Pakket: quantum-espresso (6.7-2 en anderen)

[ Bron: espresso  ]

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

Tags: Role: Program

Andere aan quantum-espresso gerelateerde pakketten

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  of libblas.so.3

  virtueel pakket geboden door libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.33) [x32]

  GNU C Bibliotheek: Gedeelde bibliotheken
  Ook een virtueel pakket geboden door: libc6-udeb

  dep: libc6 (>= 2.34) [niet alpha, amd64, ia64, sh4, x32]

  dep: libc6 (>= 2.35) [amd64]

  dep: libc6 (>= 2.37) [sh4]

• dep: libc6.1 (>= 2.29) [alpha]

  GNU C Bibliotheek: Gedeelde bibliotheken
  Ook een virtueel pakket geboden door: libc6.1-udeb

  dep: libc6.1 (>= 2.37) [ia64]

• dep: libevent-core-2.1-7t64 (>= 2.1.8-stable) [sparc64]

  Asynchronous event notification library (core)

• dep: libevent-pthreads-2.1-7t64 (>= 2.1.8-stable) [sparc64]

  Asynchronous event notification library (pthreads)

• dep: libfftw3-double3 (>= 3.3.10) [niet alpha, x32]

  Library for computing Fast Fourier Transforms - Double precision

  dep: libfftw3-double3 (>= 3.3.5) [alpha, x32]

• dep: libgcc-s1 (>= 4.0) [niet hppa, ia64, m68k]

  GCC support bibliotheek

  dep: libgcc-s1 (>= 4.2) [ia64]

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC support bibliotheek

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  GCC support bibliotheek

• dep: libgfortran5 (>= 10)

  Runtime library for GNU Fortran applications

• dep: libhwloc15 (>= 2.10.0) [sparc64]

  Hierarchical view of the machine - shared libs

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  of liblapack.so.3

  virtueel pakket geboden door libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libopenmpi3 (>= 4.0.5) [alpha]

  high performance message passing library -- shared library

  dep: libopenmpi3 (>= 4.1.2) [x32]

• dep: libopenmpi3t64 (>= 4.1.6) [niet alpha, x32]

  high performance message passing library -- shared library

• dep: libscalapack-openmpi2.1 (>= 2.1.0) [alpha]

  Pakket niet beschikbaar

• dep: libscalapack-openmpi2.2 (>= 2.2.1) [niet alpha]

  Scalable Linear Algebra Package - Shared libs for OpenMPI

• dep: zlib1g (>= 1:1.1.4) [sparc64]

  compressiebibliotheek - programma's

• rec: quantum-espresso-data

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

quantum-espresso downloaden

Pakket downloaden voor alle beschikbare platforms

Platform	Versie	Pakketgrootte	Geïnstalleerde grootte	Bestanden
alpha (unofficial port)	6.5-2	49.079,1 kB	310.514,0 kB	[overzicht]
amd64	6.7-2+b2	46.407,0 kB	276.119,0 kB	[overzicht]
arm64	6.7-2+b2	36.378,7 kB	240.083,0 kB	[overzicht]
armhf	6.7-2+b3	31.605,1 kB	186.464,0 kB	[overzicht]
hppa (unofficial port)	6.7-2	43.375,2 kB	284.863,0 kB	[overzicht]
i386	6.7-2+b2	43.617,9 kB	276.773,0 kB	[overzicht]
ia64 (unofficial port)	6.7-2+b2	100.182,5 kB	544.380,0 kB	[overzicht]
m68k (unofficial port)	6.7-2+b3	26.456,7 kB	223.877,0 kB	[overzicht]
mips64el	6.7-2+b3	40.659,1 kB	284.934,0 kB	[overzicht]
ppc64 (unofficial port)	6.7-2+b2	53.871,9 kB	302.555,0 kB	[overzicht]
ppc64el	6.7-2+b2	52.388,3 kB	293.527,0 kB	[overzicht]
riscv64	6.7-2+b3	39.983,8 kB	217.892,0 kB	[overzicht]
s390x	6.7-2+b2	58.425,3 kB	302.331,0 kB	[overzicht]
sh4 (unofficial port)	6.7-2+b3	37.054,8 kB	228.489,0 kB	[overzicht]
sparc64 (unofficial port)	6.7-2+b2	42.046,8 kB	296.837,0 kB	[overzicht]
x32 (unofficial port)	6.7-2+b1	41.248,4 kB	261.614,0 kB	[overzicht]