Пакунок: quantum-espresso (6.7-3 and others)

Links for quantum-espresso

Debian Resources:

Download Source Package espresso:

Maintainers:

Debichem Team (QA Page, Mail Archive)
Michael Banck (QA Page)

External Resources:

Homepage [www.quantum-espresso.org]

Similar packages:

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

Tags: Role: Program

Інші пакунки пов'язані з quantum-espresso

depends

recommends

suggests

enhances

dep: libblas3

Реалізації основних підпрограм лінійної алгебри (колективна бібліотека)

or libblas.so.3

virtual package provided by libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.34) [i386, riscv64]

Бібліотека GNU C: спільні бібліотеки
also a virtual package provided by libc6-udeb

dep: libc6 (>= 2.35) [amd64]

dep: libc6 (>= 2.38) [armhf, mips64el, ppc64el, s390x]

dep: libc6 (>= 2.39) [arm64]
dep: libfftw3-double3 (>= 3.3.10)

Library for computing Fast Fourier Transforms - Double precision
dep: libgcc-s1 (>= 4.0) [not i386]

Допоміжна бібліотека GCC

dep: libgcc-s1 (>= 7) [i386]
dep: libgfortran5 (>= 10)

Виконавча бібліотека для застосунків GNU Fortran
dep: liblapack3

Бібліотека підпрограм лінійної алгебри вер. 3 — колективна версія

or liblapack.so.3

virtual package provided by liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libmpich12 [armhf, i386]

Shared libraries for MPICH
dep: libopenmpi40 (>= 5.0.6) [not armhf, i386]

high performance message passing library -- shared library
dep: libscalapack-mpich2.2 (>= 2.2.1) [armhf, i386]

Scalable Linear Algebra Package - Shared libs for MPICH
dep: libscalapack-openmpi2.2 (>= 2.2.1) [not armhf, i386]

Scalable Linear Algebra Package - Shared libs for OpenMPI

rec: quantum-espresso-data

Electronic-Structure and Ab-Initio Molecular Dynamics Suite (Documentation)

Завантажити quantum-espresso

Завантаження для всіх доступних архітектур
Архітектура	Версія	Розмір пакунка	Розмір після встановлення	Файли
amd64	6.7-3+b1	48,354.4 kB	281,365.0 kB	[список файлів]
arm64	6.7-3+b1	37,015.9 kB	240,228.0 kB	[список файлів]
armhf	6.7-3	31,771.1 kB	187,728.0 kB	[список файлів]
i386	6.7-3	46,740.8 kB	282,009.0 kB	[список файлів]
mips64el	6.7-3+b1	44,444.3 kB	287,504.0 kB	[список файлів]
ppc64el	6.7-3+b1	54,477.1 kB	298,859.0 kB	[список файлів]
riscv64	6.7-3+b1	40,511.7 kB	217,928.0 kB	[список файлів]
s390x	6.7-3+b1	60,485.4 kB	308,688.0 kB	[список файлів]