[ Bron: espresso ]
Pakket: quantum-espresso (6.7-2 en anderen)
Verwijzigingen voor quantum-espresso
Debian bronnen:
Het bronpakket espresso downloaden:
Beheerders:
Externe bronnen:
- Homepage [www.quantum-espresso.org]
Vergelijkbare pakketten:
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
Andere aan quantum-espresso gerelateerde pakketten
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- of libblas.so.3
- virtueel pakket geboden door libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
-
- dep: libc6 (>= 2.34) [niet amd64]
- GNU C Bibliotheek: Gedeelde bibliotheken
Ook een virtueel pakket geboden door: libc6-udeb
- dep: libc6 (>= 2.35) [amd64]
-
- dep: libfftw3-double3 (>= 3.3.10)
- Library for computing Fast Fourier Transforms - Double precision
-
- dep: libgcc-s1 (>= 4.0)
- GCC support bibliotheek
-
- dep: libgfortran5 (>= 10)
- Runtime library for GNU Fortran applications
-
- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- of liblapack.so.3
- virtueel pakket geboden door 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)
quantum-espresso downloaden
Platform | Versie | Pakketgrootte | Geïnstalleerde grootte | Bestanden |
---|---|---|---|---|
amd64 | 6.7-2+b2 | 46.407,0 kB | 276.119,0 kB | [overzicht] |
arm64 | 6.7-2+b2 | 36.378,7 kB | 240.083,0 kB | [overzicht] |
armhf | 6.7-2+b3 | 31.605,1 kB | 186.464,0 kB | [overzicht] |
i386 | 6.7-2+b2 | 43.617,9 kB | 276.773,0 kB | [overzicht] |
mips64el | 6.7-2+b3 | 40.659,1 kB | 284.934,0 kB | [overzicht] |
ppc64el | 6.7-2+b2 | 52.388,3 kB | 293.527,0 kB | [overzicht] |
s390x | 6.7-2+b2 | 58.425,3 kB | 302.331,0 kB | [overzicht] |