Пакунок: abinit (9.10.4-3 and others)

[ Source: 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.

Tags: Field: Chemistry, Physics, Role: Program

Інші пакунки пов'язані з abinit

• dep: libblas3

  Реалізації основних підпрограм лінійної алгебри (колективна бібліотека)

  or libblas.so.3

  virtual package provided by libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.38)

  Бібліотека GNU C: спільні бібліотеки
  also a virtual package provided by libc6-udeb

• dep: libgcc-s1 (>= 4.0)

  Допоміжна бібліотека GCC

• dep: libgfortran5 (>= 10)

  Виконавча бібліотека для застосунків GNU Fortran

• dep: liblapack3

  Бібліотека підпрограм лінійної алгебри вер. 3 — колективна версія

  or liblapack.so.3

  virtual package provided by libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libnetcdff7 (>= 4.4.1)

  Fortran interface for scientific data access to large binary data

• dep: libopenmpi40 (>= 5.0.6)

  high performance message passing library -- shared library

• dep: libxc9 (>= 5.1.6)

  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)

Завантажити abinit

Завантаження для всіх доступних архітектур

Архітектура	Версія	Розмір пакунка	Розмір після встановлення	Файли
arm64	9.10.4-3+b2	28,350.2 kB	159,419.0 kB	[список файлів]