软件包：abinit（9.6.2-1）

[ 源代码： 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.

标签: 领域: 化学, 物理学, 角色: 程序

其他与 abinit 有关的软件包

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  或者 libblas.so.3

  本虚包由这些包填实： libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.29)

  GNU C 语言运行库：共享库
  同时作为一个虚包由这些包填实： libc6-udeb

• dep: libgcc-s1 (>= 4.0) [除 i386, mipsel]

  GCC 支持库

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

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

• dep: libgfortran5 (>= 10)

  Runtime library for GNU Fortran applications

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  或者 liblapack.so.3

  本虚包由这些包填实： libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libnetcdff7 (>= 4.1.1)

  Fortran interface for scientific data access to large binary data

• dep: libopenmpi3 (>= 4.1.2)

  high performance message passing library -- shared library

• dep: libxc9 (>= 5.0.0)

  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)

下载 abinit

下载可用于所有硬件架构的

硬件架构	软件包大小	安装后大小	文件
amd64	29,613.4 kB	170,198.0 kB	[文件列表]
arm64	24,715.8 kB	146,659.0 kB	[文件列表]
armel	27,867.4 kB	165,376.0 kB	[文件列表]
armhf	25,888.7 kB	129,425.0 kB	[文件列表]
i386	29,748.3 kB	176,723.0 kB	[文件列表]
mips64el	25,331.4 kB	162,807.0 kB	[文件列表]
mipsel	26,474.9 kB	165,691.0 kB	[文件列表]
ppc64el	30,068.5 kB	168,976.0 kB	[文件列表]
s390x	25,998.6 kB	162,618.0 kB	[文件列表]