Paket: quantum-espresso (6.7-2 och andra)

Länkar för quantum-espresso

Debianresurser:

Hämta källkodspaketet espresso:

Ansvariga:

Debichem Team (QA-sida, E-postarkiv)
Michael Banck (QA-sida)

Externa resurser:

Hemsida [www.quantum-espresso.org]

Liknande paket:

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

beror

rekommenderar

föreslår

enhances

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

eller libblas.so.3

virtuellt paket som tillhandahålls av libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.34) [ej alpha, amd64, ia64, sh4, x32]

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

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

dep: libc6 (>= 2.37) [sh4]
dep: libc6.1 (>= 2.29) [alpha]

GNU C-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av 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) [ej alpha]

Library for computing Fast Fourier Transforms - Double precision

dep: libfftw3-double3 (>= 3.3.5) [alpha]
dep: libgcc-s1 (>= 4.0) [ej hppa, ia64, m68k]

GCC stödbibliotek

dep: libgcc-s1 (>= 4.2) [ia64]
dep: libgcc-s2 (>= 4.2.1) [m68k]

GCC stödbibliotek
dep: libgcc-s4 (>= 4.1.1) [hppa]

GCC stödbibliotek
dep: libgfortran5 (>= 10)

Runtime library for GNU Fortran applications
dep: libhwloc15 (>= 2.10.0) [sparc64]

Hierarchical view of the machine - shared libs
dep: liblapack3

Library of linear algebra routines 3 - shared version

eller liblapack.so.3

virtuellt paket som tillhandahålls av libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libopenmpi3 (>= 4.0.5) [alpha]

high performance message passing library -- shared library
dep: libopenmpi3t64 (>= 4.1.6) [ej alpha]

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

Paketet inte tillgängligt
dep: libscalapack-openmpi2.2 (>= 2.2.1) [ej alpha]

Scalable Linear Algebra Package - Shared libs for OpenMPI
dep: zlib1g (>= 1:1.1.4) [sparc64]

Kompressionsbibliotek - körtidspaket

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
alpha (inofficiell anpassning)	6.5-2	49.079,1 kbyte	310.514,0 kbyte	[filförteckning]
amd64	6.7-2+b2	46.407,0 kbyte	276.119,0 kbyte	[filförteckning]
arm64	6.7-2+b2	36.378,7 kbyte	240.083,0 kbyte	[filförteckning]
armhf	6.7-2+b3	31.605,1 kbyte	186.464,0 kbyte	[filförteckning]
hppa (inofficiell anpassning)	6.7-2	43.375,2 kbyte	284.863,0 kbyte	[filförteckning]
i386	6.7-2+b2	43.617,9 kbyte	276.773,0 kbyte	[filförteckning]
ia64 (inofficiell anpassning)	6.7-2+b2	100.182,5 kbyte	544.380,0 kbyte	[filförteckning]
m68k (inofficiell anpassning)	6.7-2+b3	26.456,7 kbyte	223.877,0 kbyte	[filförteckning]
mips64el	6.7-2+b3	40.659,1 kbyte	284.934,0 kbyte	[filförteckning]
ppc64 (inofficiell anpassning)	6.7-2+b2	53.871,9 kbyte	302.555,0 kbyte	[filförteckning]
ppc64el	6.7-2+b2	52.388,3 kbyte	293.527,0 kbyte	[filförteckning]
riscv64	6.7-2+b3	39.983,8 kbyte	217.892,0 kbyte	[filförteckning]
s390x	6.7-2+b2	58.425,3 kbyte	302.331,0 kbyte	[filförteckning]
sh4 (inofficiell anpassning)	6.7-2+b3	37.054,8 kbyte	228.489,0 kbyte	[filförteckning]
sparc64 (inofficiell anpassning)	6.7-2+b2	42.046,8 kbyte	296.837,0 kbyte	[filförteckning]
x32 (inofficiell anpassning)	6.7-2+b2	42.318,9 kbyte	260.207,0 kbyte	[filförteckning]