Pakiet: quantum-espresso (6.0-3.1)

Odnośniki dla quantum-espresso

Zasoby systemu Trisquel:

Pobieranie pakietu źródłowego espresso:

Opiekun:

Debichem Team (Archiwum e-mail)

Original Maintainers:

Debichem Team (Archiwum e-mail)
Michael Banck

Zasoby zewnętrzne:

Strona internetowa [www.quantum-espresso.org]

Podobne pakiety:

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

Inne pakiety związane z quantum-espresso

wymaga

poleca

sugeruje

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

lub libblas.so.3

pakiet wirtualny udostępniany przez libatlas3-base, libblas3, libopenblas-base
dep: libc6 (>= 2.14) [amd64]

GNU C Library: Shared libraries
również pakiet wirtualny udostępniany przez libc6-udeb

dep: libc6 (>= 2.4) [i386]
dep: libelpa4 (>= 2016.05.001)

Eigenvalue SoLvers for Petaflop-Applications
dep: libfftw3-double3 (>= 3.3.5)

Library for computing Fast Fourier Transforms - Double precision
dep: libgcc1 (>= 1:4.0)

GCC support library
dep: libgfortran4 (>= 7)

Runtime library for GNU Fortran applications
dep: liblapack3

Library of linear algebra routines 3 - shared version

lub liblapack.so.3

pakiet wirtualny udostępniany przez libatlas3-base, liblapack3, libopenblas-base
dep: libopenmpi2

high performance message passing library -- shared library
dep: libscalapack-openmpi2.0

Scalable Linear Algebra Package - Shared libs. for OpenMPI

rec: quantum-espresso-data

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

Pobieranie quantum-espresso

Pobierz dla wszystkich dostępnych architektur
Architektura	Rozmiar pakietu	Rozmiar po instalacji	Pliki
amd64	28 413,9 KiB	185844 KiB	[lista plików]
i386	25 045,2 KiB	188474 KiB	[lista plików]

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