Pakket: quantum-espresso (6.7-2)

Verwijzigingen voor quantum-espresso

Debian bronnen:

Het bronpakket espresso downloaden:

Beheerders:

Debichem Team (QA-pagina, Mailarchief)
Michael Banck (QA-pagina)

Externe bronnen:

Homepage [www.quantum-espresso.org]

Vergelijkbare pakketten:

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

depends

recommends

suggests

enhances

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

of libblas.so.3

virtueel pakket geboden door libatlas3-base, libblas3, libblis3-openmp, libblis3-pthread, libblis3-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.29)

GNU C Bibliotheek: Gedeelde bibliotheken
Ook een virtueel pakket geboden door: libc6-udeb
dep: libfftw3-double3 (>= 3.3.5)

Library for computing Fast Fourier Transforms - Double precision
dep: libgcc-s1 (>= 4.0)

GCC support bibliotheek
dep: libgfortran5 (>= 10)

Runtime library for GNU Fortran applications
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 (>= 4.1.0)

high performance message passing library -- shared library
dep: libscalapack-openmpi2.1 (>= 2.1.0)

Scalable Linear Algebra Package - Shared libs for OpenMPI

rec: quantum-espresso-data

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

quantum-espresso downloaden

Pakket downloaden voor alle beschikbare platforms
Platform	Pakketgrootte	Geïnstalleerde grootte	Bestanden
amd64	47.127,3 kB	280.592,0 kB	[overzicht]
arm64	35.920,4 kB	237.268,0 kB	[overzicht]
armhf	31.174,5 kB	185.889,0 kB	[overzicht]
i386	42.474,1 kB	276.144,0 kB	[overzicht]
mips64el	39.781,7 kB	282.913,0 kB	[overzicht]
mipsel	43.652,0 kB	286.142,0 kB	[overzicht]
ppc64el	51.100,0 kB	292.871,0 kB	[overzicht]
s390x	41.630,9 kB	281.228,0 kB	[overzicht]