套件：abinit（9.10.4-3 以及其他的）

[ 原始碼： 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.

標籤: 領域: 化學, 物理學, 角色: 程式

其他與 abinit 有關的套件

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  或者 libblas.so.3

  本虛擬套件由這些套件填實： libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.29) [x32]

  GNU C 函式庫：共用函式庫
  同時作為一個虛擬套件由這些套件填實： libc6-udeb

  dep: libc6 (>= 2.34) [除 alpha, ia64, sh4, x32]

  dep: libc6 (>= 2.37) [sh4]

• dep: libc6.1 (>= 2.31) [ia64]

  GNU C 函式庫：共用函式庫
  同時作為一個虛擬套件由這些套件填實： libc6.1-udeb

  dep: libc6.1 (>= 2.34) [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) [除 hppa, i386, ia64, m68k]

  GCC 支援函式庫

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

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

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC 支援函式庫

• 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

  或者 liblapack.so.3

  本虛擬套件由這些套件填實： 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) [除 ia64, x32]

  Fortran interface for scientific data access to large binary data

• dep: libopenmpi3 (>= 4.1.5) [alpha, hppa, ppc64]

  high performance message passing library -- shared library

  dep: libopenmpi3 (>= 4.1.6) [sh4]

• dep: libopenmpi3t64 (>= 4.1.6) [除 alpha, hppa, ia64, ppc64, sh4, 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) [除 ia64, x32]

  Library of Exchange-Correlation Functionals

• dep: mpi-default-bin [除 ia64, x32]

  Standard MPI runtime programs (metapackage)

• dep: zlib1g (>= 1:1.1.4) [sparc64]

  壓縮函式庫 - 跑程式時用(runtime)

• rec: abinit-data

  package for electronic structure calculations (Data files)

• sug: abinit-doc

  package for electronic structure calculations (Documentation)

下載 abinit

下載可用於所有硬體架構的

硬體架構	版本	套件大小	安裝後大小	檔案
alpha （非官方移植版）	9.10.4-2	31，884。9 kB	179，456。0 kB	[檔案列表]
amd64	9.10.4-3+b1	34，078。4 kB	180，583。0 kB	[檔案列表]
arm64	9.10.4-3+b1	27，166。0 kB	157，689。0 kB	[檔案列表]
armel	9.10.4-3+b1	31，377。6 kB	175，251。0 kB	[檔案列表]
armhf	9.10.4-3+b1	27，424。3 kB	136，787。0 kB	[檔案列表]
hppa （非官方移植版）	9.10.4-2	32，245。4 kB	171，242。0 kB	[檔案列表]
i386	9.10.4-3+b1	32，373。5 kB	189，868。0 kB	[檔案列表]
ia64 （非官方移植版）	8.10.3-3	25，150。1 kB	138，842。0 kB	[檔案列表]
m68k （非官方移植版）	9.10.4-3+b1	25，578。5 kB	162，919。0 kB	[檔案列表]
mips64el	9.10.4-3+b1	27，849。8 kB	173，613。0 kB	[檔案列表]
ppc64 （非官方移植版）	9.10.4-2	33，294。5 kB	183，510。0 kB	[檔案列表]
ppc64el	9.10.4-3+b1	34，123。1 kB	180，347。0 kB	[檔案列表]
riscv64	9.10.4-3+b1	31，099。1 kB	151，729。0 kB	[檔案列表]
s390x	9.10.4-3+b1	36，561。4 kB	185，148。0 kB	[檔案列表]
sh4 （非官方移植版）	9.10.4-3	39，934。4 kB	161，258。0 kB	[檔案列表]
sparc64 （非官方移植版）	9.10.4-3+b1	29，493。5 kB	180，773。0 kB	[檔案列表]
x32 （非官方移植版）	8.10.3-3	17，209。2 kB	70，685。0 kB	[檔案列表]