Пакет: abinit (9.10.4-3 и други)

[ 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 libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.29) [x32]

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

  dep: libc6 (>= 2.34) [m68k, riscv64, sparc64]

  dep: libc6 (>= 2.35) [amd64]

  dep: libc6 (>= 2.37) [sh4]

  dep: libc6 (>= 2.38) [arm64, hppa, mips64el, ppc64, ppc64el, s390x]

• dep: libc6.1 (>= 2.31) [ia64]

  GNU C Library: Shared libraries
  също и виртуален пакет, предлаган от libc6.1-udeb

  dep: libc6.1 (>= 2.38) [alpha]

• dep: libcurl4t64 (>= 7.16.2) [sparc64]

  easy-to-use client-side URL transfer library (OpenSSL flavour)

• dep: libevent-core-2.1-7t64 (>= 2.1.8-stable) [sparc64]

  Asynchronous event notification library (core)

• dep: libevent-pthreads-2.1-7t64 (>= 2.1.8-stable) [sparc64]

  Asynchronous event notification library (pthreads)

• dep: libgcc-s1 (>= 4.0) [не hppa, ia64, m68k]

  GCC support library

  dep: libgcc-s1 (>= 4.2) [ia64]

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC support library

• dep: libgfortran5 (>= 10)

  Runtime library for GNU Fortran applications

• dep: libhdf5-103-1t64 [sparc64]

  HDF5 C runtime files - serial version

• dep: libhdf5-hl-100t64 [sparc64]

  HDF5 High Level runtime files - serial version

• dep: libhwloc15 (>= 2.10.0) [sparc64]

  Hierarchical view of the machine - shared libs

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  или liblapack.so.3

  виртуален пакет, предлаган от libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libnetcdf19t64 (>= 3.6.1) [sparc64]

  Interface for scientific data access to large binary data

• dep: libnetcdff7 (>= 4.4.1) [не ia64, x32]

  Fortran interface for scientific data access to large binary data

• dep: libopenmpi3 (>= 4.1.6) [sh4]

  high performance message passing library -- shared library

• dep: libopenmpi3t64 (>= 4.1.6) [hppa, m68k, sparc64]

  high performance message passing library -- shared library

• dep: libopenmpi40 (>= 5.0.6) [не hppa, ia64, m68k, sh4, sparc64, x32]

  high performance message passing library -- shared library

• dep: libssl3t64 (>= 3.0.0) [sparc64]

  Secure Sockets Layer toolkit - shared libraries

• dep: libsz2 (>= 1.1.3) [sparc64]

  Adaptive Entropy Coding library - SZIP

• dep: libxc9 (>= 5.1.6) [не ia64, x32]

  Library of Exchange-Correlation Functionals

• dep: mpi-default-bin [не ia64, x32]

  Standard MPI runtime programs (metapackage)

• dep: zlib1g (>= 1:1.1.4) [sparc64]

  compression library - runtime

• 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	Версия	Големина на пакета	Големина след инсталиране	Файлове
alpha (неофициална архитектура)	9.10.4-3+b1	32 245,0 кБ	180 224,0 кБ	[списък на файловете]
amd64	9.10.4-3+b2	34 548,7 кБ	183 201,0 кБ	[списък на файловете]
arm64	9.10.4-3+b2	28 350,2 кБ	159 419,0 кБ	[списък на файловете]
hppa (неофициална архитектура)	9.10.4-3	32 251,1 кБ	171 270,0 кБ	[списък на файловете]
ia64 (неофициална архитектура)	8.10.3-3	25 150,1 кБ	138 842,0 кБ	[списък на файловете]
m68k (неофициална архитектура)	9.10.4-3+b1	25 578,5 кБ	162 919,0 кБ	[списък на файловете]
mips64el	9.10.4-3+b2	28 629,7 кБ	175 255,0 кБ	[списък на файловете]
ppc64 (неофициална архитектура)	9.10.4-3+b1	34 650,8 кБ	186 455,0 кБ	[списък на файловете]
ppc64el	9.10.4-3+b2	35 157,5 кБ	183 739,0 кБ	[списък на файловете]
riscv64	9.10.4-3+b2	30 831,5 кБ	150 209,0 кБ	[списък на файловете]
s390x	9.10.4-3+b2	37 429,1 кБ	188 736,0 кБ	[списък на файловете]
sh4 (неофициална архитектура)	9.10.4-3	39 934,4 кБ	161 258,0 кБ	[списък на файловете]
sparc64 (неофициална архитектура)	9.10.4-3+b1	29 493,5 кБ	180 773,0 кБ	[списък на файловете]
x32 (неофициална архитектура)	8.10.3-3	17 209,2 кБ	70 685,0 кБ	[списък на файловете]