Пакет: abinit (9.6.2-1)

[ Источник: abinit  ]

package for electronic structure calculations

ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis.

ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors. Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation). In addition to the main ABINIT code, different utility programs are provided.

This package contains the executables needed to perform calculations (however, pseudopotentials are not supplied). For a set of pseudopotentials, install the abinit-data package.

Теги: Область: Химия, Физика, Роль: Программа

Другие пакеты, относящиеся к abinit

• dep: libblas3

  реализация алгоритмов линейной алгебры — библиотека

  или libblas.so.3

  виртуальный пакет, предоставляемый libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.29)

  библиотека GNU C: динамически подключаемые библиотеки
  также виртуальный пакет, предоставляемый libc6-udeb

• dep: libgcc-s1 (>= 4.0)

  вспомогательная библиотека GCC

• dep: libgfortran5 (>= 10)

  Runtime library for GNU Fortran applications

• dep: liblapack3

  библиотека подпрограмм линейной алгебры вер. 3 — динамическая версия

  или liblapack.so.3

  виртуальный пакет, предоставляемый libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libnetcdff7 (>= 4.1.1)

  Fortran interface for scientific data access to large binary data

• dep: libopenmpi3 (>= 4.1.2)

  high performance message passing library -- shared library

• dep: libxc9 (>= 5.0.0)

  Library of Exchange-Correlation Functionals

• dep: mpi-default-bin

  Standard MPI runtime programs (metapackage)

• rec: abinit-data

  package for electronic structure calculations (Data files)

• sug: abinit-doc

  package for electronic structure calculations (Documentation)

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Архитектура	Размер пакета	В установленном виде	Файлы
ppc64el	30 068,5 Кб	168 976,0 Кб	[список файлов]