Paket: quantum-espresso (6.7-2 och andra) [debports]

Länkar för quantum-espresso

Debianresurser:

Felrapporter

Hämta källkodspaketet :

Hittades ej

Ansvariga:

Externa resurser:

Hemsida [www.quantum-espresso.org]

Liknande paket:

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

Andra paket besläktade med quantum-espresso

beror

rekommenderar

föreslår

enhances

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

eller libblas.so.3

virtuellt paket som tillhandahålls av libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.34)

GNU C-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av libc6-udeb
dep: libfftw3-double3 (>= 3.3.10)

Library for computing Fast Fourier Transforms - Double precision
dep: libgcc-s2 (>= 4.2.1)

GCC stödbibliotek
dep: libgfortran5 (>= 10)

Runtime library for GNU Fortran applications
dep: liblapack3

Library of linear algebra routines 3 - shared version

eller liblapack.so.3

virtuellt paket som tillhandahålls av libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libopenmpi3t64 (>= 4.1.6)

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)

Hämta quantum-espresso

Hämtningar för alla tillgängliga arkitekturer
Arkitektur	Version	Paketstorlek	Installerad storlek	Filer
m68k (inofficiell anpassning)	6.7-2+b3	26.456,7 kbyte	223.877,0 kbyte	[filförteckning]