Package: quantum-espresso (6.7-2 and others)

[ Source: 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

Other Packages Related to quantum-espresso

• dep: libblas3

  Implementações de Referências Básicas de Álgebra Linear , Biblioteca compartilhada

  or libblas.so.3

  virtual package provided by libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.33) [sh4, x32]

  GNU Biblioteca C: Bibliotecas compartilhadas
  also a virtual package provided by libc6-udeb

  dep: libc6 (>= 2.34) [not alpha, amd64, ia64, sh4, x32]

  dep: libc6 (>= 2.35) [amd64]

• dep: libc6.1 (>= 2.29) [alpha]

  GNU Biblioteca C: Bibliotecas compartilhadas
  also a virtual package provided by 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) [not alpha, sh4, x32]

  biblioteca para cálculo de Transformadas Rápidas de Fourier - precisão dupla

  dep: libfftw3-double3 (>= 3.3.5) [alpha, sh4, x32]

• dep: libgcc-s1 (>= 4.0) [not hppa, ia64, m68k]

  Biblioteca de suporte GCC

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

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  Biblioteca de suporte GCC

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  Biblioteca de suporte GCC

• dep: libgfortran5 (>= 10)

  biblioteca de execução para aplicações GNU Fortran

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

  Hierarchical view of the machine - shared libs

• dep: liblapack3

  Biblioteca de rotinas de álgebra linear 3 - versão compartilhada

  or liblapack.so.3

  virtual package provided by 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) [sh4, x32]

• dep: libopenmpi3t64 (>= 4.1.6) [not alpha, sh4, x32]

  high performance message passing library -- shared library

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

  Package not available

• dep: libscalapack-openmpi2.2 (>= 2.2.1) [not alpha]

  Scalable Linear Algebra Package - Shared libs for OpenMPI

• dep: zlib1g (>= 1:1.1.4) [sparc64]

  biblioteca de compressão - runtime (tempo de execução)

• rec: quantum-espresso-data

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

Download quantum-espresso

Download for all available architectures

Architecture	Version	Package Size	Installed Size	Files
alpha (unofficial port)	6.5-2	49,079.1 kB	310,514.0 kB	[list of files]
amd64	6.7-2+b2	46,407.0 kB	276,119.0 kB	[list of files]
arm64	6.7-2+b2	36,378.7 kB	240,083.0 kB	[list of files]
armhf	6.7-2+b3	31,605.1 kB	186,464.0 kB	[list of files]
hppa (unofficial port)	6.7-2	43,375.2 kB	284,863.0 kB	[list of files]
i386	6.7-2+b2	43,617.9 kB	276,773.0 kB	[list of files]
ia64 (unofficial port)	6.7-2+b2	100,182.5 kB	544,380.0 kB	[list of files]
m68k (unofficial port)	6.7-2+b3	26,456.7 kB	223,877.0 kB	[list of files]
mips64el	6.7-2+b3	40,659.1 kB	284,934.0 kB	[list of files]
ppc64 (unofficial port)	6.7-2+b2	53,871.9 kB	302,555.0 kB	[list of files]
ppc64el	6.7-2+b2	52,388.3 kB	293,527.0 kB	[list of files]
riscv64	6.7-2+b3	39,983.8 kB	217,892.0 kB	[list of files]
s390x	6.7-2+b2	58,425.3 kB	302,331.0 kB	[list of files]
sh4 (unofficial port)	6.7-2+b2	36,847.7 kB	226,652.0 kB	[list of files]
sparc64 (unofficial port)	6.7-2+b2	42,046.8 kB	296,837.0 kB	[list of files]
x32 (unofficial port)	6.7-2+b1	41,248.4 kB	261,614.0 kB	[list of files]