FORTRAN interface for code interoperability in quantum chemistry: The Q5Cost library

被引：32

作者：

Borini, S.

Monari, A.

Rossi, E.

Tajti, A.

Angeli, C.

Bendazzoli, G. L.

Cimiraglia, R.

Emerson, A.

Evangelisti, S.

Maynau, D.

Sanchez-Marin, J.

Szalay, P. G.

机构：

[1] Univ Toulouse 3, Lab Phys Quant, F-31062 Toulouse, France

[2] Univ Ferrara, Dipartmento Chim, I-44100 Ferrara, Italy

[3] Univ Bologna, Dipartimento Chim Fis & Inorgan, I-40136 Bologna, Italy

[4] CINECA, I-40033 Casalecchio Di Reno, Italy

[5] Eotvos Lorand Univ, Inst Chem, H-1518 Budapest, Hungary

[6] Univ Valencia, Dept Quim Organ, Fac Quim, Inst Ciencia Mol, E-46100 Burjassot, Spain

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2007年 / 47卷 / 03期

关键词：

D O I：

10.1021/ci7000567

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

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".

引用

页码：1271 / 1277

页数：7

共 13 条

[1]

ANDERSSON K, MOLCAS VERSION 6 2 U

[2] The problem of interoperability: A common data format for quantum chemistry codes [J].

Angeli, C. ;

Bendazzoli, G. L. ;

Borini, S. ;

Cimiraglia, R. ;

Emerson, A. ;

Evangelisti, S. ;

Maynau, D. ;

Monari, A. ;

Rossi, E. ;

Sanchez-Marin, J. ;

Szalay, P. G. ;

Tajti, A. .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2007, 107 (11) :2082-2091

[3]

[Anonymous], 2005, DALTON MOL ELECT STR

[4] A VECTOR AND PARALLEL FULL CONFIGURATION-INTERACTION ALGORITHM [J].

BENDAZZOLI, GL ;

EVANGELISTI, S .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (04) :3141-3150

[5]

BORINI S, UNPUB FORTRAN INTERF

[6]

HOLMER A, 1999, XML IE5 PROGRAMMERES

[7]

LISCHKA H, 2001, COLUMBUS AB INITIO E

[8] Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy [J].

Maynau, D ;

Evangelisti, S ;

Guihéry, N ;

Calzado, CJ ;

Malrieu, JP .

JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (23) :10060-10068

[9]

MONARI A, IN PRESS J CHEM THEO

[10]

Rossi E, 2003, LECT NOTES COMPUT SC, V2658, P316

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