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vignette|Supercalculateur IBM Blue Gene/P.|240x240px vignette|300x300px|Simulation en Fortran de l'accrétion autour d'un trou noir (www.bhac.science). Densité à gauche et densité d'énergie magnétique à droite (zoom). Fortran (mathematical mula slating system) est un langage de programmation généraliste dont le domaine de prédilection est le calcul scientifique et le calcul numérique. Il est utilisé aussi bien sur ordinateur personnel que sur les superordinateurs, où il sert d'ailleurs à tester leurs performances dans le cadre du classement TOP500 des superordinateurs les plus puissants au monde, entre autres grâce à la bibliothèque LINPACK. Le nombre de bibliothèques scientifiques écrites en Fortran, éprouvées et améliorées pendant de longues années, et les efforts continus consacrés aux compilateurs pour exploiter au fil des décennies les nouvelles possibilités des calculateurs (vectorisation, coprocesseurs, parallélisme) ont maintenu l'usage de ce langage qui ne cesse d'évoluer. Pa

Irvsp: To obtain irreducible representations of electronic states in the VASP

Zhijun Wang, Quansheng Wu

We present an open-source program irvsp, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package. This code is fed with plane-wave-based wavefunctions (e.g. WAVECAR) and space group operators (listed in OUTCAR), which are generated by the VASP package. This program computes the traces of matrix presentations and determines the corresponding irreducible representations for all energy bands and all the k-points in the three-dimensional Brillouin zone. It also works with spin-orbit coupling (SOC), i.e., for double groups. It is in particular useful to analyze energy bands, their connectivities, and band topology, after the establishment of the theory of topological quantum chemistry. Accordingly, the associated library -irrep_bcs.a - is developed, which can be easily linked to by other ab-initio packages. In addition, the program has been extended to orthogonal tight-binding (TB) Hamiltonians, e.g. electronic or phononic TB Hamiltonians. A sister program is presented as well. Program summary Program title: irvsp CPC Library link to program files: http://doi.org/10.1763/y9ds5nnm2f.1 Licensing provisions: GNU Lesser General Public License Programming language: Fortran 90/77 Nature of problem: Determining irreducible representations for all energy bands and all the k-points in 230 space groups. It is in particular useful to analyze energy bands, their connectivities, and band topology. Solution method: By computing the traces of matrix presentations of space group operators for the eigen-wavefunctions at a certain k-point in a given space group, one can determine irreducible representations for them. (C) 2020 Elsevier B.V. All rights reserved.

ELSEVIER2021

SixTrack V and runtime environment

Riccardo De Maria, Massimo Giovannozzi, Giovanni Iadarola, Dario Pellegrini, Igor Zacharov

SixTrack is a single-particle tracking code for high-energy circular accelerators routinely used at CERN for the Large Hadron Collider (LHC), its luminosity upgrade (HL-LHC), the Future Circular Collider (FCC) and the Super Proton Synchrotron (SPS) simulations. The code is based on a 6D symplectic tracking engine, which is optimized for long-term tracking simulations and delivers fully reproducible results on several platforms. It also includes multiple scattering engines for beam{matter interaction studies, as well as facilities to run the integrated simulations with external particle matter interaction codes. These features differentiate SixTrack from general-purpose, optics-design software. The code recently underwent a major restructuring to merge the advanced features into a single branch, such as multiple ion species, interface with external codes and high-performance input/output. This restructuring also removed a large number of compilation flags, instead enabling/disabling the functionality with runtime options. In the process, the code was moved from Fortran 77 to Fortran 2018 standard, also allowing and achieving a better modularization. Physics models (beam-beam effects, Radio-Frequency (RF) multipoles, current carrying wires, solenoid and electron lenses) and methods (symplecticity check) have also been reviewed and refined to offer more accurate results. The SixDesk runtime environment allows the user to manage the large batches of simulations required for accurate predictions of the dynamic aperture. SixDesk supports several cluster environments available at CERN as well as submitting jobs to the LHC@Home volunteering computing project, which enables volunteers contributing with their hardware to CERN simulation. SixTrackLib is a new library aimed at providing a portable and flexible tracking engine for single- and multi-particle problems using the models and formalism of SixTrack. The library is able to run in CPUs as well as graphical processing units (GPUs). This contribution presents the status of the code, summarizes the main existing features and provides details about the main development lines SixTrack, SixDesk and SixTrackLib.

2019

BOLTZWANN: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

Boris Kozinsky, Nicola Marzari, Giovanni Pizzi

We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite system are solved in the constant relaxation-time approximation and band energies and band derivatives are obtained via Wannier interpolations. Thanks to the exponential localization of the Wannier functions obtained, very high accuracy in the Brillouin zone integrals can be achieved with very moderate computational costs. Moreover, the analytical expression for the band derivatives in the Wannier basis resolves any issues that may occur when evaluating derivatives near band crossings. The code is tested on binary and ternary skutterudites CoSb3 and CoGe3/2 S-3/2. Program summary Program title: BoltzWann Catalogue identifier: AEQX_v1_0 Program summaiy URL: http://cpc.cs.qub.ac.uk/summaries/AEQX_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 710 810 No. of bytes in distributed program, including test data, etc.: 8 337 000 Distribution format: tar.gz Programming language: Fortran 90. Computer: Any architecture with a Fortran 90 compiler. Operating system: Linux, Windows, Solaris, AIX, Tru64 Unix, OSX. Has the code been vectorized or parallelized?: Yes. RAM: The example requires approximately 10 MB. Classification: 7.3, 7.9. External routines: BLAS and LAPACK (available on http://www.netlib.org/); MPI libraries (optional) for parallel execution Nature of problem: Obtain electronic and thermoelectric transport properties for crystals. Solution method: The Boltzmann transport equations in the constant relaxation-time approximation are used. These equations require the integration of the band velocities over all the Brillouin zone; this is done numerically on a sufficiently dense k grid. Band energies and band derivatives are obtained by interpolation using the maximally-localized Wannier functions basis obtained with a preliminary run of the Wannier90 code. Unusual features: The maximally-localized Wannier functions interpolation scheme allows the use of analytical formulas (instead of finite-difference methods) to obtain the band derivatives. Additional comments: This is a package that is tightly integrated with the Wannier90 code (http://www.wannier.org). The Wannier90 code is included in the distribution package. Running time: The example runs (in its serial version) in less than 2 min. (C) 2013 Elsevier B.V. All rights reserved.