Пакет: abinit (9.10.4-3)

[ Източник: 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.

Етикети: Field: Chemistry, Physics, Role: Program

Други пакети, свързани с abinit

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  или libblas.so.3

  виртуален пакет, предлаган от libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.34)

  GNU C Library: Shared libraries
  също и виртуален пакет, предлаган от libc6-udeb

• dep: libgcc-s1 (>= 4.0) [не i386]

  GCC support library

  dep: libgcc-s1 (>= 7) [i386]

• dep: libgfortran5 (>= 10)

  Runtime library for GNU Fortran applications

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  или liblapack.so.3

  виртуален пакет, предлаган от liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libnetcdff7 (>= 4.4.1)

  Fortran interface for scientific data access to large binary data

• dep: libopenmpi3 (>= 4.1.6)

  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)

Изтегляне на abinit

Изтегляне за всички налични архитектури

Архитектура	Големина на пакета	Големина след инсталиране	Файлове
amd64	34 082,5 кБ	180 586,0 кБ	[списък на файловете]
arm64	27 161,4 кБ	157 688,0 кБ	[списък на файловете]
armel	31 369,7 кБ	175 250,0 кБ	[списък на файловете]
armhf	27 422,9 кБ	136 786,0 кБ	[списък на файловете]
i386	32 376,0 кБ	189 879,0 кБ	[списък на файловете]
mips64el	27 851,2 кБ	173 615,0 кБ	[списък на файловете]
ppc64el	34 120,2 кБ	180 346,0 кБ	[списък на файловете]
s390x	36 550,6 кБ	185 147,0 кБ	[списък на файловете]