Пакет: quantum-espresso (6.3-4)

Връзки за quantum-espresso

Ресурси за Debian:

Изтегляне на пакет-източник espresso.

Отговорници:

Външни препратки:

Начална страница [www.quantum-espresso.org]

Подобни пакети:

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

Етикети: Role: Program

Други пакети, свързани с quantum-espresso

зависимости

препоръчани

предложени

enhances

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

или libblas.so.3

виртуален пакет, предлаган от libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base
dep: libc6 (>= 2.27)

GNU C Library: Shared libraries
също и виртуален пакет, предлаган от libc6-udeb
dep: libelpa4 (>= 2016.05.001)

Eigenvalue SoLvers for Petaflop-Applications
dep: libfftw3-double3 (>= 3.3.5)

Library for computing Fast Fourier Transforms - Double precision
dep: libgcc1 (>= 1:4.0)

GCC support library
dep: libgfortran5 (>= 8)

Runtime library for GNU Fortran applications
dep: liblapack3

Library of linear algebra routines 3 - shared version

или liblapack.so.3

виртуален пакет, предлаган от libatlas3-base, liblapack3, libopenblas-base
dep: libopenmpi3

high performance message passing library -- shared library
dep: libquadmath0 (>= 4.6) [amd64, i386]

GCC Quad-Precision Math Library
dep: libscalapack-openmpi2.0

Scalable Linear Algebra Package - Shared libs for OpenMPI

rec: quantum-espresso-data

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

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Архитектура	Големина на пакета	Големина след инсталиране	Файлове
amd64	42 636,2 кБ	277 876,0 кБ	[списък на файловете]
arm64	33 382,8 кБ	233 195,0 кБ	[списък на файловете]
armhf	28 045,3 кБ	180 721,0 кБ	[списък на файловете]
i386	40 044,9 кБ	279 537,0 кБ	[списък на файловете]