套件：quantum-espresso（6.7-2 以及其他的）

[ 原始碼： 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

標籤: 角色: 程式

其他與 quantum-espresso 有關的套件

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  或者 libblas.so.3

  本虛擬套件由這些套件填實： libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.33) [x32]

  GNU C 函式庫：共用函式庫
  同時作為一個虛擬套件由這些套件填實： libc6-udeb

  dep: libc6 (>= 2.34) [除 alpha, amd64, ia64, sh4, x32]

  dep: libc6 (>= 2.35) [amd64]

  dep: libc6 (>= 2.37) [sh4]

• dep: libc6.1 (>= 2.29) [alpha]

  GNU C 函式庫：共用函式庫
  同時作為一個虛擬套件由這些套件填實： 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) [除 alpha, x32]

  Library for computing Fast Fourier Transforms - Double precision

  dep: libfftw3-double3 (>= 3.3.5) [alpha, x32]

• dep: libgcc-s1 (>= 4.0) [除 hppa, ia64, m68k]

  GCC 支援函式庫

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

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC 支援函式庫

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  GCC 支援函式庫

• 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

  或者 liblapack.so.3

  本虛擬套件由這些套件填實： libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libopenmpi3 (>= 4.0.5) [alpha]

  high performance message passing library -- shared library

  dep: libopenmpi3 (>= 4.1.2) [x32]

• dep: libopenmpi3t64 (>= 4.1.6) [除 alpha, x32]

  high performance message passing library -- shared library

• dep: libscalapack-openmpi2.1 (>= 2.1.0) [alpha]

  套件暫時不可用

• dep: libscalapack-openmpi2.2 (>= 2.2.1) [除 alpha]

  Scalable Linear Algebra Package - Shared libs for OpenMPI

• dep: zlib1g (>= 1:1.1.4) [sparc64]

  壓縮函式庫 - 跑程式時用(runtime)

• rec: quantum-espresso-data

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

下載 quantum-espresso

下載可用於所有硬體架構的

硬體架構	版本	套件大小	安裝後大小	檔案
alpha （非官方移植版）	6.5-2	49，079。1 kB	310，514。0 kB	[檔案列表]
amd64	6.7-2+b2	46，407。0 kB	276，119。0 kB	[檔案列表]
arm64	6.7-2+b2	36，378。7 kB	240，083。0 kB	[檔案列表]
armhf	6.7-2+b3	31，605。1 kB	186，464。0 kB	[檔案列表]
hppa （非官方移植版）	6.7-2	43，375。2 kB	284，863。0 kB	[檔案列表]
i386	6.7-2+b2	43，617。9 kB	276，773。0 kB	[檔案列表]
ia64 （非官方移植版）	6.7-2+b2	100，182。5 kB	544，380。0 kB	[檔案列表]
m68k （非官方移植版）	6.7-2+b3	26，456。7 kB	223，877。0 kB	[檔案列表]
mips64el	6.7-2+b3	40，659。1 kB	284，934。0 kB	[檔案列表]
ppc64 （非官方移植版）	6.7-2+b2	53，871。9 kB	302，555。0 kB	[檔案列表]
ppc64el	6.7-2+b2	52，388。3 kB	293，527。0 kB	[檔案列表]
riscv64	6.7-2+b3	39，983。8 kB	217，892。0 kB	[檔案列表]
s390x	6.7-2+b2	58，425。3 kB	302，331。0 kB	[檔案列表]
sh4 （非官方移植版）	6.7-2+b3	37，054。8 kB	228，489。0 kB	[檔案列表]
sparc64 （非官方移植版）	6.7-2+b2	42，046。8 kB	296，837。0 kB	[檔案列表]
x32 （非官方移植版）	6.7-2+b1	41，248。4 kB	261，614。0 kB	[檔案列表]