Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] acfl_v1_0.gz(5 Kbytes)|
|Manuscript Title: Calculation of the auxiliary functions Fm(z).|
|Authors: L.F. Errea, L. Mendez, A. Riera|
|Program title: FRANKC|
|Catalogue identifier: ACFL_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 31(1984)47|
|Programming language: Fortran.|
|Computer: IBM 370.|
|Operating system: OS/VS1.|
|RAM: 3K words|
|Word size: 32|
|Keywords: Molecular physics, Function, Collisions, General purpose, Surface, Translation factors, Complex gaussian Orbitals, Diamagnetic Susceptibilities, Molecule-electron, Resonances, Complex self-consistent, Field method, Calculations in solids, Integral.|
|Classification: 4.7, 16.10.|
Nature of problem:
Calculation of a set of auxiliary functions Fm(z) which appear in the analytical calculation of molecular integrals involving Gaussian type orbitals and generalised plane waves.
The complex z plane is divided into eight domains and optimized algorithms are used for each domain. For z in the lower half plane, the principle of reflection is used.
The maximum value of m in fm(z) is set to be 8. The relative error is less than 0.5*10**-6 provided that Re(z)>-30.
For the test run on the IBM 370, 0.86 s.
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