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The SEISM* Project: A Software Engineering Initiative for the Study of Materials

Published online by Cambridge University Press:  10 February 2011

G. Mula
Affiliation:
INFM - Dipartimento di Scienze Fisiche, University of Cagliari Via Ospedale 72, 1–09124 Cagliari, ITALY
C. Angius
Affiliation:
INFM - Dipartimento di Scienze Fisiche, University of Cagliari Via Ospedale 72, 1–09124 Cagliari, ITALY
F. Casula
Affiliation:
INFM - Dipartimento di Scienze Fisiche, University of Cagliari Via Ospedale 72, 1–09124 Cagliari, ITALY
G. Maxia
Affiliation:
INFM - Dipartimento di Scienze Fisiche, University of Cagliari Via Ospedale 72, 1–09124 Cagliari, ITALY
M. Porcu
Affiliation:
INFM - Dipartimento di Scienze Fisiche, University of Cagliari Via Ospedale 72, 1–09124 Cagliari, ITALY
Jinlong Yang
Affiliation:
INFM - Dipartimento di Scienze Fisiche, University of Cagliari Via Ospedale 72, 1–09124 Cagliari, ITALY
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Abstract

Structured programming is no longer enough for dealing with the large software projects allowed by today's computer hardware. An object-oriented computational model has been developed in order to achieve reuse, rapid prototyping and easy maintenance in large scale materials science calculations. The exclusive use of an object-oriented language is not mandatory for implementing the model. On the contrary, embedding Fortran code in an object-oriented language can be a very efficient way of fulfilling these goals without sacrificing the huge installed base of Fortran programs. Reuse can begin from one's old Fortran programs. These claims are substantiated with practical examples from a professional code for the study of the electronic properties of atomic clusters. Out of the about 20,000 lines of the original Fortran program, more than 70% of them could be reused in the C++ objects of the new version. Facilities for dealing with periodic systems and for scaling linearly with the number of atoms have been added without any change in the computational model.

Type
Research Article
Copyright
Copyright © Materials Research Society 1996

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References

*The SEISM project is being promoted by the Condensed Matter Theory Group of the Physical Sciences Department, University of Cagliari, Italy. Information about its development is available on the Web at http://sparc 1O.unica.it, or by email to gianni @ sparc 1O.unica.itGoogle Scholar
[1] See, e.g.,Dubois, P.F., Comput. Phys. 5, 568 (1991); K. J. M. Moriarty, S. Sanielevici, K.Sun, and T. Trappenberg, Comput. Phys. 7, 560 (1993) and references therein.CrossRefGoogle Scholar
[2] Delley, B., Ellis, D. E., Freeman, A. J., Baerends, E.J. and Post, D., Phys. Rev. B27, 2887 (1989)Google Scholar
[3] Ellis, D. E. and Painter, G. S., Phys. Rev. B2, 2887 (1970)CrossRefGoogle Scholar
[4] Haselgrove, C. B., Math. Comp. 15, 323 (1961)CrossRefGoogle Scholar
[5] Baerends, E. J. and Ros, P., Int. J. Quantum Chem. S12, 169 (1978)Google Scholar
[6] Yang, W., Phys. Rev. Lett. 66, 1438 (1991)CrossRefGoogle Scholar
[7] Si and InP data from: Massidda, S., Continenza, A., Freeman, A.J., de Pascale, T.M., Meloni, F., Serra, M., Phys. Rev. B41, 12079 (1990); Ge data from: M.T. Yin, M.L. Cohen, Phys. Rev. B26, 5668 (1982); GaAs data from: F. Manghi, G. Riegler, C.M. Bertoni, C. Calandra, Phys. Rev. B28, 6157 (1983);CrossRefGoogle Scholar

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