A variety of sample input files for rhOver is given in the Examples/ folder. The rhOver job can be started from the command line with the following command:

    /path/to/rhover input.dy3 > output.log

    Note: The stack limit should be set to 'unlimited' by running the command ulimit -s unlimited before running rhOver, otherwise it can happen that rhOver crashes during matrix algebra operations.

Citation

Please quote the usage of the rhOver program and any scientific results in any form obtained with it by the following reference:

rhOver: Determination of Magnetic Anisotropy and Related Properties for Dysprosium(III) Single-Ion Magnets by Semi-Empirical Approaches utilizing Hartree-Fock Wave Functions. Michael Böhme, Winfried Plass, J. Comput. Chem. 2018, 39 (32), 2697–2712. DOI: 10.1002/jcc.25565