Пакет: quantum-espresso (6.7-3 и другие)

[ Источник: 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

Теги: Роль: Программа

Другие пакеты, относящиеся к quantum-espresso

• dep: libblas3

  реализация алгоритмов линейной алгебры — библиотека

  или libblas.so.3

  виртуальный пакет, предоставляемый libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.39)

  библиотека GNU C: динамически подключаемые библиотеки
  также виртуальный пакет, предоставляемый libc6-udeb

• dep: libfftw3-double3 (>= 3.3.10)

  библиотека вычисления быстрого преобразования Фурье — двойная точность

• dep: libgcc-s1 (>= 4.0)

  вспомогательная библиотека GCC

• dep: libgfortran5 (>= 10)

  Runtime library for GNU Fortran applications

• dep: liblapack3

  библиотека подпрограмм линейной алгебры вер. 3 — динамическая версия

  или liblapack.so.3

  виртуальный пакет, предоставляемый libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libopenmpi40 (>= 5.0.6)

  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)

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Архитектура	Версия	Размер пакета	В установленном виде	Файлы
arm64	6.7-3+b1	37 015,9 Кб	240 228,0 Кб	[список файлов]