软件包：abinit（9.10.4-3 以及其他的）
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.
其他与 abinit 有关的软件包
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- 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
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- dep: libc6 (>= 2.35)
- 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
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- dep: libgcc-s1 (>= 4.0)
- GCC 支持库
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- dep: libgfortran5 (>= 10)
- Runtime library for GNU Fortran applications
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- 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
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- dep: libnetcdff7 (>= 4.4.1)
- Fortran interface for scientific data access to large binary data
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- dep: libopenmpi40 (>= 5.0.6)
- high performance message passing library -- shared library
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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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- rec: abinit-data
- package for electronic structure calculations (Data files)
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- sug: abinit-doc
- package for electronic structure calculations (Documentation)