Package: 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

Other Packages Related to abinit

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  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 (>= 2.35)

  GNU C Library: Shared libraries
  also a virtual package provided by libc6-udeb

• dep: libgcc-s1 (>= 4.0)

  GCC support library

• dep: libgfortran5 (>= 10)

  Runtime library for GNU Fortran applications

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  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)

Download abinit

Download for all available architectures

Architecture	Version	Package Size	Installed Size	Files
amd64	9.10.4-3+b2	34,548.7 kB	183,201.0 kB	[list of files]