Balík: abinit (9.10.4-3 a iné)

[ Zdroj: 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.

Značky: Pole: Chémia, Physics, Role: Program

Ostatné balíky súvisiace s balíkom abinit

• dep: libblas3

  referenčné implementácie základnej lineárnej algebry - zdieľaná knižnica

  alebo libblas.so.3

  virtuálny balík poskytovaný balíkom libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.34)

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

• dep: libgcc-s1 (>= 7)

  podporná knižnica GCC

• dep: libgfortran5 (>= 10)

  zdieľaná knižnica pre aplikácie GNU Fortran

• dep: liblapack3

  knižnica rutín lineárnej algebry, verzia 3 - zdieľaná knižnica

  alebo liblapack.so.3

  virtuálny balík poskytovaný balíkom 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: libopenmpi3t64 (>= 4.1.6)

  knižnica na vyskokovýkonné odovzdávanie správ - zdieľaná knižnica

• dep: libxc9 (>= 5.1.6)

  Library of Exchange-Correlation Functionals

• dep: mpi-default-bin

  štandardné dynamické programy MPI - metabalík

• rec: abinit-data

  package for electronic structure calculations (Data files)

• sug: abinit-doc

  package for electronic structure calculations (Documentation)

Stiahnuť abinit

Stiahnuť pre všetky dostupné architektúry

Architektúra	Verzia	Veľkosť balíka	Nainštalovaná veľkosť	Súbory
i386	9.10.4-3+b1	32,373.5 kB	189,868.0 kB	[zoznam súborov]