Computer Physics Communications
Published on behalf of Elsevier
ISSN: 00104655
Datasets associated with articles published in Computer Physics Communications

SOSpin, a C++ library for Yukawa decomposition in SO(2N) models
We present in this paper the SOSpin library, which calculates an analytic decomposition of the Yukawa interactions invariant under any SO(2N) group in terms of an SU(N) basis. We make use of the oscillator expansion formalism, where the SO(2N) spinor are in of… 
MCMC2 (version 1.1.2): A Monte Carlo code for multiply charged clusters
This version of the MCMC2 program corrects several glitches of earlier versions and adapts the keyword environment of radial, angular, and evaporation histograms to remove some useless columns in the data files or simply prevent their creation, when desired.… 
RCCPAC: A parallel relativistic coupledcluster program for closedshell atoms and ions in FORTRAN
We report the development of a parallel FORTRAN code, RCCPAC, to solve the relativistic coupledcluster equations for closedshell and onevalence atoms and ions. The parallelization is implemented through the use of message passing interface, which is for The… 
New version of hexecs, the Bspline implementation of exterior complex scaling method for solution of electron–hydrogen scattering
We provide an updated version of the program hexecs originally presented in Comput. Phys. Commun. 185 (2014) 2903–2912. The original version used an iterative method preconditioned by the incomplete LU factorization (ILU), which–though very stable and a large… 
RandSpg: an opensource program for generating atomistic crystal structures with specific spacegroups
A new algorithm, RandSpg, that can be used to generate trial crystal structures with specific space groups and compositions is described. The program has been designed for systems where the atoms are independent of one another, and it is therefore primarily to… 
SPARC: Accurate and efficient finitedifference formulation and parallel implementation of Density Functional Theory: Isolated clusters
As the first component of SPARC (Simulation Package for Abinitio Realspace Calculations), we present an accurate and efficient finitedifference formulation and parallel implementation of Density Functional Theory (DFT) for isolated clusters. Specifically, a… 
ATrack: A new approach for detection of moving objects in FITS images
We have developed a fast, opensource, crossplatform pipeline, called ATrack, for detecting the moving objects (asteroids and comets) in sequential telescope images in FITS format. The pipeline is coded in Python 3. The moving objects are detected using a We… 
Potential Optimization Software for Materials (POSMat)
The Potential Optimization Software for Materials package (POSMat) is presented. POSMat is a powerful tool for the optimization of classical empirical interatomic potentials for use in atomic scale simulations, of which molecular dynamics is the most of the to… 
Updated Core Libraries of the ALPS Project
The open source ALPS (Algorithms and Libraries for Physics Simulations) project provides a collection of physics libraries and applications, with a focus on simulations of lattice models and strongly correlated systems. The libraries provide a convenient set a… 
PyVCI: A flexible opensource code for calculating accurate molecular infrared spectra
The PyVCI program package is a general purpose opensource code for simulating accurate molecular spectra, based upon force field expansions of the potential energy surface in normal mode coordinates. It includes harmonic normal coordinate analysis and (VCI) a… 
New Developments in FeynCalc 9.0
In this note we report on the new version of FeynCalc, a Mathematica package for symbolic semiautomatic evaluation of Feynman diagrams and algebraic expressions in quantum field theory. The main features of version 9.0 are: improved tensor reduction and of of… 
Computeraided cluster expansion: An efficient algebraic approach for open quantum manyparticle systems
We introduce an equation of motion approach that allows for an approximate evaluation of the time evolution of a quantum system, where the algebraic work to derive the equations of motion is done by the computer. The introduced procedures offer a variety of of… 
PHASEGO 3.0: Automatic analysis of synthesis and decomposition conditions for compounds
In this paper, we present a revised version of Phasego 2.0 toolkit which is a package for automatic phase diagram analysis and anharmonic effect corrections. In this new version, the automatic synthesis/decomposition conditions analysis functionality is added… 
Parallel multiphase field simulations with OpenPhase
The opensource software project OpenPhase allows the threedimensional simulation of microstructural evolution using the multiphase field method. The core modules of OpenPhase and their implementation as well as their parallelization for a distributedmemory… 
TIMEDELn: A program for the detection and parametrization of overlapping resonances using the timedelay method
TIMEDELn implements the timedelay method of determining resonance parameters from the characteristic Lorentzian form displayed by the largest eigenvalues of the timedelay matrix. TIMEDELn constructs the timedelay matrix from input Kmatrices and analyses be… 
A finiteelement toolbox for the stationary Gross–Pitaevskii equation with rotation
We present a new numerical system using classical finite elements with mesh adaptivity for computing stationary solutions of the Gross–Pitaevskii equation. The programs are written as a toolbox for FreeFem++ (www.freefem.org), a free finiteelement software to… 
ProtoMD: A prototyping toolkit for multiscale molecular dynamics
ProtoMD is a toolkit that facilitates the development of algorithms for multiscale molecular dynamics (MD) simulations. It is designed for multiscale methods which capture the dynamic transfer of information across multiple spatial scales, such as the atomic a… 
HASEonGPU—An adaptive, loadbalanced MPI/GPUcode for calculating the amplified spontaneous emission in high power laser media
We present an adaptive Monte Carlo algorithm for computing the amplified spontaneous emission (ASE) flux in laser gain media pumped by pulsed lasers. With the design of high power lasers in mind, which require large size gain media, we have developed the open… 
APINetworks Java. A Java approach to the efficient treatment of largescale complex networks
We present a new version of the core structural package of our Application Programming Interface, APINetworks, for the treatment of complex networks in arbitrary computational environments. The new version is written in Java and presents several advantages the… 
WavePacket: A Matlab package for numerical quantum dynamics. I: Closed quantum systems and discrete variable representations
WavePacket is an opensource program package for the numerical simulation of quantummechanical dynamics. It can be used to solve timeindependent or timedependent linear Schrödinger and Liouville–von Neumannequations in one or more dimensions. Also coupled…