[ Kaynak: espresso ]
Paket: quantum-espresso (6.7-3 ve diğerleri)
quantum-espresso için bağlantılar
Debian Kaynakları:
- Hata Raporları
- Developer Information
- Debian Değişim Günlüğü
- Telif Hakkı Dosyası
- Debian Yama Takipçisi
espresso Kaynak Paketini İndir:
Geliştiriciler:
Dış Kaynaklar:
- Ana Sayfa [www.quantum-espresso.org]
Benzer paketler:
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
quantum-espresso ile İlgili Diğer Paketler
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- ya da libblas.so.3
- sanal paketi sağlayan libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.34) [hppa, i386, m68k, riscv64]
- GNU C Library: Shared libraries
ayrıca şunun tarafından sağlanan bir sanal paket libc6-udeb
- dep: libc6 (>= 2.35) [amd64, x32]
- dep: libc6 (>= 2.38) [armhf, mips64el, ppc64, ppc64el, s390x, sparc64]
- dep: libc6 (>= 2.39) [arm64]
- dep: libc6 (>= 2.40) [sh4]
-
- dep: libc6.1 (>= 2.29) [alpha]
- GNU C Library: Shared libraries
ayrıca şunun tarafından sağlanan bir sanal paket libc6.1-udeb
- dep: libc6.1 (>= 2.37) [ia64]
-
- dep: libfftw3-double3 (>= 3.3.10) [alpha değil]
- Library for computing Fast Fourier Transforms - Double precision
- dep: libfftw3-double3 (>= 3.3.5) [alpha]
-
- dep: libgcc-s1 (>= 4.0) [hppa, i386, ia64, m68k değil]
- GCC support library
- dep: libgcc-s1 (>= 4.2) [ia64]
- dep: libgcc-s1 (>= 7) [i386]
-
- dep: libgcc-s2 (>= 4.2.1) [m68k]
- GCC support library
-
- dep: libgcc-s4 (>= 4.1.1) [hppa]
- GCC support library
-
- dep: libgfortran5 (>= 10)
- Runtime library for GNU Fortran applications
-
- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- ya da liblapack.so.3
- sanal paketi sağlayan libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
-
- dep: libmpich12 [armhf, i386, sh4]
- Shared libraries for MPICH
- dep: libmpich12 (>= 4.2.0) [m68k, x32]
-
- dep: libopenmpi3 (>= 4.0.5) [alpha]
- high performance message passing library -- shared library
-
- dep: libopenmpi3t64 (>= 4.1.6) [hppa, ia64]
- high performance message passing library -- shared library
-
- dep: libopenmpi40 (>= 5.0.6) [amd64, arm64, mips64el, ppc64, ppc64el, riscv64, s390x, sparc64]
- high performance message passing library -- shared library
-
- dep: libscalapack-mpich2.2 (>= 2.2.1) [armhf, i386, m68k, sh4, x32]
- Scalable Linear Algebra Package - Shared libs for MPICH
-
- dep: libscalapack-openmpi2.1 (>= 2.1.0) [alpha]
- Paket mevcut değil
-
- dep: libscalapack-openmpi2.2 (>= 2.2.1) [alpha, armhf, i386, m68k, sh4, x32 değil]
- Scalable Linear Algebra Package - Shared libs for OpenMPI
-
- rec: quantum-espresso-data
- Electronic-Structure and Ab-Initio Molecular Dynamics Suite (Documentation)
quantum-espresso indir
Mimari | Sürüm | Paket Boyutu | Kurulu Boyut | Dosyalar |
---|---|---|---|---|
alpha (resmi olmayan port) | 6.5-2 | 49.079,1 kB | 310.514,0 kB | [dosya listesi] |
amd64 | 6.7-3+b1 | 48.354,4 kB | 281.365,0 kB | [dosya listesi] |
arm64 | 6.7-3+b1 | 37.015,9 kB | 240.228,0 kB | [dosya listesi] |
armhf | 6.7-3 | 31.771,1 kB | 187.728,0 kB | [dosya listesi] |
hppa (resmi olmayan port) | 6.7-2 | 43.375,2 kB | 284.863,0 kB | [dosya listesi] |
i386 | 6.7-3 | 46.740,8 kB | 282.009,0 kB | [dosya listesi] |
ia64 (resmi olmayan port) | 6.7-2+b2 | 100.182,5 kB | 544.380,0 kB | [dosya listesi] |
m68k (resmi olmayan port) | 6.7-2+b4 | 26.469,9 kB | 223.885,0 kB | [dosya listesi] |
mips64el | 6.7-3+b1 | 44.444,3 kB | 287.504,0 kB | [dosya listesi] |
ppc64 (resmi olmayan port) | 6.7-3+b1 | 54.904,1 kB | 308.004,0 kB | [dosya listesi] |
ppc64el | 6.7-3+b1 | 54.477,1 kB | 298.859,0 kB | [dosya listesi] |
riscv64 | 6.7-3+b1 | 40.511,7 kB | 217.928,0 kB | [dosya listesi] |
s390x | 6.7-3+b1 | 60.485,4 kB | 308.688,0 kB | [dosya listesi] |
sh4 (resmi olmayan port) | 6.7-3 | 47.607,6 kB | 255.514,0 kB | [dosya listesi] |
sparc64 (resmi olmayan port) | 6.7-3+b1 | 46.747,8 kB | 301.967,0 kB | [dosya listesi] |
x32 (resmi olmayan port) | 6.7-3 | 42.946,0 kB | 265.558,0 kB | [dosya listesi] |