Пакет: quantum-espresso (6.7-2 и други)

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, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.33)

GNU C Library: Shared libraries
също и виртуален пакет, предлаган от libc6-udeb
dep: libfftw3-double3 (>= 3.3.5)

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

GCC support library
dep: libgfortran5 (>= 10)

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, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libopenmpi3 (>= 4.1.2)

high performance message passing library -- shared library
dep: libscalapack-openmpi2.2 (>= 2.2.1)

Scalable Linear Algebra Package - Shared libs for OpenMPI

rec: quantum-espresso-data

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

Изтегляне на quantum-espresso

Изтегляне за всички налични архитектури
Архитектура	Версия	Големина на пакета	Големина след инсталиране	Файлове
amd64	6.7-2+b1	46 521,6 кБ	280 367,0 кБ	[списък на файловете]
arm64	6.7-2+b1	35 822,4 кБ	236 849,0 кБ	[списък на файловете]
armhf	6.7-2+b1	30 930,1 кБ	185 422,0 кБ	[списък на файловете]
i386	6.7-2+b1	41 818,9 кБ	275 413,0 кБ	[списък на файловете]
mips64el	6.7-2+b1	39 486,6 кБ	282 787,0 кБ	[списък на файловете]
mipsel	6.7-2+b1	43 240,4 кБ	285 652,0 кБ	[списък на файловете]
ppc64el	6.7-2+b1	51 217,2 кБ	293 320,0 кБ	[списък на файловете]
s390x	6.7-2+b1	41 381,6 кБ	280 937,0 кБ	[списък на файловете]