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[ Paquet source : libint  ]

Paquet : libint1 (1.2.1-2)

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Evaluate the integrals in modern atomic and molecular theory

The LIBINT library is used to evaluate the traditional (electron repulsion) and certain novel two-body matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory. The idea of the library is to let computer write optimized code for computing such integrals. There are two primary advantages to this: much less human effort is required to write code for computing new integrals, and code can be optimized specifically for a particular computer architecture (e.g., vector processor).

LIBINT has been utilized to implement methods such as Hartree-Fock (HF) and Kohn-Sham density functional theory (KS DFT), second-order Moeller-Plesset perturbation theory (MP2), coupled cluster singles and doubles (CCSD) method, as well as explicitly correlated R12 methods.

This package contains the shared library.

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Télécharger pour toutes les architectures proposées
Architecture Taille du paquet Espace occupé une fois installé Fichiers
amd64 2 727,5 ko14 946,0 ko [liste des fichiers]
arm64 2 608,9 ko10 414,0 ko [liste des fichiers]
armhf 3 540,5 ko9 647,0 ko [liste des fichiers]
i386 2 342,1 ko15 832,0 ko [liste des fichiers]