Paket: elk-lapw (9.2.12-1 och andra)
Länkar för elk-lapw
Debianresurser:
Hämta källkodspaketet elkcode:
Ansvariga:
Externa resurser:
- Hemsida [elk.sourceforge.net]
Liknande paket:
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.
Andra paket besläktade med elk-lapw
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- eller libblas.so.3
- virtuellt paket som tillhandahålls av libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.34) [ej alpha, ia64, sh4]
- GNU C-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av libc6-udeb
- dep: libc6 (>= 2.37) [sh4]
-
- dep: libc6.1 (>= 2.34) [alpha]
- GNU C-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av libc6.1-udeb
- dep: libc6.1 (>= 2.37) [ia64]
-
- dep: libevent-core-2.1-7t64 (>= 2.1.8-stable) [sparc64]
- Asynchronous event notification library (core)
-
- dep: libevent-pthreads-2.1-7t64 (>= 2.1.8-stable) [sparc64]
- Asynchronous event notification library (pthreads)
-
- 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) [ej hppa, i386, ia64, m68k]
- GCC stödbibliotek
- dep: libgcc-s1 (>= 4.2) [i386, ia64]
-
- dep: libgcc-s2 (>= 4.2.1) [m68k]
- GCC stödbibliotek
-
- dep: libgcc-s4 (>= 4.1.1) [hppa]
- GCC stödbibliotek
-
- dep: libgfortran5 (>= 10)
- Runtime library for GNU Fortran applications
-
- dep: libgomp1 (>= 6)
- GCC OpenMP (GOMP) support library
-
- dep: libhwloc15 (>= 2.10.0) [sparc64]
- Hierarchical view of the machine - shared libs
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- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- eller liblapack.so.3
- virtuellt paket som tillhandahålls av libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
-
- dep: libopenmpi3 (>= 4.1.6) [sh4]
- high performance message passing library -- shared library
-
- dep: libopenmpi3t64 (>= 4.1.6) [ej sh4]
- high performance message passing library -- shared library
-
- dep: libxc5 (>= 5.0.0) [sparc64]
- Paketet inte tillgängligt
-
- dep: libxc9 (>= 5.2.2)
- Library of Exchange-Correlation Functionals
-
- dep: mpi-default-bin
- Standard MPI runtime programs (metapackage)
-
- dep: zlib1g (>= 1:1.1.4) [sparc64]
- Kompressionsbibliotek - körtidspaket
-
- sug: gnuplot
- Command-line driven interactive plotting program.
också ett virtuellt paket som tillhandahålls av gnuplot-nox, gnuplot-qt, gnuplot-x11
-
- sug: xcrysden
- Crystalline and Molecular Structure Visualizer
Hämta elk-lapw
Arkitektur | Version | Paketstorlek | Installerad storlek | Filer |
---|---|---|---|---|
alpha (inofficiell anpassning) | 9.2.12-1+b1 | 3.806,2 kbyte | 8.713,0 kbyte | [filförteckning] |
amd64 | 9.2.12-1+b1 | 3.739,9 kbyte | 8.661,0 kbyte | [filförteckning] |
arm64 | 9.2.12-1+b1 | 3.673,1 kbyte | 8.000,0 kbyte | [filförteckning] |
armel | 9.2.12-1+b1 | 3.607,9 kbyte | 8.414,0 kbyte | [filförteckning] |
armhf | 9.2.12-1+b1 | 3.531,2 kbyte | 7.078,0 kbyte | [filförteckning] |
hppa (inofficiell anpassning) | 9.2.12-1+b1 | 3.833,4 kbyte | 8.545,0 kbyte | [filförteckning] |
i386 | 9.2.12-1+b1 | 3.488,5 kbyte | 8.673,0 kbyte | [filförteckning] |
ia64 (inofficiell anpassning) | 9.2.12-1+b1 | 4.630,6 kbyte | 12.940,0 kbyte | [filförteckning] |
m68k (inofficiell anpassning) | 9.2.12-1+b1 | 3.217,1 kbyte | 8.130,0 kbyte | [filförteckning] |
mips64el | 9.2.12-1+b1 | 3.623,3 kbyte | 8.509,0 kbyte | [filförteckning] |
ppc64 (inofficiell anpassning) | 9.2.12-1+b1 | 3.827,3 kbyte | 8.774,0 kbyte | [filförteckning] |
ppc64el | 9.2.12-1+b1 | 3.867,4 kbyte | 8.705,0 kbyte | [filförteckning] |
riscv64 | 9.2.12-1+b1 | 3.932,2 kbyte | 7.849,0 kbyte | [filförteckning] |
s390x | 9.2.12-1+b1 | 3.556,1 kbyte | 8.532,0 kbyte | [filförteckning] |
sh4 (inofficiell anpassning) | 9.2.12-1 | 3.872,1 kbyte | 7.549,0 kbyte | [filförteckning] |
sparc64 (inofficiell anpassning) | 9.2.12-1+b1 | 3.622,5 kbyte | 10.195,0 kbyte | [filförteckning] |
x32 (inofficiell anpassning) | 9.2.12-1+b1 | 3.697,6 kbyte | 8.506,0 kbyte | [filförteckning] |