[ Kaynak: elkcode ]
Paket: elk-lapw (9.2.12-1 ve diğerleri)
elk-lapw için bağlantılar
Debian Kaynakları:
- Hata Raporları
- Developer Information
- Debian Değişim Günlüğü
- Telif Hakkı Dosyası
- Debian Yama Takipçisi
elkcode Kaynak Paketini İndir:
Geliştiriciler:
Dış Kaynaklar:
- Ana Sayfa [elk.sourceforge.net]
Benzer paketler:
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.
elk-lapw ile İlgili Diğer Paketler
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- ya da libblas.so.3
- sanal paketi sağlayan libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.34)
- GNU C Library: Shared libraries
ayrıca şunun tarafından sağlanan bir sanal paket libc6-udeb
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- dep: libfftw3-double3 (>= 3.3.10)
- Library for computing Fast Fourier Transforms - Double precision
-
- dep: libfftw3-single3 (>= 3.3.10)
- Library for computing Fast Fourier Transforms - Single precision
-
- dep: libgcc-s1 (>= 4.0) [i386 değil]
- GCC support library
- dep: libgcc-s1 (>= 4.2) [i386]
-
- dep: libgfortran5 (>= 10)
- Runtime library for GNU Fortran applications
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- dep: libgomp1 (>= 6)
- GCC OpenMP (GOMP) support library
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- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- ya da liblapack.so.3
- sanal paketi sağlayan liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libopenmpi3t64 (>= 4.1.6)
- high performance message passing library -- shared library
-
- dep: libxc9 (>= 5.2.2)
- Library of Exchange-Correlation Functionals
-
- dep: mpi-default-bin
- Standard MPI runtime programs (metapackage)
-
- sug: gnuplot
- Command-line driven interactive plotting program.
ayrıca şunun tarafından sağlanan bir sanal paket gnuplot-nox, gnuplot-qt, gnuplot-x11
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- sug: xcrysden
- Crystalline and Molecular Structure Visualizer
elk-lapw indir
Mimari | Sürüm | Paket Boyutu | Kurulu Boyut | Dosyalar |
---|---|---|---|---|
amd64 | 9.2.12-1+b1 | 3.739,9 kB | 8.661,0 kB | [dosya listesi] |
arm64 | 9.2.12-1+b1 | 3.673,1 kB | 8.000,0 kB | [dosya listesi] |
armel | 9.2.12-1+b1 | 3.607,9 kB | 8.414,0 kB | [dosya listesi] |
armhf | 9.2.12-1+b1 | 3.531,2 kB | 7.078,0 kB | [dosya listesi] |
i386 | 9.2.12-1+b1 | 3.488,5 kB | 8.673,0 kB | [dosya listesi] |
mips64el | 9.2.12-1+b1 | 3.623,3 kB | 8.509,0 kB | [dosya listesi] |
ppc64el | 9.2.12-1+b1 | 3.867,4 kB | 8.705,0 kB | [dosya listesi] |
s390x | 9.2.12-1+b1 | 3.556,1 kB | 8.532,0 kB | [dosya listesi] |