Paquet : libint2-dev (2.7.2-1)

[ Paquet source : libint2  ]

Computation Chemistry Integral Evaluation Library (development files)

The Libint2 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).

Libint2 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 static library and header files.

Étiquettes: Développement de logiciel: Bibliothèques, Rôle: Bibliothèque de programmation

Autres paquets associés à libint2-dev

• dep: libboost-dev

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• dep: libeigen3-dev

  lightweight C++ template library for linear algebra

• dep: libint2-2 (= 2.7.2-1)

  Computation Chemistry Integral Evaluation Library

Télécharger libint2-dev

Télécharger pour toutes les architectures proposées

Architecture	Taille du paquet	Espace occupé une fois installé	Fichiers
amd64	20 465,8 ko	98 595,0 ko	[liste des fichiers]
arm64	20 736,5 ko	89 662,0 ko	[liste des fichiers]
armel	19 950,0 ko	79 892,0 ko	[liste des fichiers]
armhf	18 706,4 ko	64 048,0 ko	[liste des fichiers]
i386	20 043,8 ko	88 817,0 ko	[liste des fichiers]
mips64el	20 929,9 ko	100 892,0 ko	[liste des fichiers]
mipsel	18 770,9 ko	67 909,0 ko	[liste des fichiers]
ppc64el	20 377,4 ko	92 614,0 ko	[liste des fichiers]
s390x	20 158,0 ko	92 679,0 ko	[liste des fichiers]