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FORTRAN Interface for Code Interoperability in Quantum Chemistry: The Q5Cost Library

S. Borini,^†^‡ A. Monari,*^‡ E. Rossi, A. Tajti, C. Angeli,^† G. L. Bendazzoli,^‡^§ R. Cimiraglia,^† A. Emerson, S. Evangelisti,^‡ D. Maynau,^‡ J. Sanchez-Marin,^# and P. G. Szalay

Dipartimento di Chimica, Universit di Ferrara, V. Borsari 46, I-44100 Ferrara, Italy, Laboratoire de Physique Quantique, Universite Paul Sabatier, 118 R.te de Narbonne, F-31062 Toulouse, France, Dipartimento di Chimica Fisica ed Inorganica, Universit di Bologna, V. Risorgimento 4, I-40136 Bologna, Italy, CINECA, Via Magnanelli 6/3, I-40033 Casalecchio di Reno, BO, Italy, Institute of Chemistry, Etvs Lornd University, P.O. Box 32, H-1518 Budapest, Hungary, and Departament de Qumica Fsica, Facultat de Qumiques, Institut de Cincia Molecular, Universitat de Valncia, Dr. Moliner, 50, E-46100 Burjassot, Valencia, Spain

J. Chem. Inf. Model., 2007, 47 (3), pp 1271–1277

DOI: 10.1021/ci7000567

Publication Date (Web): May 11, 2007

†

Università di Ferrara.

‡

Universite Paul Sabatier.

Corresponding author e-mail: amonari@fci.unibo.it.

CINECA.

Eötvös Loránd University.

Università di Bologna.

Universitat de València.

Abstract

Ab initio quantum-chemistry programs produce and use large amounts of data, which are usually stored on disk in the form of binary files. A FORTRAN library, named Q5Cost, has been designed and implemented in order to allow the storage of these data sets in a special data format built with the HDF5 technology. This data format allows the data to be represented as tree structures and is portable between different platforms and operating systems, making code interoperability and communication much easier. The libraries have been used to build many interfaces among different quantum chemistry codes, and the first scientific applications have been realized. This activity was carried out within the COST in Chemistry D23 project “MetaChem”, in the Working Group “A meta-laboratory for code integration in ab initio methods”.

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