Package: quantum-espresso
Source: espresso
Version: 6.7-4build1
Architecture: arm64
Maintainer: Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
Original-Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Installed-Size: 126135
Depends: libblas3 | libblas.so.3, libc6 (>= 2.39), libfftw3-double3 (>= 3.3.10), libgcc-s1 (>= 4.0), libgfortran5 (>= 10), liblapack3 | liblapack.so.3, libopenmpi40 (>= 5.0.8), libscalapack-openmpi2.2 (>= 2.2.2)
Recommends: quantum-espresso-data
Section: science
Priority: optional
Homepage: http://www.quantum-espresso.org/
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
