Computer Physics Communications

A program to calculate the oscillator brackets, or Talmi–Moshinsky–Smirnov coefficients, is presented. The recursion with respect to radial quantum numbers is employed. The listed runs show that the program is very fast and it produces accurate results up to very high oscillator excitations. The amount of computations per bracket does not increase with the increase of quantum numbers. In one of the presented versions, the program provides the sets of all existing brackets of a given parity pertaining to oscillator excitations and total angular momenta which lie within given ranges. In the other version, the subsets of such brackets having given angular momenta are produced. Such type arrays of the brackets are quite convenient for majority of applications. These arrays are made compact due to use of suitable combinations of partial angular momenta as array arguments. The program is easy to implement and follow. Comparisons are made with results of programs based on the explicit expression for the brackets.

The mechanical and rheological behaviour of particulate and granular assemblies is significantly influenced by the shape of their individual particles. We present a code that implements shape characterisation of three-dimensional particles in an automated and rigorous manner, allowing for the processing of samples composed of thousands of irregular particles within affordable time runs. The input particle geometries can be provided in one of the following forms: segmented labelled images, three-dimensional surface meshes, tetrahedral meshes or point-clouds. These can be complemented with surface texture profiles. Shape characterisation is implemented for three key aspects of shape, namely surface roughness, roundness and form. Also, simplified particle shapes are generated by the code which can be used in numerical simulations to characterise the mechanical behaviour of particulate assemblies, using numerical approaches such as the Discrete Element method and Molecular Dynamics. Combining these two features in one automated framework, the code allows not only to characterise the original granular material but also to monitor how its morphological characteristics change as the shape of the particles is simplified according to the chosen fidelity level for the application of interest.

We have developed a Mathematica program package SpaceGroupIrep which is a database and tool set for irreducible representations (IRs) of space group in BC convention, i.e. the convention used in the famous book “The mathematical theory of symmetry in solids” by C.J. Bradley & A.P. Cracknell. Using this package, elements of any space group, little group, Herring little group, or central extension of little co-group can be easily obtained. This package can give not only little-group (LG) IRs for any k-point but also space-group (SG) IRs for any k-stars in intuitive table form, and both single-valued and double-valued IRs are supported. This package can calculate the decomposition of the direct product of SG IRs for any two k-stars. This package can determine the LG IRs of Bloch states in energy bands in BC convention and this works for any input primitive cell thanks to its ability to convert any input cell to a cell in BC convention. This package can also provide the correspondence of k-points and LG IR labels between BCS (Bilbao Crystallographic Server) and BC conventions. In a word, the package SpaceGroupIrep is very useful for both study and research, e.g. for analyzing band topology or determining selection rules.

Coupled-cluster Green's function (GFCC) calculation has drawn much attention in the recent years for targeting the molecular and material electronic structure problems from a many-body perspective in a systematically improvable way. However, GFCC calculations on scientific computing clusters usually suffer from expensive higher dimensional tensor contractions in the complex space, expensive inter-process communication, and severe load imbalance, which limits it's use for tackling electronic structure problems. Here we present a numerical library prototype that is specifically designed for large-scale GFCC calculations. The design of the library is focused on a systematically optimal computing strategy to improve its scalability and efficiency. The performance of the library is demonstrated by the relevant profiling analysis of running GFCC calculations on remote giant computing clusters. The capability of the library is highlighted by computing a wide near valence band of a fullerene C60 molecule for the first time at the GFCCSD level that shows excellent agreement with the experimental spectrum.

The NTMpy code package allows for simulating the one-dimensional thermal response of multilayer samples after optical excitation, as in a typical pump-probe experiment. Several Python routines are combined and optimized to solve coupled heat diffusion equations in one dimension, on arbitrary piecewise homogeneous material stacks, in the framework of the so-called three-temperature model. The energy source deposited in the material is modelled as a light pulse of arbitrary cross-section and temporal profile. A transfer matrix method enables the calculation of realistic light absorption in presence of scattering interfaces as in multilayer samples. The open source code is fully object-oriented to enable a user-friendly and intuitive interface for adjusting the physically relevant input parameters. Here, we describe the mathematical background of the code, we lay out the workflow, and we validate the functionality of our package by comparing it to commercial software, as well as to experimental transient reflectivity data recorded in a pump-probe experiment with femtosecond light pulses.

HepLib is a C++ Library for computations in High Energy Physics, it works on top of GiNaC, a well-established C++ library used to perform symbolic computations. HepLib combines serval well-known packages to get high efficiency, including qgraf to generate Feynman aptitudes, FORM to perform Dirac/Color matrix related computations, and FIRE or KIRA for integration-by-parts (IBP) reduction. Another core feature of HepLib lies in the numerical evaluation of master integrals using sector decomposition, which is a general method widely used in high-order numerical computation and has been implemented in many public packages in many different languages, and we present another implementation in the language of C++ with many new features. We use GiNaC to handle the symbolic operations, and export the corresponding integrand into an optimized C++ code, that will be compiled internally and linked dynamically, a customizable numerical integrator is selected to perform the numerical integration, while the integrand can be evaluated in different float precisions, including the arbitrary precision supported by MPFR.

General Utility Lattice Program (GULP) is an important software to the scientific community and available free for academic use. GULP allows studying several properties of solid materials since it has implemented an extensive list of interatomic potentials. However, an important step in the atomistic simulations is to determine the interatomic potential parameters and this step usually demands much time to be performed. In this work, we advance a user-friendly code written in the Python language called ParamGULP, which is designed to fit potential parameters with the help of the SciPy library. As far as we know, ParamGULP is the only Python code available for such a purpose and provides an alternative means of fitting to the algorithms built into GULP, being applied to any potential. In addition, the use and efficiency of our code were shown by applying it to obtain a set of interatomic potentials to reproduce the family of the RFeO_3 structures, where R stands for Dy, Er, Eu, Gd, Ho, Lu, Pr, Sm, Tb, Tm, and Yb. By considering some case studies, the benefits offered by ParamGULP for obtaining potential parameters could be noted. ParamGULP is designed to make the parameterization of interatomic potentials more efficient, further increasing and extending the use of GULP.

A new version of the code system PENGEOM, which provides a complete set of tools to handle different geometries in Monte Carlo simulations of radiation transport, is presented. The distribution package consists of a set of Fortran subroutines and a Java graphical user interface that allows building and debugging the geometry-definition file, and producing images of the geometry in two- and three-dimensions. A detailed description of these tools is given in the original paper [Comput. Phys. Commun. 199 (2016) 102–113] and in the code manual included in the distribution package. The present new version corrects a bug in the Fortran subroutines, and it includes various improvements of the Java graphical user interface. The previous version of this program (AEYH_v1_0) may be found at https://doi.org/10.1016/j.cpc.2015.09.019.

We present OpenMP version of a Fortran program for solving the Gross–Pitaevskii equation for a harmonically trapped three-component rotating spin-1 spinor Bose–Einstein condensate (BEC) in two spatial dimensions with or without spin–orbit (SO) and Rabi couplings. The program uses either Rashba or Dresselhaus SO coupling. We use the split-step Crank–Nicolson discretization scheme for imaginary- and real-time propagation to calculate stationary states and BEC dynamics, respectively.

We present PDFFlow, a new software for fast evaluation of parton distribution functions (PDFs) designed for platforms with hardware accelerators. PDFs are essential for the calculation of particle physics observables through Monte Carlo simulation techniques. The evaluation of a generic set of PDFs for quarks and gluon at a given momentum fraction and energy scale requires the implementation of interpolation algorithms as introduced for the first time by the LHAPDF project. PDFFlow extends and implements these interpolation algorithms using Google's TensorFlow library providing the capabilities to perform PDF evaluations taking fully advantage of multi-threading CPU and GPU setups. We benchmark the performance of this library on multiple scenarios relevant for the particle physics community.