An improved version of ISICS: A program for calculating K-, L- and M-shell cross sections from PWBA and ECPSSR theory using a personal computer

The formatting of the M-shell atomic parameters imbedded in file XCSC.H in ISICS has been corrected. The problem only affected cross section calculations for Uranium and heavier elements. The corrected version of ISICS has been re-compiled and is now available.

New version program summary

Program title: ISICSCatalogue identifier: ADDS_v3_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADDS_v3_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 4645No. of bytes in distributed program, including test data, etc.: 106 731Distribution format: tar.gzProgramming language: C++Computer: 80486 or higher-level PCsOperating system: WINDOWS 98 through WINDOWS XPClassification: 16.7Does the new version supersede the previous version?: YesNature of problem: Ionization and X-ray production cross section calculations for ion-atom collisions.Solution method: Numerical integration of form factor using a logarithmic transform and Gaussian quadrature, plus exact integration limits.Reasons for new version: The formatting of the M-shell atomic parameters involving cross section calculations for Uranium and heavier elements needed to be corrected.Summary of revisions: The affected file XCSC.H in ISICS has been corrected and ISICS has been recompiled.Restrictions: The consumed CPU time increases with the atomic shell (K, L, M), but execution is still very fast.Running time: This depends on which shell and the number of different energies to be used in the calculation. For example, to calculate K-shell cross sections for protons striking carbon for 19 different proton energies it took less than 10 s; to calculate M-shell cross sections for protons on gold for 21 proton energies it took 4.2 min.     

An improved version of ISICS: a program for calculating K-, L- and M-shell cross sections from PWBA and ECPSSR theory using a personal computer

The C program, ISICS [Z. Liu, S.J. Cipolla, Comput. Phys. Comm. 97 (1996) 315-330], which calculates ionization and X-ray production cross-sections using PWBA and ECPSSR theory, has been enhanced to include new options, correct some minor flaws, and to make the program more versatile.

Program summary

Title of program: ISICSCatalog identifier: ADDS_v2_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADDS_v2_0Program available from: CPC Program Library, Queen's University of Belfast, N. IrelandOperating system under which the program has been tested: WINDOWS XPProgram language used: CComputer: 80486 or higher-level PCsNo. of lines in distributed program, including test data, etc.: 5343No. of bytes in distributed program, including test data, etc.: 151 838Distribution format: tar.gzCatalogue identifier of previous version: ADDSJournal reference of previous version: Comput. Phys. Comm. 97 (1996) 315-330Does the new version supersede the previous version: YesNature of the physical problem: Ionization and X-ray production cross-section calculations for ion-atom collisions.Reasons for new version: Increased functionality and new options.Summary of revisions: Option for the united-atom approximation for binding-energy correction; easier inputting of updated atomic parameters; extension of projectile energy down to eV range; accounting for DHS wave function in K-shell ionization; other miscellaneous changes.Method of solution: Numerical integration of form factor using a logarithmic transform and Gaussian quadrature, plus exact integration limits.Restrictions on the complexity of the problem: The consumed CPU time increases with the atomic shell (K, L, M), but execution is still very fast.Typical running time: No change from previous version.Unusual features of the program: No     

ISICS2011, an updated version of ISICS: A program for calculation K-, L-, and M-shell cross sections from PWBA and ECPSSR theories using a personal computer

In this new version of ISICS, called ISICS2011, a few omissions and incorrect entries in the built-in file of electron binding energies have been corrected; operational situations leading to un-physical behavior have been identified and flagged.

New version program summary

Program title: ISICS2011Catalogue identifier: ADDS_v5_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADDS_v5_0.htmlProgram obtainable from: CPC Program Library, Queen?s University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 6011No. of bytes in distributed program, including test data, etc.: 130 587Distribution format: tar.gzProgramming language: CComputer: 80486 or higher-level PCsOperating system: WINDOWS XP and all earlier operating systemsClassification: 16.7Catalogue identifier of previous version: ADDS_v4_0Journal reference of previous version: Comput. Phys. Commun. 180 (2009) 1716.Does the new version supersede the previous version?: YesNature of problem: Ionization and X-ray production cross section calculations for ion–atom collisions.Solution method: Numerical integration of form factor using a logarithmic transform and Gaussian quadrature, plus exact integration limits.Reasons for new version: General need for higher precision in output format for projectile energies; some built-in binding energies needed correcting; some anomalous results occur due to faulty read-in data or calculated parameters becoming un-physical; erroneous calculations could result for the L and M shells when restricted K-shell options are inadvertently chosen; to achieve general compatibility with ISICSoo, a companion C++ version that is portable to Linux and MacOS platforms, has been submitted for publication in the CPC Program Library approximately at the same time as this present new standalone version of ISICS [1].Summary of revisions: The format field for projectile energies in the output has been expanded from two to four decimal places in order to distinguish between closely spaced energy values. There were a few entries in the executable binding energy file that needed correcting; K shell of Eu, M shells of Zn, M1 shell of Kr. The corrected values were also entered in the ENERGY.DAT file. In addition, an alternate data file of binding energies is included, called ENERGY_GW.DAT, which is more up-to-date [2]. Likewise, an alternate atomic parameters data file is now included, called FLOURE_JC.DAT, which is more up-to-date [3] fluorescence yields for the K and L shells and Coster–Kronig parameters for the L shell. Both data files can be read in using the -f usage option. To do this, the original energy file should be renamed and saved (e.g., ENERGY_BB.DAT) and the new file (ENERGY_GW.DAT ) should be duplicated as ENERGY.DAT to be read in using the -f option. Similarly for reading in an alternate FLOURE.DAT file. As with previous versions, the user can also simply input different values of any input quantity by invoking the “specify your own parameters” option from the main menu. You can also use this option to simply check the values of the built-in values of the parameters. If it still happens that a zero binding energy for a particular sub-shell is read in, the program will not completely abort, but will calculate results for the other sub-shells while setting the affected sub-shell output to zero. In calculating the Coulomb deflection factor, if the quantity inside the radical sign of the parameter zs becomes zero or negative, to prevent the program from aborting, the PWBA cross sections are still calculated while the ECPSSR cross sections are set to zero. This situation can happen for very low energy collisions, such as were noticed for helium ions on copper at energies of E?11.2 keV. It was observed during the engineering of ISICSoo [1] that erroneous calculations could result for the L- and M-shell cases when restricted K-shell R or HSR scaling options were inappropriately chosen. The program has now been fixed so that these inappropriate options are ignored for the L and M shells. In the previous versions, the usage for inputting a batch data file was incorrectly stated in the Users Manual as -Bxxx; the correct designation is -Fxxx, or alternatively, -Ixxx, as indicated on the usage screen in running the program.A revised Users Manual is also available.Restrictions: The consumed CPU time increases with the atomic shell (K, L, M), but execution is still very fast.Running time: This depends on which shell and the number of different energies to be used in the calculation. The running time is not significantly changed from the previous version.References:

• [1] 

  M. Batic, M.G. Pia, S. Cipolla, Comput. Phys. Commun. (2011), submitted for publication.

• [2] 

  http://www.jlab.org/~gwyn/ebindene.html.

• [3] 

  J. Campbell, At. Data Nucl. Data Tables 85 (2003) 291.

     

ISICS: A program for calculating K-, L- and M-shell cross sections from ECPSSR theory using a personal computer

A versatile and fast C-language program has been developed to exactly calculate ionization and x-ray production cross sections using the ECPSSR theory. All elements and any projectile can be selected for any range of energies and energy increments. Coulomb excitation form factors are numerically calculated in the program. Comparisons are presented between program calculations and those obtained by standard procedures from other sources. The program is available in compiled form and in source code for modification by the user. User options include selecting a relativistic calculation of the projectile ion velocity. Electron capture by the projectile is not incorporated into the program at this time.     

ERCS08: A FORTRAN program equipped with a Windows graphics user interface that calculates ECPSSR cross sections for the removal of atomic electrons

ERCS08 is a program for computing the atomic electron removal cross sections. It is written in FORTRAN in order to make it more portable and easier to customize by a large community of physicists, but it also comes with a separate windows graphics user interface control application ERCS08w that makes it easy to quickly prepare the input file, run the program, as well as view and analyze the output. The calculations are based on the ECPSSR theory for direct (Coulomb) ionization and non-radiative electron capture. With versatility in mind, the program allows for selective inclusion or exclusion of individual contributions to the cross sections from effects such as projectile energy loss, Coulomb deflection of the projectile, perturbation of electron's stationary state (polarization and binding), as well as relativity. This makes it straightforward to assess the importance of each effect in a given collision regime. The control application also makes it easy to setup for calculations in inverse kinematics (i.e. ionization of projectile ions by target atoms or ions).

Program summary

Program title: ERCS08Catalogue identifier: AECU_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECU_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 12 832No. of bytes in distributed program, including test data, etc.: 318 420Distribution format: tar.gzProgramming language: Once the input file is prepared (using a text editor or ERCS08w), all the calculations are done in FORTRAN using double precision.Computer: see “Operating system” belowOperating system: The main program (ERCS08) can run on any computer equipped with a FORTRAN compiler. Its pre-compiled executable file (supplied) runs under DOS or Windows. The supplied graphics user interface control application (ERCS08w) requires a Windows operating system. ERCS08w is designed to be used along with a text editor. Any editor can be used, including the one that comes with the operating system (for example, Edit for DOS or Notepad for Windows).Classification: 16.7, 16.8Nature of problem: ECPSSR has become a typical tag word for a theory that goes beyond the standard plane wave Born approximation (PWBA) in order to predict the cross sections for direct (Coulomb) ionization of atomic electrons by projectile ions, taking into account the energy loss (E) and Coulomb deflection (C) of the projectile, as well as the perturbed stationary state (PSS) and relativistic nature (R) of the target electron. Its treatment of non-radiative electron capture to the projectile goes beyond the Oppenheimer-Brinkman-Kramers approximation (OBK) to include the effects of C, PSS, and R. PSS is described in terms of increased target electron binding (B) due to the presence of the projectile in the vicinity of the target nucleus, and (for direct ionization only) polarization of the target electron cloud (P) while projectile is outside the electron's shell radius. Several modifications of the theory have been recently suggested or endorsed by one of its authors (Lapicki). These modifications are sometimes explicit in the tag word (for example, eCPSSR, eCUSR, ReCPSShsR, etc.) A cross section for the ionization of a target electron is assumed to equal the sum of the cross sections for direct ionization (DI) and electron capture (EC).Solution method: The calculations are based on the ECPSSR theory for direct (Coulomb) ionization and non-radiative electron capture. With versatility in mind, the program allows for selective inclusion or exclusion of individual contributions to the cross sections from effects such as projectile energy loss, Coulomb deflection of the projectile, perturbation of electron's stationary state (polarization and binding), as well as relativity. This makes it straightforward to assess the importance of each effect in a given collision regime. The control application also makes it easy to setup for calculations in inverse kinematics (i.e. ionization of projectile ions by target atoms or ions).Restrictions: The program is restricted to the ionization of K, L, and M electrons. The theory is non-relativistic, which effectively limits its applicability to projectile energies up to about 50 MeV/amu. However, the theory is extended to apply to relativistic light projectiles. Radiative electron capture is not taken into account, since its contribution is found to be negligible in the collision regimes covered by the ECPSSR theory.Unusual features: Windows graphics user interface along with a FORTRAN code for calculations, selective inclusion or exclusion of specific corrections, inclusion of the extension to relativistic light projectiles, inclusion of non-radiative electron capture.Running time: Running the program using the input data provided with the distribution only takes a few seconds.     

Low-cost calculation of multigroup neutron transport equation for the recalculation of spectrum-averaged cross sections

The procedures of the recalculation of the multigroup equation of neutron transport in the two-dimensional r-z geometry based on the quasi-diffusion method are described. The quasi-diffusion method allows a considerable reduction of the required iterations of the source and increases accuracy of the calculation. The procedure is demonstrated on the calculation results of a two-dimensional model of the active zone of the BN-800 reactor working in the self-controlled neutron-nuclear mode.     

Minimal area for surface reconstruction from cross sections

Surface reconstruction from cross-sectional data is important in a variety of applications. It is usually possible to generate a surface in many ways, but only reasonable ones are acceptable. A surface of minimal area has been considered as one of the most natural optimal criteria for the original tiling method of surface reconstruction from cross sections. In the paper, we consider minimal surfaces for continuous generalization of the tiling approach and in the general situation of reconstruction from cross sections. We show that in these cases the minimal area criterion leads to defective surfaces and is thus unacceptable. Published online: 23 July 2002 Correspondence to: D. Berzin     

A package for the ab-initio calculation of one- and two-photon cross sections of two-electron atoms, using a CI B-splines method

A package is presented for the fully ab-initio calculation of one- and two-photon ionization cross sections for two-electron atomic systems (H⁻, He, Mg, Ca, …) under strong laser fields, within lowest-order perturbation theory (LOPT) and in the dipole approximation. The atomic structure is obtained through configuration interaction (CI) of antisymmetrized two-electron states expanded in a B-spline finite basis. The formulation of the theory and the relevant codes presented here represent the accumulation of work over the last ten years [1-11,13-15]. Extensions to more than two-photon ionization is straightforward. Calculation is possible for both the length and velocity form of the laser-atom interaction operator. The package is mainly, written in standard FORTRAN language and uses the publicly available libraries SLATEC, LAPACK and BLAS.     

DIFFREALWAVE: A parallel real wavepacket code for the quantum mechanical calculation of reactive state-to-state differential cross sections in atom plus diatom collisions

A parallel computer code for the calculation of quantum state-to-state atom-diatom differential reactive cross sections is presented and discussed. The code is based on the real wavepacket approach. The theory underlying the code is discussed and the parallelisation methods used are described. All the input parameters needed by the program are described. Results of test calculations to investigate the scaling properties of the code with grid size and number of processors are presented.     

Ion-Atom/Argon—Calculation of ionization cross sections by fast ion impact for neutral target atoms ranging from hydrogen to argon

A FORTRAN 90 program is presented which calculates the total cross sections, and the electron energy spectra of the singly and doubly differential cross sections for the single target ionization of neutral atoms ranging from hydrogen up to and including argon. The code is applicable for the case of both high and low Z projectile impact in fast ion-atom collisions. The theoretical models provided for the program user are based on two quantum mechanical approximations which have proved to be very successful in the study of ionization in ion-atom collisions. These are the continuum-distorted-wave (CDW) and continuum-distorted-wave eikonal-initial-state (CDW-EIS) approximations. The codes presented here extend previously published codes for single ionization of target hydrogen [Crothers and McCartney, Comput. Phys. Commun. 72 (1992) 288], target helium [Nesbitt, O'Rourke and Crothers, Comput. Phys. Commun. 114 (1998) 385] and target atoms ranging from lithium to neon [O'Rourke, McSherry and Crothers, Comput. Phys. Commun. 131 (2000) 129]. Cross sections for all of these target atoms may be obtained as limiting cases from the present code.

Program summary

Title of program: ARGONCatalogue identifier: ADSEProgram summary URL:http://cpc.cs.qub.ac.uk/cpc/summaries/ADSEProgram obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandLicensing provisions: noneComputer for which the program is designed and others on which it is operable:Computers: Four by 200 MHz Pro Pentium Linux server, DEC Alpha 21164; Four by 400 MHz Pentium 2 Xeon 450 Linux server, IBM SP2 and SUN Enterprise 3500Installations: Queen's University, BelfastOperating systems under which the program has been tested: Red-hat Linux 5.2, Digital UNIX Version 4.0d, AIX, Solaris SunOS 5.7Compilers: PGI workstations, DEC CAMPUSProgramming language used: FORTRAN 90 with MPI directivesNo. of bits in a word: 64, except on Linux servers 32Number of processors used: any numberHas the code been vectorized or parallelized?: Parallelized using MPINo. of bytes in distributed program, including test data, etc.: 32 189Distribution format: tar gzip fileKeywords: Single ionization, cross sections, continuum-distorted-wave model, continuum-distorted-wave eikonal-initial-state model, target atoms, wave treatmentNature of physical problem: The code calculates total, and differential cross sections for the single ionization of target atoms ranging from hydrogen up to and including argon by both light and heavy ion impact.Method of solution: ARGON allows the user to calculate the cross sections using either the CDW or CDW-EIS [J. Phys. B 16 (1983) 3229] models within the wave treatment.Restrictions on the complexity of the program: Both the CDW and CDW-EIS models are two-state perturbative approximations.Typical running time: Times vary according to input data and number of processors. For one processor the test input data for double differential cross sections (40 points) took less than one second, whereas the test input for total cross sections (20 points) took 32 minutes.Unusual features of the program: none     

A torsion bending element for thin-walled beams with open and closed cross sections

A finite element is formulated for the torsion problems of thin-walled beams. The element is based on Benscoter's beam theory, which is valid for open and also closed cross-sections. The non-polynomial interpolation presented in this paper allows the exact static solution to be obtained with only one element. Numerical results are presented for three thin-walled cantilever beams, one with a channel cross-section and the two others with rectangular cross-sections. The influence of the transverse shear strain is investigated and the different models of torsion are compared. For one example, the results obtained with one-dimensional torsion elements are compared with those obtained using shell elements.     

Theorem of optimal reinforcement for reinforced concrete cross sections

A theorem of optimal (minimum) sectional reinforcement for ultimate strength design is presented for design assumptions common to many reinforced concrete building codes. The theorem states that the minimum total reinforcement area required for adequate resistance to axial load and moment can be identified as the minimum admissible solution among five discrete analysis cases. Therefore, only five cases need be considered among the infinite set of potential solutions. A proof of the theorem is made by means of a comprehensive numerical demonstration. The numerical demonstration considers a large range of parameter values, which encompass those most often used in structural engineering practice. The design of a reinforced concrete cross section is presented to illustrate the practical application of the theorem.     

Angle dependent total cross sections and the optical theorem

Cross sections are either represented by generalized asymptotical partial wave expansions or obtained as a spherical average of an appropriate differential cross section. In these cases it is usually assumed that the total scattering cross section, as a property of a scattering object, does not depend on the incident angles. This viewpoint is supported by common knowledge in connection with low energy scattering. However this unconscious belief is not always correct. In the present paper we will show that a non-spherical scatterer may exhibit strong dependence on the incident direction. To do this we will represent the scattering data of the most general potential, separable in ellipsoidal coordinates, in perturbed ellipsoidal (Lamé) wave functions. These functions arise when variables in the Schr?dinger equation are separated in an ellipsoidal coordinate system. The Lamé wave functions are analogous to spherical- and Bessel functions in the case of spherical symmetry. We will expand the total scattering cross section and derive the optical theorem explicitly demonstrating the incident angle dependence for such a class of potentials. As an illustration we will present and display some calculations of the total cross section versus incident direction. Unexpected behavior will be discussed and explained. We also use results from classical acoustic scattering by a triaxial ellipsoid. The general character of the ellipsoidal coordinate system is emphasized.     

ASPIN: An all spin scattering code for atom-molecule rovibrationally inelastic cross sections

We present in this work a new computational code for the quantum calculation of integral cross sections for atom-molecule (linear) scattering processes. The atom is taken to be structureless while the molecule can be in its singlet, doublet, or triplet spin states and can be treated as either a rigid rotor or a rovibrational target. All the relevant state-to-state integral cross sections, and their sums over final states, can be calculated with the present code, for which we also describe in detail the various component routines.

Program summary

Program title: ASPINCatalogue identifier: AEBO_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBO_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 99 596No. of bytes in distributed program, including test data, etc.: 1 267 615Distribution format: tar.gzProgramming language: Fortran/MPIComputer: AMD OPTERON COMPUTING SYSTEMS, model TYAN GX28 (B2882)Operating system: SuSE LINUX Professional 9RAM: 128 GBClassification: 2.6External routines: LAPACK/BLASNature of problem: Scattering of a diatomic molecule in its , , or spin states with an atom in its state. Partial and integral cross sections.Solution method: The coupled channel equations that describe the scattering process are solved through the propagation of the reactance K matrix employing a modification of the Variable Phase Method [1-3].Restrictions: Depending on the vib-rotational base used the problem may or may not fit into available RAM memory because all the runtime relevant quantities are stored on RAM memory instead of on disk.Additional comments: Both serial and parallel implementations of the program are provided. The CPC Librarian was not able to successfully run the parallel version.Running time: For simple and converged calculations a usual running time is in the order of a few minutes in the computer mentioned above, being shorter for the singlet and longer for the triplet.References:[1] F. Calogero, Variable Phase Approach to Potential Scattering, New York, 1967.[2] A. Degasperis, Il Nuovo Cimento 34 (1964) 1667.[3] C. Zemach, Il Nuovo Cimento 33 (1964) 939.