A parallel algorithm for Hamiltonian matrix construction in electron-molecule collision calculations: MPI-SCATCI

Construction and diagonalization of the Hamiltonian matrix is the rate-limiting step in most low-energy electron -- molecule collision calculations. Tennyson (J Phys B, 29 (1996) 1817) implemented a novel algorithm for Hamiltonian construction which took advantage of the structure of the wavefunction in such calculations. This algorithm is re-engineered to make use of modern computer architectures and the use of appropriate diagonalizers is considered. Test calculations demonstrate that significant speed-ups can be gained using multiple CPUs. This opens the way to calculations which consider higher collision energies, larger molecules and / or more target states. The methodology, which is implemented as part of the UK molecular R-matrix codes (UKRMol and UKRMol+) can also be used for studies of bound molecular Rydberg states, photoionisation and positron-molecule collisions.Comment: Write up of a computer program MPI-SCATCI Computer Physics Communications, in pres

Computer program simplifies design of rotating components of turbomachinery

Digital computer program performs stress analysis and burst speed calculations on rotating axisymmetric turbomachinery components. The computer printout contains the displacement of each nodal point, the stress at the center of each element, the average tangential stress within the component, and the burst speed

Computer program for high pressure real gas effects

Computer program obtains the real-gas isentropic flow functions and thermodynamic properties of gases for which the equation of state is known. The program uses FORTRAN 4 subroutines which were designed for calculations of nitrogen and helium. These subroutines are easily modified for calculations of other gases

Method for predicting rotor free-wake positions and the resulting rotor blade airloads

Computer program has been designed and written to predict rotor free-wake positions and resulting rotor blade airloads without requiring time-consuming and tedious calculations. This program was written in FORTRAN IV for use on an IBM-360 computer

Colour: A Computer Program for QCD Colour Factor Calculations

A computer program for evaluating colour factors of QCD Feynman diagrams is presented, and illustrative examples on how to use the program to calculate non trivial colour factors are given. The program and the discussion in this paper is based on a diagrammatic approach to colour factors.Comment: 12 pages, Latex and postscript figures in an uuencode packag

Significance arithmetic experimental package (SIGPAC)

Method for use by computing facility to determine accuracy of computer calculations is presented. Primary goals of error analysis program are described. Program is designed for both FORTRAN 4 and ASSEMBLER for use with IBM 360 computer