Paquet : quantum-espresso (6.4.1-1build2)

Liens pour quantum-espresso

Ressources Trisquel :

Télécharger le paquet source espresso :

Responsable :

Ubuntu Developers (Archive du courrier électronique)

Original Maintainers:

Debichem Team (Archive du courrier électronique)
Michael Banck

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

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dep: libblas3

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ou libblas.so.3

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dep: liblapack3

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ou liblapack.so.3

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dep: libopenmpi3 (>= 4.0.3~rc4)

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dep: libscalapack-openmpi2.1 (>= 2.1.0)

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rec: quantum-espresso-data

Electronic-Structure and Ab-Initio Molecular Dynamics Suite (Documentation)

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Architecture	Taille du paquet	Espace occupé une fois installé	Fichiers
amd64	41 233,0 ko	270483 ko	[liste des fichiers]

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