Package: quantum-espresso (6.7-3 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

  Basic Linear Algebra Reference implementations, shared library

  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 (>= 2.34) [hppa, i386, m68k, riscv64]

  GNU C Library: Shared libraries
  also a virtual package provided by libc6-udeb

  dep: libc6 (>= 2.35) [amd64, x32]

  dep: libc6 (>= 2.38) [armhf, mips64el, ppc64, ppc64el, s390x, sparc64]

  dep: libc6 (>= 2.39) [arm64]

  dep: libc6 (>= 2.40) [sh4]

• dep: libc6.1 (>= 2.29) [alpha]

  GNU C Library: Shared libraries
  also a virtual package provided by libc6.1-udeb

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

• dep: libfftw3-double3 (>= 3.3.10) [not alpha]

  Library for computing Fast Fourier Transforms - Double precision

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

• dep: libgcc-s1 (>= 4.0) [not hppa, i386, ia64, m68k]

  GCC support library

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

  dep: libgcc-s1 (>= 7) [i386]

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC support library

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  GCC support library

• dep: libgfortran5 (>= 10)

  Runtime library for GNU Fortran applications

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  or liblapack.so.3

  virtual package provided by libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libmpich12 [armhf, i386, sh4]

  Shared libraries for MPICH

  dep: libmpich12 (>= 4.2.0) [m68k, x32]

• dep: libopenmpi3 (>= 4.0.5) [alpha]

  high performance message passing library -- shared library

• dep: libopenmpi3t64 (>= 4.1.6) [hppa, ia64]

  high performance message passing library -- shared library

• dep: libopenmpi40 (>= 5.0.6) [amd64, arm64, mips64el, ppc64, ppc64el, riscv64, s390x, sparc64]

  high performance message passing library -- shared library

• dep: libscalapack-mpich2.2 (>= 2.2.1) [armhf, i386, m68k, sh4, x32]

  Scalable Linear Algebra Package - Shared libs for MPICH

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

  Package not available

• dep: libscalapack-openmpi2.2 (>= 2.2.1) [not alpha, armhf, i386, m68k, sh4, x32]

  Scalable Linear Algebra Package - Shared libs for OpenMPI

• 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	6.7-3+b1	48,354.4 kB	281,365.0 kB	[list of files]
arm64	6.7-3+b1	37,015.9 kB	240,228.0 kB	[list of files]
armhf	6.7-3	31,771.1 kB	187,728.0 kB	[list of files]
hppa (unofficial port)	6.7-2	43,375.2 kB	284,863.0 kB	[list of files]
i386	6.7-3	46,740.8 kB	282,009.0 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+b4	26,469.9 kB	223,885.0 kB	[list of files]
mips64el	6.7-3+b1	44,444.3 kB	287,504.0 kB	[list of files]
ppc64 (unofficial port)	6.7-3+b1	54,904.1 kB	308,004.0 kB	[list of files]
ppc64el	6.7-3+b1	54,477.1 kB	298,859.0 kB	[list of files]
riscv64	6.7-3+b1	40,511.7 kB	217,928.0 kB	[list of files]
s390x	6.7-3+b1	60,485.4 kB	308,688.0 kB	[list of files]
sh4 (unofficial port)	6.7-3	47,607.6 kB	255,514.0 kB	[list of files]
sparc64 (unofficial port)	6.7-3+b1	46,747.8 kB	301,967.0 kB	[list of files]
x32 (unofficial port)	6.7-3	42,946.0 kB	265,558.0 kB	[list of files]