Balík: libint1 (1.2.1-6) [debports]

[ Zdroj:  ]

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.

Ostatné balíky súvisiace s balíkom libint1

• dep: libc6.1 (>= 2.31)

  knižnica GNU C - zdieľané knižnice
  tiež virtuálny balík poskytovaný balíkom libc6.1-udeb

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Architektúra	Veľkosť balíka	Nainštalovaná veľkosť	Súbory
ia64 (neoficiálny port)	14,028.3 kB	73,031.0 kB	[zoznam súborov]