[ Zdroj: espresso ]
Balík: quantum-espresso (6.7-2 a iné)
Odkazy pre quantum-espresso
Zdroje Debian:
Stiahnuť zdrojový balík espresso:
Správcovia:
Externé zdroje:
- Domovská stránka [www.quantum-espresso.org]
Podobné balíky:
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
Ostatné balíky súvisiace s balíkom quantum-espresso
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- dep: libblas3
- referenčné implementácie základnej lineárnej algebry - zdieľaná knižnica
- alebo libblas.so.3
- virtuálny balík poskytovaný balíkom libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.33)
- knižnica GNU C - zdieľané knižnice
tiež virtuálny balík poskytovaný balíkom libc6-udeb
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- dep: libfftw3-double3 (>= 3.3.5)
- knižnica na výpočet rýchlych fourierovych transformácií - dvojitá presnosť
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- dep: libgcc-s1 (>= 4.0)
- podporná knižnica GCC
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- dep: libgfortran5 (>= 10)
- zdieľaná knižnica pre aplikácie GNU Fortran
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- dep: liblapack3
- knižnica rutín lineárnej algebry, verzia 3 - zdieľaná knižnica
- alebo liblapack.so.3
- virtuálny balík poskytovaný balíkom libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libopenmpi3 (>= 4.1.2)
- knižnica na vyskokovýkonné odovzdávanie správ - zdieľaná knižnica
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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)
Stiahnuť quantum-espresso
| Architektúra | Verzia | Veľkosť balíka | Nainštalovaná veľkosť | Súbory |
|---|---|---|---|---|
| mips64el | 6.7-2+b1 | 39,486.6 kB | 282,787.0 kB | [zoznam súborov] |