deb_control_files:
- control
- md5sums
deb_fields:
Architecture: amd64
Depends: libblas3 | libblas.so.3, libc6 (>= 2.35), libfftw3-double3 (>= 3.3.10),
libgcc-s1 (>= 4.0), libgfortran5 (>= 10), liblapack3 | liblapack.so.3, libopenmpi3t64
(>= 4.1.6), libscalapack-openmpi2.2 (>= 2.2.1)
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
Homepage: http://www.quantum-espresso.org/
Installed-Size: '281332'
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Package: quantum-espresso
Priority: optional
Recommends: quantum-espresso-data
Section: science
Source: espresso
Version: 6.7-3
srcpkg_name: espresso
srcpkg_version: 6.7-3