Balík: quantum-espresso (6.7-2 a iné) [debports]

[ Zdroj:  ]

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

Ostatné balíky súvisiace s balíkom quantum-espresso

• dep: libblas3

  referenčné implementácie základnej lineárnej algebry - zdieľaná knižnica

  alebo libblas.so.3

  virtuálny balík poskytovaný balíkom libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6.1 (>= 2.37)

  knižnica GNU C - zdieľané knižnice
  tiež virtuálny balík poskytovaný balíkom libc6.1-udeb

• dep: libfftw3-double3 (>= 3.3.10)

  knižnica na výpočet rýchlych fourierovych transformácií - dvojitá presnosť

• dep: libgcc-s1 (>= 4.2)

  podporná knižnica GCC

• dep: libgfortran5 (>= 10)

  zdieľaná knižnica pre aplikácie GNU Fortran

• dep: liblapack3

  knižnica rutín lineárnej algebry, verzia 3 - zdieľaná knižnica

  alebo liblapack.so.3

  virtuálny balík poskytovaný balíkom libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libopenmpi3t64 (>= 4.1.6)

  knižnica na vyskokovýkonné odovzdávanie správ - zdieľaná knižnica

• 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)

Stiahnuť quantum-espresso

Stiahnuť pre všetky dostupné architektúry

Architektúra	Verzia	Veľkosť balíka	Nainštalovaná veľkosť	Súbory
ia64 (neoficiálny port)	6.7-2+b2	100,182.5 kB	544,380.0 kB	[zoznam súborov]