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Source: espresso
Section: science
Priority: optional
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>
Build-Depends: autotools-dev (>> 20100122.1~),
debhelper (>= 7.0.50~),
gfortran,
latex2html,
libblacs-mpi-dev,
libblas-dev,
libelpa-dev,
libfftw3-dev,
liblapack-dev,
libscalapack-mpi-dev,
mpi-default-dev,
tcl,
tcllib,
xsltproc
Standards-Version: 3.9.4
Homepage: http://www.quantum-espresso.org/
Vcs-Browser: http://anonscm.debian.org/viewvc/debichem/unstable/espresso/
Vcs-Svn: svn://anonscm.debian.org/debichem/unstable/espresso/
Package: quantum-espresso
Architecture: any
Depends: ${misc:Depends}, ${shlibs:Depends}
Recommends: quantum-espresso-data
Description: Electronic-Structure and Ab-Initio Molecular Dynamics Suite
Quantum ESPRESSO (formerly known as PWscf) is an integrated suite of computer
codes for electronic-structure calculations and materials modeling at the
nanoscale. It is based on density-functional theory, plane waves, and
pseudopotentials (both norm-conserving, ultrasoft, and PAW).
.
Features include:
* Ground-state single-point and band structure calculations using plane-wave
self-consistent total energies, forces and stresses
* Separable norm-conserving and ultrasoft (Vanderbilt) pseudo-potentials, PAW
(Projector Augmented Waves)
* Various exchange-correlation functionals, from LDA to generalized-gradient
corrections (PW91, PBE, B88-P86, BLYP) to meta-GGA, exact exchange (HF) and
hybrid functionals (PBE0, B3LYP, HSE)
* Car-Parrinello and Born-Oppenheimer Molecular Dynamics
* Structural Optimization including transition states and minimum energy
paths
* Spin-orbit coupling and noncollinear magnetism
* Response properties including phonon frequencies and
eigenvectors, effective charges and dielectric tensors, Infrared and
Raman cross-sections, EPR and NMR chemical shifts
* Spectroscopic properties like K- and L1-edge X-ray Absorption Spectra (XAS)
and electronic excitations
Package: quantum-espresso-data
Architecture: all
Depends: ${misc:Depends}, ${shlibs:Depends}
Replaces: quantum-espresso (<< 5.0.2-1)
Description: Electronic-Structure and Ab-Initio Molecular Dynamics Suite (Documentation)
Quantum ESPRESSO is an integrated suite of computer codes for
electronic-structure calculations and materials modeling at the nanoscale. It
is based on density-functional theory, plane waves, and pseudopotentials (both
norm-conserving, ultrasoft, and PAW).
.
This package contains a limited set of pseudo-potentials and example files.
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