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)

  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: libfftw3-double3 (>= 3.3.5)

  Library for computing Fast Fourier Transforms - Double precision

• dep: libgcc-s1 (>= 4.0)

  GCC 支援函式庫

• dep: libgfortran5 (>= 10)

  Runtime library for GNU Fortran applications

• 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 (>= 4.1.2)

  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)

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
amd64	6.7-2+b1	46，521。6 kB	280，367。0 kB	[檔案列表]
arm64	6.7-2+b1	35，822。4 kB	236，849。0 kB	[檔案列表]
armhf	6.7-2+b1	30，930。1 kB	185，422。0 kB	[檔案列表]
i386	6.7-2+b1	41，818。9 kB	275，413。0 kB	[檔案列表]
mips64el	6.7-2+b1	39，486。6 kB	282，787。0 kB	[檔案列表]
mipsel	6.7-2+b1	43，240。4 kB	285，652。0 kB	[檔案列表]
ppc64el	6.7-2+b1	51，217。2 kB	293，320。0 kB	[檔案列表]
s390x	6.7-2+b1	41，381。6 kB	280，937。0 kB	[檔案列表]