Paketti: quantum-espresso (6.7-2 ja muut)

Links for quantum-espresso

Debian-palvelut:

Imuroi lähdekoodipaketti espresso:

Ylläpitäjät:

External Resources:

Kotisivu [www.quantum-espresso.org]

Samankaltaisia paketteja:

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

Tagit: Role: Program

Muut pakettiin quantum-espresso liittyvät paketit

depends

recommends

suggests

enhances

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

tai libblas.so.3

näennäispaketti, jonka toteuttaa libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.33)

GNU-C-kirjasto: jaetut kirjastot
myös näennäispaketti, jonka toteuttaa libc6-udeb
dep: libfftw3-double3 (>= 3.3.5)

Library for computing Fast Fourier Transforms - Double precision
dep: libgcc-s1 (>= 4.0)

GCC:n apukirjasto
dep: libgfortran5 (>= 10)

Runtime library for GNU Fortran applications
dep: liblapack3

Library of linear algebra routines 3 - shared version

tai liblapack.so.3

näennäispaketti, jonka toteuttaa 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)

Imuroi quantum-espresso

Imurointi kaikille saataville arkkitehtuureille
Arkkitehtuuri	Versio	Paketin koko	Koko asennettuna	Tiedostot
amd64	6.7-2+b1	46,521.6 kt	280,367.0 kt	[tiedostoluettelo]
arm64	6.7-2+b1	35,822.4 kt	236,849.0 kt	[tiedostoluettelo]
armhf	6.7-2+b1	30,930.1 kt	185,422.0 kt	[tiedostoluettelo]
i386	6.7-2+b1	41,818.9 kt	275,413.0 kt	[tiedostoluettelo]
mips64el	6.7-2+b1	39,486.6 kt	282,787.0 kt	[tiedostoluettelo]
mipsel	6.7-2+b1	43,240.4 kt	285,652.0 kt	[tiedostoluettelo]
ppc64el	6.7-2+b1	51,217.2 kt	293,320.0 kt	[tiedostoluettelo]
s390x	6.7-2+b1	41,381.6 kt	280,937.0 kt	[tiedostoluettelo]