The DEPOSIT computer code: Calculations of electron-loss cross-sections for complex ions colliding with neutral atoms

A description of the DEPOSIT computer code is presented. The code is intended to calculate total and m-fold electron-loss cross-sections (m is the number of ionized electrons) and the energy T(b) deposited to the projectile (positive or negative ion) during a collision with a neutral atom at low and intermediate collision energies as a function of the impact parameter b. The deposited energy is calculated as a 3D integral over the projectile coordinate space in the classical energy-deposition model. Examples of the calculated deposited energies, ionization probabilities and electron-loss cross-sections are given as well as the description of the input and output data. Program summary Program title: DEPOSIT Catalogue identifier: AENP_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AENP_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 8726 No. of bytes in distributed program, including test data, etc.: 126650 Distribution format: tar.gz Programming language: C++. Computer: Any computer that can run C++ compiler. Operating system: Any operating system that can run C++. Has the code been vectorised or parallelized?: An MPI version is included in the distribution. Classification: 2.4, 2.6, 4.10, 4.11. Nature of problem: For a given impact parameter b to calculate the deposited energy T(b) as a 3D integral over a coordinate space, and ionization probabilities P-m(b). For a given energy to calculate the total and m-fold electron-loss cross-sections using T (b) values. Solution method: Direct calculation of the 3D integral T(b). The one-dimensional quadrature formula of the highest accuracy based upon the nodes of the Yacobi polynomials for the cos theta = x is an element of [-1, 1] angular variable is applied. The Simpson rule for the phi is an element of [0, 2 pi] angular variable is used. The Newton-Cotes pattern of the seventh order embedded into every segment of the logarithmic grid for the radial variable r is an element of [0, infinity] is applied. Clamped cubic spline interpolation is done for the integrand of the T(b). The bisection method and further parabolic interpolation is applied for the solving of the nonlinear equation for the total cross-section. The Simpson rule for the m-fold cross-section calculation is applied. Running time: For a given energy, the total and m-fold cross-sections are calculated within about 15 min on an 8-core system. The running time is directly proportional to the number of cores. (C) 2012 Elsevier B.V. All rights reserved.