[ Source: elkcode ]
Пакунок: elk-lapw (10.4.5-1)
Links for elk-lapw
Debian Resources:
Download Source Package elkcode:
Maintainers:
External Resources:
- Homepage [elk.sourceforge.net]
Similar packages:
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.
Інші пакунки пов'язані з elk-lapw
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- dep: libblas3
- Реалізації основних підпрограм лінійної алгебри (колективна бібліотека)
- or libblas.so.3
- virtual package provided by libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.34) [amd64, i386, ppc64el, riscv64]
- Бібліотека GNU C: спільні бібліотеки
also a virtual package provided by libc6-udeb
- dep: libc6 (>= 2.38) [not amd64, i386, ppc64el, riscv64]
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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)
- Бібліотека для обчислення Швидкого перетворення Фур’є — одинарної точності
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- dep: libgcc-s1 (>= 4.0) [not i386]
- Допоміжна бібліотека GCC
- dep: libgcc-s1 (>= 4.2) [i386]
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- dep: libgfortran5 (>= 10)
- Виконавча бібліотека для застосунків GNU Fortran
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- dep: libgomp1 (>= 6)
- Підтримувальна бібліотека GCC OpenMP (GOMP)
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- dep: liblapack3
- Бібліотека підпрограм лінійної алгебри вер. 3 — колективна версія
- or liblapack.so.3
- virtual package provided by liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libmpich12 [armel, armhf, i386]
- Shared libraries for MPICH
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- dep: libopenmpi40 (>= 5.0.7) [not armel, armhf, i386]
- 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.
also a virtual package provided by gnuplot-nox, gnuplot-qt, gnuplot-x11
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- sug: xcrysden
- Crystalline and Molecular Structure Visualizer
Завантажити elk-lapw
Архітектура | Розмір пакунка | Розмір після встановлення | Файли |
---|---|---|---|
amd64 | 3,673.8 kB | 7,801.0 kB | [список файлів] |
arm64 | 3,607.4 kB | 7,137.0 kB | [список файлів] |
armel | 3,545.9 kB | 7,645.0 kB | [список файлів] |
armhf | 3,463.7 kB | 6,237.0 kB | [список файлів] |
i386 | 3,417.6 kB | 7,817.0 kB | [список файлів] |
mips64el | 3,557.5 kB | 7,580.0 kB | [список файлів] |
ppc64el | 3,792.1 kB | 7,841.0 kB | [список файлів] |
riscv64 | 3,864.2 kB | 6,965.0 kB | [список файлів] |
s390x | 3,481.1 kB | 7,669.0 kB | [список файлів] |