Package: quantum-espresso (6.3-4)

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

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or libblas.so.3

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dep: libfftw3-double3 (>= 3.3.5)

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dep: libgcc1 (>= 1:4.0)

GCC support library
dep: libgfortran5 (>= 8)

Runtime library for GNU Fortran applications
dep: liblapack3

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or liblapack.so.3

virtual package provided by libatlas3-base, liblapack3, libopenblas-base
dep: libopenmpi3

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dep: libscalapack-openmpi2.0

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rec: quantum-espresso-data

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

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Architecture	Package Size	Installed Size	Files
arm64	33,382.8 kB	233,195.0 kB	[list of files]