Package: quantum-espresso (5.0-1)

[ 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 [armel, sparc]

  Basic Linear Algebra Reference implementations, shared library

  or libblas.so.3

  virtual package provided by libatlas3-base, libblas3, libopenblas-base

  or libatlas3-base

  Automatically Tuned Linear Algebra Software, generic shared

• dep: libblas3gf [not armel, sparc]

  Transitional package for libblas
  also a virtual package provided by libblas3

  or libblas.so.3gf

  virtual package provided by libatlas3-base, libblas3

  or libatlas3gf-base

  Transitional package to libatlas3-base

• dep: libc0.1 (>= 2.3) [kfreebsd-amd64, kfreebsd-i386]

  Embedded GNU C Library: Shared libraries
  also a virtual package provided by libc0.1-udeb

• dep: libc6 (>= 2.13) [s390x]

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

  dep: libc6 (>= 2.13-28) [armhf]

  dep: libc6 (>= 2.3) [amd64]

  dep: libc6 (>= 2.3.6-6~) [i386]

  dep: libc6 (>= 2.4) [armel, mips, mipsel, powerpc, s390]

  dep: libc6 (>= 2.6) [sparc]

• dep: libc6.1 (>= 2.3) [ia64]

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

• dep: libfftw3-3 [mipsel]

  Library for computing Fast Fourier Transforms

• dep: libgcc1 (>= 1:4.1.1) [not armel, armhf]

  GCC support library

  dep: libgcc1 (>= 1:4.4.0) [armel, armhf]

• dep: libgfortran3 (>= 4.6)

  Runtime library for GNU Fortran applications

• dep: liblapack3 [armel, sparc]

  Library of linear algebra routines 3 - shared version

• dep: liblapack3gf [not armel, sparc]

  Transitional package for liblapack3
  also a virtual package provided by liblapack3

  or liblapack.so.3gf

  virtual package provided by libatlas3-base, liblapack3

  or libatlas3gf-base

  Transitional package to libatlas3-base

• dep: libmpich2-3 [mips, mipsel, s390, s390x]

  Shared libraries for MPICH2

• dep: libopenmpi1.3 [not mips, mipsel, s390, s390x]

  high performance message passing library -- shared library

• dep: libquadmath0 (>= 4.6) [amd64, i386, ia64, kfreebsd-amd64, kfreebsd-i386]

  GCC Quad-Precision Math Library

• dep: libunwind7 [ia64]

  A library to determine the call-chain of a program - runtime

• rec: quantum-espresso-data

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

Download quantum-espresso

Download for all available architectures

Architecture	Package Size	Installed Size	Files
amd64	40,148.9 kB	94,875.0 kB	[list of files]
armel	41,303.1 kB	92,240.0 kB	[list of files]
armhf	36,921.3 kB	62,937.0 kB	[list of files]
i386	34,067.3 kB	86,017.0 kB	[list of files]
ia64	64,415.9 kB	178,078.0 kB	[list of files]
kfreebsd-amd64	40,148.4 kB	94,871.0 kB	[list of files]
kfreebsd-i386	34,064.6 kB	85,988.0 kB	[list of files]
mips	37,355.6 kB	80,429.0 kB	[list of files]
mipsel	33,768.8 kB	74,248.0 kB	[list of files]
powerpc	38,001.7 kB	73,205.0 kB	[list of files]
s390	34,773.7 kB	73,050.0 kB	[list of files]
s390x	39,526.4 kB	85,947.0 kB	[list of files]
sparc	36,954.6 kB	74,273.0 kB	[list of files]