dotCall64: An Efficient Interface to Compiled C/C++ and Fortran Code Supporting Long Vectors

The R functions .C() and .Fortran() can be used to call compiled C/C++ and Fortran code from R. This so-called foreign function interface is convenient, since it does not require any interactions with the C API of R. However, it does not support long vectors (i.e., vectors of more than 2^31 elements). To overcome this limitation, the R package dotCall64 provides .C64(), which can be used to call compiled C/C++ and Fortran functions. It transparently supports long vectors and does the necessary castings to pass numeric R vectors to 64-bit integer arguments of the compiled code. Moreover, .C64() features a mechanism to avoid unnecessary copies of function arguments, making it efficient in terms of speed and memory usage.Comment: 17 page

Kranc: a Mathematica application to generate numerical codes for tensorial evolution equations

We present a suite of Mathematica-based computer-algebra packages, termed "Kranc", which comprise a toolbox to convert (tensorial) systems of partial differential evolution equations to parallelized C or Fortran code. Kranc can be used as a "rapid prototyping" system for physicists or mathematicians handling very complicated systems of partial differential equations, but through integration into the Cactus computational toolkit we can also produce efficient parallelized production codes. Our work is motivated by the field of numerical relativity, where Kranc is used as a research tool by the authors. In this paper we describe the design and implementation of both the Mathematica packages and the resulting code, we discuss some example applications, and provide results on the performance of an example numerical code for the Einstein equations.Comment: 24 pages, 1 figure. Corresponds to journal versio

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.Comment: 36 pages, 5 figures, resubmitted to J.Phys.: Condens. Matte