eLxr packages [ bianca ]
[ ソース: espresso ]
パッケージ: quantum-espresso (6.7-3 など)
quantum-espresso に関するリンク
espresso ソースパッケージをダウンロード:
メンテナ:
外部の資源:
- ホームページ [www.quantum-espresso.org]
類似のパッケージ:
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
その他の quantum-espresso 関連パッケージ
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- または libblas.so.3
- 以下のパッケージによって提供される仮想パッケージです: libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.35)
- GNU C Library: Shared libraries
以下のパッケージによって提供される仮想パッケージでもあります: libc6-udeb
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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)
- GCC support library
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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
- または liblapack.so.3
- 以下のパッケージによって提供される仮想パッケージです: liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libopenmpi40 (>= 5.0.6)
- 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)
以下のパッケージによって提供される仮想パッケージでもあります: quantum-espresso-data-sssp