Config: A GRACE tool for constructing configuration trees

David Maley

doi:10.1016/S0010-4655(98)00092-7

Config: A GRACE tool for constructing configuration trees

1998-11-01

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DOI：10.1016/S0010-4655(98)00092-7

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This paper details Config, a graphical tool to assist in determining which configurations contribute to a particular CI expansion. It shows the resultant symmetries and electron distributions, and provides a means of viewing which symmetries result from which electron configurations, and vice versa. This data can be exported to a file in a form acceptable to other programs in the GRACE suite. In the past the consistency of such data presented to GRACE has relied on the ability of the user accurately to follow through the simple but lengthy coupling calculations. Config now provides this service, and makes it available through a simple graphical interface. Config is written for UNIX workstations using C++, and utilises the MOTIF toolkit to provide graphics primitives for the interface. A precise specification of the functionality of the configuration generation software has been written in VDM-SL. (C) 1998 Elsevier Science B.V.

Keyword:

GRACE

OSF/Motif

R-matrix

object-orientation

Config: A GRACE tool for constructing configuration trees

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