Paket: quantum-espresso (6.7-3 och andra)

[ Källkod: 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

Märken: Role: Program

Andra paket besläktade med quantum-espresso

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  eller libblas.so.3

  virtuellt paket som tillhandahålls av libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.34) [i386, riscv64]

  GNU C-bibliotek: Delade bibliotek
  också ett virtuellt paket som tillhandahålls av libc6-udeb

  dep: libc6 (>= 2.35) [amd64]

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

  dep: libc6 (>= 2.39) [arm64]

• dep: libfftw3-double3 (>= 3.3.10)

  Library for computing Fast Fourier Transforms - Double precision

• dep: libgcc-s1 (>= 4.0) [ej i386]

  GCC stödbibliotek

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

• dep: libgfortran5 (>= 10)

  Runtime library for GNU Fortran applications

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  eller liblapack.so.3

  virtuellt paket som tillhandahålls av liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libmpich12 [armhf, i386]

  Shared libraries for MPICH

• dep: libopenmpi40 (>= 5.0.6) [ej armhf, i386]

  high performance message passing library -- shared library

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

  Scalable Linear Algebra Package - Shared libs for MPICH

• dep: libscalapack-openmpi2.2 (>= 2.2.1) [ej armhf, i386]

  Scalable Linear Algebra Package - Shared libs for OpenMPI

• rec: quantum-espresso-data

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

Hämta quantum-espresso

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Version	Paketstorlek	Installerad storlek	Filer
amd64	6.7-3+b1	48.354,4 kbyte	281.365,0 kbyte	[filförteckning]
arm64	6.7-3+b1	37.015,9 kbyte	240.228,0 kbyte	[filförteckning]
armhf	6.7-3	31.771,1 kbyte	187.728,0 kbyte	[filförteckning]
i386	6.7-3	46.740,8 kbyte	282.009,0 kbyte	[filförteckning]
mips64el	6.7-3+b1	44.444,3 kbyte	287.504,0 kbyte	[filförteckning]
ppc64el	6.7-3+b1	54.477,1 kbyte	298.859,0 kbyte	[filförteckning]
riscv64	6.7-3+b1	40.511,7 kbyte	217.928,0 kbyte	[filförteckning]
s390x	6.7-3+b1	60.485,4 kbyte	308.688,0 kbyte	[filförteckning]