Paket: elk-lapw (10.4.9-1 och andra)

Länkar för elk-lapw

Debianresurser:

Hämta källkodspaketet elkcode:

Ansvariga:

Debichem Team (QA-sida, E-postarkiv)
Michael Banck (QA-sida)

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

beror

rekommenderar

föreslår

enhances

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
dep: libc6 (>= 2.34) [amd64, i386, m68k, ppc64el, riscv64, x32]

GNU C-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av libc6-udeb

dep: libc6 (>= 2.38) [arm64, armel, armhf, hppa, mips64el, ppc64, s390x, sparc64]

dep: libc6 (>= 2.41) [loong64, sh4]
dep: libc6.1 (>= 2.37) [ia64]

GNU C-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av libc6.1-udeb

dep: libc6.1 (>= 2.38) [alpha]
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: 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: libmpich12 [armel, armhf, hppa, i386, m68k, sh4]

Shared libraries for MPICH

dep: libmpich12 (>= 4.2.0) [x32]
dep: libopenmpi3t64 (>= 4.1.6) [ia64]

high performance message passing library -- shared library
dep: libopenmpi40 (>= 5.0.7) [ej armel, armhf, hppa, i386, ia64, m68k, sh4, x32]

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.
också ett virtuellt paket som tillhandahålls av gnuplot-nox, gnuplot-qt, gnuplot-x11
sug: xcrysden

Crystalline and Molecular Structure Visualizer

Hämta elk-lapw

Hämtningar för alla tillgängliga arkitekturer
Arkitektur	Version	Paketstorlek	Installerad storlek	Filer
alpha (inofficiell anpassning)	10.4.9-1	3.745,2 kbyte	7.850,0 kbyte	[filförteckning]
amd64	10.4.9-1	3.675,5 kbyte	7.806,0 kbyte	[filförteckning]
arm64	10.4.9-1	3.602,6 kbyte	7.138,0 kbyte	[filförteckning]
armel	10.4.9-1	3.543,6 kbyte	7.646,0 kbyte	[filförteckning]
armhf	10.4.9-1	3.466,3 kbyte	6.238,0 kbyte	[filförteckning]
hppa (inofficiell anpassning)	10.4.9-1	3.756,0 kbyte	7.658,0 kbyte	[filförteckning]
i386	10.4.9-1	3.419,0 kbyte	7.822,0 kbyte	[filförteckning]
ia64 (inofficiell anpassning)	9.2.12-1+b1	4.630,6 kbyte	12.940,0 kbyte	[filförteckning]
loong64 (inofficiell anpassning)	10.4.9-1	3.590,3 kbyte	7.266,0 kbyte	[filförteckning]
m68k (inofficiell anpassning)	10.4.9-1	3.295,1 kbyte	7.581,0 kbyte	[filförteckning]
mips64el	10.4.9-1	3.560,0 kbyte	7.581,0 kbyte	[filförteckning]
ppc64 (inofficiell anpassning)	10.4.9-1	3.750,0 kbyte	7.911,0 kbyte	[filförteckning]
ppc64el	10.4.9-1	3.793,2 kbyte	7.842,0 kbyte	[filförteckning]
riscv64	10.4.9-1	3.866,1 kbyte	6.970,0 kbyte	[filförteckning]
s390x	10.4.9-1	3.482,6 kbyte	7.674,0 kbyte	[filförteckning]
sh4 (inofficiell anpassning)	10.4.9-1	4.019,9 kbyte	7.075,0 kbyte	[filförteckning]
sparc64 (inofficiell anpassning)	10.4.9-1	3.543,9 kbyte	9.203,0 kbyte	[filförteckning]
x32 (inofficiell anpassning)	10.4.9-1	3.623,2 kbyte	7.623,0 kbyte	[filförteckning]