软件包：quantum-espresso（6.7-2 以及其他的）

[ 源代码： 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

标签: 角色: 程序

其他与 quantum-espresso 有关的软件包

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  或者 libblas.so.3

  本虚包由这些包填实： libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.33)

  GNU C 语言运行库：共享库
  同时作为一个虚包由这些包填实： libc6-udeb

• dep: libfftw3-double3 (>= 3.3.5)

  Library for computing Fast Fourier Transforms - Double precision

• dep: libgcc-s1 (>= 4.0)

  GCC 支持库

• dep: libgfortran5 (>= 10)

  Runtime library for GNU Fortran applications

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  或者 liblapack.so.3

  本虚包由这些包填实： 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)

下载 quantum-espresso

下载可用于所有硬件架构的

硬件架构	版本	软件包大小	安装后大小	文件
amd64	6.7-2+b1	46,521.6 kB	280,367.0 kB	[文件列表]
arm64	6.7-2+b1	35,822.4 kB	236,849.0 kB	[文件列表]
armhf	6.7-2+b1	30,930.1 kB	185,422.0 kB	[文件列表]
i386	6.7-2+b1	41,818.9 kB	275,413.0 kB	[文件列表]
mips64el	6.7-2+b1	39,486.6 kB	282,787.0 kB	[文件列表]
mipsel	6.7-2+b1	43,240.4 kB	285,652.0 kB	[文件列表]
ppc64el	6.7-2+b1	51,217.2 kB	293,320.0 kB	[文件列表]
s390x	6.7-2+b1	41,381.6 kB	280,937.0 kB	[文件列表]