[ 原始碼： elkcode ]
套件：elk-lapw（5.4.24-2）
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.
其他與 elk-lapw 有關的套件
|
|
|
|
-
- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- 或者 libblas.so.3
- 本虛擬套件由這些套件填實： libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base
-
- dep: libc6 (>= 2.14)
- GNU C 函式庫：共用函式庫
同時作為一個虛擬套件由這些套件填實： libc6-udeb
-
- dep: libfftw3-double3 (>= 3.3.5)
- Library for computing Fast Fourier Transforms - Double precision
-
- dep: libgcc1 (>= 1:4.0)
- GCC 支援函式庫
-
- dep: libgfortran5 (>= 8)
- Runtime library for GNU Fortran applications
-
- dep: libgomp1 (>= 4.9)
- GCC OpenMP (GOMP) support library
-
- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- 或者 liblapack.so.3
- 本虛擬套件由這些套件填實： libatlas3-base, liblapack3, libopenblas-base
-
- dep: libopenmpi3
- high performance message passing library -- shared library
-
- dep: libquadmath0 (>= 4.6)
- GCC Quad-Precision Math Library
-
- dep: libxc5 (>= 4.2.1-1)
- Library of Exchange-Correlation Functionals
-
- dep: mpi-default-bin
- Standard MPI runtime programs (metapackage)
-
- sug: gnuplot
- Command-line driven interactive plotting program.
同時作為一個虛擬套件由這些套件填實： gnuplot-nox, gnuplot-qt, gnuplot-x11
-
- sug: xcrysden
- 套件暫時不可用