[ Pakiet źródłowy: espresso ]
Pakiet: quantum-espresso (6.7-2 i inne)
Odnośniki dla quantum-espresso
Zasoby systemu Debian:
- Raporty o błędach
- Developer Information
- Dziennik zmian w systemie Debian
- Informacje nt. praw autorskich
- Śledzenie łatek systemu Debian
Pobieranie pakietu źródłowego espresso:
Opiekunowie:
Zasoby zewnętrzne:
- Strona internetowa [www.quantum-espresso.org]
Podobne pakiety:
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
Inne pakiety związane z quantum-espresso
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- dep: libblas3
- Implementacje Basic Linear Algebra Reference, biblioteka współdzielona
- lub libblas.so.3
- pakiet wirtualny udostępniany przez libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.34) [nie amd64]
- Biblioteka GNU C: biblioteki współdzielone
również pakiet wirtualny udostępniany przez libc6-udeb
- dep: libc6 (>= 2.35) [amd64]
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- dep: libfftw3-double3 (>= 3.3.10)
- Library for computing Fast Fourier Transforms - Double precision
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- dep: libgcc-s1 (>= 4.0)
- Biblioteka wspomagająca GCC
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- dep: libgfortran5 (>= 10)
- Runtime library for GNU Fortran applications
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- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- lub liblapack.so.3
- pakiet wirtualny udostępniany przez liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libopenmpi3t64 (>= 4.1.6)
- high performance message passing library -- shared library
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- dep: libscalapack-openmpi2.2 (>= 2.2.1)
- Scalable Linear Algebra Package - Shared libs for OpenMPI
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- rec: quantum-espresso-data
- Electronic-Structure and Ab-Initio Molecular Dynamics Suite (Documentation)
Pobieranie quantum-espresso
Architektura | Wersja | Rozmiar pakietu | Rozmiar po instalacji | Pliki |
---|---|---|---|---|
amd64 | 6.7-2+b2 | 46 407,0 KiB | 276 119,0 KiB | [lista plików] |
arm64 | 6.7-2+b2 | 36 378,7 KiB | 240 083,0 KiB | [lista plików] |
armhf | 6.7-2+b3 | 31 605,1 KiB | 186 464,0 KiB | [lista plików] |
i386 | 6.7-2+b2 | 43 617,9 KiB | 276 773,0 KiB | [lista plików] |
mips64el | 6.7-2+b3 | 40 659,1 KiB | 284 934,0 KiB | [lista plików] |
ppc64el | 6.7-2+b2 | 52 388,3 KiB | 293 527,0 KiB | [lista plików] |
s390x | 6.7-2+b2 | 58 425,3 KiB | 302 331,0 KiB | [lista plików] |