2DRMP: A suite of two-dimensional R-matrix propagation codes

The R-matrix method has proved to be a remarkably stable, robust and efficient technique for solving the close-coupling equations that arise in electron and photon collisions with atoms, ions and molecules. During the last thirty-four years a series of related R-matrix program packages have been published periodically in CPC. These packages are primarily concerned with low-energy scattering where the incident energy is insufficient to ionize the target. In this paper we describe previous term2DRMP,next term a suite of two-dimensional R-matrix propagation programs aimed at creating virtual experiments on high performance and grid architectures to enable the study of electron scattering from H-like atoms and ions at intermediate energies.

FARM_2DRMP: A version of FARM for use with 2DRMP

To complete the 2DRMP package an asymptotic program, such as FARM, is needed. The original version of FARM is designed to construct the physical R-matrix, R, from surface amplitudes contained in the H-file. However, in 2DRMP, R has already been constructed for each scattering energy during propagation. Therefore, this modified version of FARM, known as as FARM_2DRMP, has been developed solely for use with 2DRMP.

HBrowse: a GRACE tool for browsing R-matrix H-files

An H-file is used to convey information from the inner-region to the outer-region in R-matrix computations. HBrowse is a workstation tool for displaying a graphical abstraction of a local or remote R-matrix H-file. While it is published as a stand-alone tool for post-processing the output from R-matrix inner-region computations it also forms part of the Graphical R-matrix Atomic Collision Environment (GRACE), HBrowse is written in C and OSF/Motif for the UNIX operating system. (C) 2000 Elsevier Science B.V. All rights reserved.

Are Shy Adults Really Bolder Online? It Depends on the Context

We examined whether individual differences in shyness and context influenced the amount of computer-mediated self-disclosure and use of affective language during an unfamiliar dyadic social interaction. Unfamiliar young adults were selected for high and low self-reported shyness and paired in mixed dyads (one shy and one nonshy). Each dyad was randomly assigned to either a live webcam or no webcam condition. Participants then engaged in a 20-minute online free chat over the Internet in the laboratory. Free chat conversations were archived, and the transcripts were objectively coded for traditional communication variables, conversational style, and the use of affective language. As predicted, shy adults engaged in significantly fewer spontaneous self-disclosures than did their nonshy counterparts only in the webcam condition. Shy versus nonshy adults did not differ on spontaneous self-disclosures in the no webcam condition. However, context did not influence the use of computer-mediated affective language. Although shy adults used significantly less active and pleasant words than their nonshy counterparts, these differences were not related to webcam condition. The present findings replicate and extend earlier work on shyness, context, and computer-mediated communication to a selected sample of shy adults. Findings suggest that context may influence some, but not all, aspects of social communication in shy adults.

Is shyness context specific? Relation between shyness and online self-disclosure with and without a live webcam in young adults

The Internet provides a new tool to investigate old questions in experimental social psychology regarding Person x Context interaction. We examined the interaction of self-reported shyness and context on computer-mediated communication measures. Sixty female undergraduates unfamiliar were paired in dyads and engaged in a 10 min free chat conversation on the Internet with and without a live webcam. Free chat conversations were archived, transcripts were objectively coded for communication variables, and a linear mixed model used for data analysis of dyadic interaction was performed on each communication measure. As predicted, increases in self-reported shyness were significantly related to decreases in the number of prompted self-disclosures (after controlling for the number of opportunities to self-disclose) only in the webcam condition. Self-reported shyness was not related to the number of prompted self-disclosures in the no webcam condition, suggesting that shyness was context dependent. The present study appears to be the first to objectively code measures of Internet behaviour in relation to the study of personality in general and shyness in particular. Theoretical and clinical implications for understanding the contextual nature of shyness are discussed. (C) 2006 Elsevier Inc. All rights reserved.

Discretization and solution of the inhomogeneous Bogoliubov-de Gennes equations

In the presence of inhomogeneities, defects and currents, the equations describing a Bose-condensed ensemble of alkali atoms have to be solved numerically. By combining both linear and nonlinear equations within a Discrete Variable Representation framework, we describe a computational scheme for the solution of the coupled Bogoliubov-de Gennes (BdG) and nonlinear Schrodinger (NLS) equations for fields in a 3D spheroidal potential. We use the method to calculate the collective excitation spectrum and quasiparticle mode densities for excitations of a Bose condensed gas in a spheroidal trap. The method is compared against finite-difference and spectral methods, and we find the DVR computational scheme to be superior in accuracy and efficiency for the cases we consider. (C) 2004 Elsevier B.V. All rights reserved.

Extracting S-matrix poles for resonances from numerical scattering data: Type-II Pade reconstruction

We present a FORTRAN 77 code for evaluation of resonance pole positions and residues of a numerical scattering matrix element in the complex energy (CE) as well as in the complex angular momentum (CAM) planes. Analytical continuation of the S-matrix element is performed by constructing a type-II Pade approximant from given physical values (Bessis et al. (1994) [421: Vrinceanu et al. (2000) [24]; Sokolovski and Msezane (2004) [23]). The algorithm involves iterative 'preconditioning' of the numerical data by extracting its rapidly oscillating potential phase component. The code has the capability of adding non-analytical noise to the numerical data in order to select 'true' physical poles, investigate their stability and evaluate the accuracy of the reconstruction. It has an option of employing multiple-precision (MPFUN) package (Bailey (1993) [451) developed by D.H. Bailey wherever double precision calculations fail due to a large number of input partial waves (energies) involved. The code has been successfully tested on several models, as well as the F + H-2 -> HE + H, F + HD : HE + D, Cl + HCI CIH + Cl and H + D-2 -> HD + D reactions. Some detailed examples are given in the text.

yambo: An ab initio tool for excited state calculations

yambo is an ab initio code for calculating quasiparticle energies and optical properties of electronic systems within the framework of many-body perturbation theory and time-dependent density functional theory. Quasiparticle energies are calculated within the GW approximation for the self-energy. Optical properties are evaluated either by solving the Bethe-Salpeter equation or by using the adiabatic local density approximation. yambo is a plane-wave code that, although particularly suited for calculations of periodic bulk systems, has been applied to a large variety of physical systems. yambo relies on efficient numerical techniques devised to treat systems with reduced dimensionality, or with a large number of degrees of freedom. The code has a user-friendly command-line based interface, flexible 110 procedures and is interfaced to several publicly available density functional ground-state codes.

International on-line reciprocal peer tutoring to promote modern language development in primary schools

The paper reports data from an on-line peer tutoring project. In the project 78, 9–12-year-old students from Scotland and Catalonia peer tutored each other in English and Spanish via a managed on-line envi- ronment. Significant gains in first language (Catalonian pupils) modern language (Scottish pupils) and attitudes towards modern languages (both Catalonian and Scottish pupils) were reported for the exper- imental group as compared to the control group. Results indicated that pupils tutored each other in using Piagetian techniques of error correction during the project. Error correction provided by tutors to tutees focussed on morph syntaxys, more specifically the correction of verbs. Peer support provided via the on- line environment was predominantly based on the tutor giving the right answer to the tutee. High rates of impact on tutee corrected messages were observed. The implications for peer tutoring initiative taking place via on-line environments are discussed. Implications for policy and practice are explored

Implementation and Evaluation of Measurement-Based Admission Control Schemes Within a Converged Networks QoS Management Framework

Policy-based network management (PBNM) paradigms provide an effective tool for end-to-end resource
management in converged next generation networks by enabling unified, adaptive and scalable solutions
that integrate and co-ordinate diverse resource management mechanisms associated with heterogeneous
access technologies. In our project, a PBNM framework for end-to-end QoS management in converged
networks is being developed. The framework consists of distributed functional entities managed within a
policy-based infrastructure to provide QoS and resource management in converged networks. Within any
QoS control framework, an effective admission control scheme is essential for maintaining the QoS of
flows present in the network. Measurement based admission control (MBAC) and parameter basedadmission control (PBAC) are two commonly used approaches. This paper presents the implementationand analysis of various measurement-based admission control schemes developed within a Java-based
prototype of our policy-based framework. The evaluation is made with real traffic flows on a Linux-based experimental testbed where the current prototype is deployed. Our results show that unlike with classic MBAC or PBAC only schemes, a hybrid approach that combines both methods can simultaneously result in improved admission control and network utilization efficiency

PLUMED 2: New feathers for an old bird

Enhancing sampling and analyzing simulations are central issues in molecular simulation. Recently, we introduced PLUMED, an open-source plug-in that provides some of the most popular molecular dynamics (MD) codes with implementations of a variety of different enhanced sampling algorithms and collective variables (CVs). The rapid changes in this field, in particular new directions in enhanced sampling and dimensionality reduction together with new hardware, require a code that is more flexible and more efficient. We therefore present PLUMED 2 here a,complete rewrite of the code in an object-oriented programming language (C++). This new version introduces greater flexibility and greater modularity, which both extends its core capabilities and makes it far easier to add new methods and CVs. It also has a simpler interface with the MD engines and provides a single software library containing both tools and core facilities. Ultimately, the new code better serves the ever-growing community of users and contributors in coping with the new challenges arising in the field.

Program summary

Program title: PLUMED 2

Catalogue identifier: AEEE_v2_0

Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEEE_v2_0.html

Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland

Licensing provisions: Yes

No. of lines in distributed program, including test data, etc.: 700646

No. of bytes in distributed program, including test data, etc.: 6618136

Distribution format: tar.gz

Programming language: ANSI-C++.

Computer: Any computer capable of running an executable produced by a C++ compiler.

Operating system: Linux operating system, Unix OSs.

Has the code been vectorized or parallelized?: Yes, parallelized using MPI.

RAM: Depends on the number of atoms, the method chosen and the collective variables used.

Classification: 3, 7.7, 23. Catalogue identifier of previous version: AEEE_v1_0.

Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 1961.

External routines: GNU libmatheval, Lapack, Bias, MPI. (C) 2013 Elsevier B.V. All rights reserved.

The formal specification of abstract data types and their implementation in Fortran 90: Implementation issues concerning the use of pointers

In this paper we continue our investigation into the development of computational-science software based on the identification and formal specification of Abstract Data Types (ADTs) and their implementation in Fortran 90. In particular, we consider the consequences of using pointers when implementing a formally specified ADT in Fortran 90. Our aim is to highlight the resulting conflict between the goal of information hiding, which is central to the ADT methodology, and the space efficiency of the implementation. We show that the issue of storage recovery cannot be avoided by the ADT user, and present a range of implementations of a simple ADT to illustrate various approaches towards satisfactory storage management. Finally, we propose a set of guidelines for implementing ADTs using pointers in Fortran 90. These guidelines offer a way gracefully to provide disposal operations in Fortran 90. Such an approach is desirable since Fortran 90 does not provide automatic garbage collection which is offered by many object-oriented languages including Eiffel, Java, Smalltalk, and Simula.