パッケージ: abinit (9.10.4-3 など) [debports]
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.
その他の abinit 関連パッケージ
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- dep: libblas3
- 基本線形代数のリファレンス実装 - 共有ライブラリ
- または libblas.so.3
- 以下のパッケージによって提供される仮想パッケージです: libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.34)
- GNU C ライブラリ: 共有ライブラリ
以下のパッケージによって提供される仮想パッケージでもあります: libc6-udeb
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- dep: libcurl4t64 (>= 7.16.2)
- 使いやすいクライアントサイドの URL 転送ライブラリ (OpenSSL フレーバ)
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- dep: libevent-core-2.1-7t64 (>= 2.1.8-stable)
- Asynchronous event notification library (core)
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- dep: libevent-pthreads-2.1-7t64 (>= 2.1.8-stable)
- Asynchronous event notification library (pthreads)
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- dep: libgcc-s1 (>= 4.0)
- GCC 共有ライブラリ
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- dep: libgfortran5 (>= 10)
- GNU Fortran アプリケーション用ランタイムライブラリ
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- dep: libhdf5-103-1t64
- HDF5 C runtime files - serial version
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- dep: libhdf5-hl-100t64
- HDF5 High Level runtime files - serial version
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- dep: libhwloc15 (>= 2.10.0)
- マシンの階層的ビュー - 共有ライブラリ
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- dep: liblapack3
- 線形代数ルーチンライブラリ 3 - 共有ライブラリ版
- または liblapack.so.3
- 以下のパッケージによって提供される仮想パッケージです: libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libnetcdf19t64 (>= 3.6.1)
- Interface for scientific data access to large binary data
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- dep: libnetcdff7 (>= 4.4.1)
- Fortran interface for scientific data access to large binary data
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- dep: libopenmpi3t64 (>= 4.1.6)
- high performance message passing library -- shared library
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- dep: libssl3t64 (>= 3.0.0)
- Secure Sockets Layer ツールキット - 共有ライブラリ
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- dep: libsz2 (>= 1.1.3)
- Adaptive Entropy Coding library - SZIP
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- dep: libxc9 (>= 5.1.6)
- Library of Exchange-Correlation Functionals
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- dep: mpi-default-bin
- Standard MPI runtime programs (metapackage)
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- dep: zlib1g (>= 1:1.1.4)
- 圧縮ライブラリ - ランタイム
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- rec: abinit-data
- package for electronic structure calculations (Data files)
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- sug: abinit-doc
- package for electronic structure calculations (Documentation)