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Source: elkcode
Section: science
Priority: optional
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>
Build-Depends: debhelper (>= 8),
gfortran,
libblas-dev,
libfftw3-dev,
liblapack-dev,
libxc-dev,
mpi-default-bin,
mpi-default-dev,
pkg-config,
texlive-latex-base
Standards-Version: 3.9.6
Homepage: http://elk.sourceforge.net
Vcs-Browser: http://anonscm.debian.org/viewvc/debichem/unstable/elkcode/
Vcs-Svn: svn://anonscm.debian.org/debichem/unstable/elkcode/
Package: elk-lapw
Architecture: any
Depends: ${misc:Depends}, ${shlibs:Depends}
Suggests: gnuplot, xcrysden
Description: 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.
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