[ Quellcode: espresso ]
Paket: quantum-espresso (6.7-2 und andere)
Links für quantum-espresso
Debian-Ressourcen:
Quellcode-Paket espresso herunterladen:
Betreuer:
Externe Ressourcen:
- Homepage [www.quantum-espresso.org]
Ähnliche Pakete:
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 Pakete mit Bezug zu quantum-espresso
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- dep: libblas3
- Grundlegende Unterprogramme für Lineare Algebra, gemeinsame Bibliothek
- oder libblas.so.3
- virtuelles Paket, bereitgestellt durch libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.33)
- GNU-C-Bibliothek: Laufzeitbibliotheken
auch ein virtuelles Paket, bereitgestellt durch libc6-udeb
-
- dep: libfftw3-double3 (>= 3.3.5)
- Bibliothek zur Berechnung Schneller Fourier-Transformationen (doppelte Genauigkeit)
-
- dep: libgcc-s1 (>= 4.0)
- GCC Support-Bibliothek
-
- dep: libgfortran5 (>= 10)
- Laufzeitbibliothek für GNU-Fortran-Anwendungen
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- dep: liblapack3
- Bibliothek von Routinen für Lineare Algebra (3) - gemeinsame Version
- oder liblapack.so.3
- virtuelles Paket, bereitgestellt durch libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libopenmpi3 (>= 4.1.2)
- Leistungsstarke Message-Passing-Bibliothek - Laufzeitbibliotheken
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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)
quantum-espresso herunterladen
| Architektur | Version | Paketgröße | Größe (installiert) | Dateien |
|---|---|---|---|---|
| amd64 | 6.7-2+b1 | 46.521,6 kB | 280.367,0 kB | [Liste der Dateien] |
| arm64 | 6.7-2+b1 | 35.822,4 kB | 236.849,0 kB | [Liste der Dateien] |
| armhf | 6.7-2+b1 | 30.930,1 kB | 185.422,0 kB | [Liste der Dateien] |
| i386 | 6.7-2+b1 | 41.818,9 kB | 275.413,0 kB | [Liste der Dateien] |
| mips64el | 6.7-2+b1 | 39.486,6 kB | 282.787,0 kB | [Liste der Dateien] |
| mipsel | 6.7-2+b1 | 43.240,4 kB | 285.652,0 kB | [Liste der Dateien] |
| ppc64el | 6.7-2+b1 | 51.217,2 kB | 293.320,0 kB | [Liste der Dateien] |
| s390x | 6.7-2+b1 | 41.381,6 kB | 280.937,0 kB | [Liste der Dateien] |