Paquet : quantum-espresso (6.7-3 et autres)

Liens pour quantum-espresso

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Télécharger le paquet source espresso :

Responsables :

Ressources externes :

Page d'accueil [www.quantum-espresso.org]

Paquets similaires :

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

Autres paquets associés à quantum-espresso

dépendances

recommandations

suggestions

enhances

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

ou libblas.so.3

paquet virtuel fourni par libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.35) [amd64]

GNU C Library: Shared libraries
un paquet virtuel est également fourni par libc6-udeb

dep: libc6 (>= 2.39) [arm64]
dep: libfftw3-double3 (>= 3.3.10)

Library for computing Fast Fourier Transforms - Double precision
dep: libgcc-s1 (>= 4.0)

GCC support library
dep: libgfortran5 (>= 10)

Runtime library for GNU Fortran applications
dep: liblapack3

Library of linear algebra routines 3 - shared version

ou liblapack.so.3

paquet virtuel fourni par liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libopenmpi40 (>= 5.0.6)

high performance message passing library -- shared library
dep: libscalapack-openmpi2.2 (>= 2.2.1)

Scalable Linear Algebra Package - Shared libs for OpenMPI

rec: quantum-espresso-data

Electronic-Structure and Ab-Initio Molecular Dynamics Suite (Documentation)
un paquet virtuel est également fourni par quantum-espresso-data-sssp

Télécharger quantum-espresso

Télécharger pour toutes les architectures proposées
Architecture	Version	Taille du paquet	Espace occupé une fois installé	Fichiers
amd64	6.7-3+b1	48 354,4 ko	281 365,0 ko	[liste des fichiers]
arm64	6.7-3+b1	37 015,9 ko	240 228,0 ko	[liste des fichiers]