quantum-espresso

Electronic-Structure and Ab-Initio Molecular Dynamics Suite

Command lineScience

Install

Not tested on a device yet. What that means

Commands in the package

alpha2f.x
average.x
bands.x
bse_main.x
cell2ibrav.x
cp.x
cppp.x
dos.x
dvscf_q2r.x
dynmat.x
epa.x
epsilon.x
epw.x
ev.x
fermi_proj.x
fermi_velocity.x
fqha.x
fs.x
gww.x
gww_fit.x
head.x
hp.x
ibrav2cell.x
initial_state.x
kpoints.x
lambda.x
ld1.x
manycp.x
matdyn.x
molecularnexafs.x
molecularpdos.x
neb.x
open_grid.x
path_interpolation.x
pawplot.x
ph.x
phcg.x
plan_avg.x
plotband.x
plotproj.x

And 34 more.

About quantum-espresso

From Debian's package description

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

From Debian's description of the quantum-espresso package, under that package's license.

Dependencies

Depends on

libblas3orlibblas.so.3
libc6
libfftw3-double3
libgcc-s1
libgfortran5
liblapack3orliblapack.so.3
libopenmpi40
libscalapack-openmpi2.2

Recommends

quantum-espresso-data

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Sources and licenses

Name: the Debian package name.
Summary: Debian's short description of the quantum-espresso package, under that package's license.
Description: Debian's description of the quantum-espresso package, under that package's license.
Versions and sizes: Debian's archive for ARM64, as on packages.debian.org.
Popularity: Debian Popularity Contest counts.