[ 源代码: elkcode ]
软件包:elk-lapw(10.4.5-1 以及其他的)
All-Electron Density-Functional Electronic Structure Code
Elk is an all-electron full-potential linearised augmented-plane wave (FP-LAPW) code. By not including pseudo-potentials, Elk can provide very reliable high-precision results and works for every chemical element. Features include:
* FP-LAPW basis with local-orbitals * APW radial derivative matching to arbitrary orders at muffin-tin surface (super-LAPW, etc.) * Arbitrary number of local-orbitals allowed (all core states can be made valence for example) * Total energies resolved into components * Forces - including incomplete basis set (IBS) and core corrections work with spin-orbit coupling, non-collinear magnetism and LDA+U * LSDA, GGA and (potential-only) meta-GGA functionals available * LDA+U: fully localised limit (FLL), around mean field (AFM) and interpolation between the two; works with SOC, NCM and spin-spirals * Isolated molecules or periodic systems * Core states treated with the radial Dirac equation * Spin-orbit coupling (SOC) included in second-variational scheme * Non-collinear magnetism (NCM) with arbitrary on-site magnetic fields * Fixed spin-moment calculations (with SOC and NCM) * Time-dependent density functional theory (TDDFT) for linear optical response calculations * First-order optical response * Non-linear optical (NLO) second harmonic generation
Elk is parallelized via hybrid OpenMP/OpenMPI.
其他与 elk-lapw 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 (>= 2.34) [amd64, i386, m68k, ppc64el, riscv64, x32]
- 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: libc6 (>= 2.38) [arm64, armel, armhf, hppa, mips64el, ppc64, s390x, sparc64]
- dep: libc6 (>= 2.41) [sh4]
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- dep: libc6.1 (>= 2.37) [ia64]
- GNU C 语言运行库:共享库
同时作为一个虚包由这些包填实: libc6.1-udeb
- dep: libc6.1 (>= 2.38) [alpha]
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- dep: libfftw3-double3 (>= 3.3.10)
- Library for computing Fast Fourier Transforms - Double precision
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- dep: libfftw3-single3 (>= 3.3.10)
- Library for computing Fast Fourier Transforms - Single precision
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- dep: libgcc-s1 (>= 4.0) [除 hppa, i386, ia64, m68k]
- GCC 支持库
- dep: libgcc-s1 (>= 4.2) [i386, ia64]
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- dep: libgcc-s2 (>= 4.2.1) [m68k]
- GCC 支持库
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- dep: libgcc-s4 (>= 4.1.1) [hppa]
- GCC 支持库
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- dep: libgfortran5 (>= 10)
- Runtime library for GNU Fortran applications
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- dep: libgomp1 (>= 6)
- GCC OpenMP(GOMP)支持库
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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: libmpich12 [armel, armhf, hppa, i386, m68k, sh4]
- Shared libraries for MPICH
- dep: libmpich12 (>= 4.2.0) [x32]
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- dep: libopenmpi3t64 (>= 4.1.6) [ia64]
- high performance message passing library -- shared library
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- dep: libopenmpi40 (>= 5.0.7) [除 armel, armhf, hppa, i386, ia64, m68k, sh4, x32]
- high performance message passing library -- shared library
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- dep: libxc9 (>= 5.2.2)
- Library of Exchange-Correlation Functionals
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- dep: mpi-default-bin
- Standard MPI runtime programs (metapackage)
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- sug: gnuplot
- Command-line driven interactive plotting program.
同时作为一个虚包由这些包填实: gnuplot-nox, gnuplot-qt, gnuplot-x11
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- sug: xcrysden
- Crystalline and Molecular Structure Visualizer
下载 elk-lapw
硬件架构 | 版本 | 软件包大小 | 安装后大小 | 文件 |
---|---|---|---|---|
alpha (非官方移植版) | 10.4.5-1 | 3,743.7 kB | 7,849.0 kB | [文件列表] |
amd64 | 10.4.5-1 | 3,673.8 kB | 7,801.0 kB | [文件列表] |
arm64 | 10.4.5-1 | 3,607.4 kB | 7,137.0 kB | [文件列表] |
armel | 10.4.5-1 | 3,545.9 kB | 7,645.0 kB | [文件列表] |
armhf | 10.4.5-1 | 3,463.7 kB | 6,237.0 kB | [文件列表] |
hppa (非官方移植版) | 10.4.5-1 | 3,755.4 kB | 7,653.0 kB | [文件列表] |
i386 | 10.4.5-1 | 3,417.6 kB | 7,817.0 kB | [文件列表] |
ia64 (非官方移植版) | 9.2.12-1+b1 | 4,630.6 kB | 12,940.0 kB | [文件列表] |
m68k (非官方移植版) | 10.4.5-1 | 3,301.6 kB | 7,580.0 kB | [文件列表] |
mips64el | 10.4.5-1 | 3,557.5 kB | 7,580.0 kB | [文件列表] |
ppc64 (非官方移植版) | 10.4.5-1 | 3,749.5 kB | 7,910.0 kB | [文件列表] |
ppc64el | 10.4.5-1 | 3,792.1 kB | 7,841.0 kB | [文件列表] |
riscv64 | 10.4.5-1 | 3,864.2 kB | 6,965.0 kB | [文件列表] |
s390x | 10.4.5-1 | 3,481.1 kB | 7,669.0 kB | [文件列表] |
sh4 (非官方移植版) | 10.4.5-1 | 4,018.1 kB | 7,074.0 kB | [文件列表] |
sparc64 (非官方移植版) | 10.4.5-1 | 3,542.7 kB | 9,202.0 kB | [文件列表] |
x32 (非官方移植版) | 10.4.5-1 | 3,621.2 kB | 7,622.0 kB | [文件列表] |