How qef/q-e works
Quantum ESPRESSO is a suite of scientific codes for electronic-structure simulation and related materials properties. A researcher selects a calculation and supplies a physical system; the corresponding package computes the documented result. The repository also isolates reusable numerical libraries, including distributed FFTs. Package descriptions come from the README; the supplied excerpts do not expose package runtime call chains, so the graph shows documented capabilities rather than inferred links between packages. Test harnesses and build machinery are omitted.
Main entry points: ColorCalculator.java Spectrum Color Calculator · PW PWscf · CPV Car-Parrinello · NEB PWneb
Components 18
Ground-State Methods
- PWscf
PW - Car-Parrinello
CPV - PWneb
NEB
Response and Spectra
- PHonon
PHonon - TD-DFPT
TDDFPT - Hubbard Parameters
HP - XSpectra
XSpectra - Spectrum Color Calculator
TDDFPT/ColorCalculator/src/ColorCalculator.java - Spectrum Plotting
TDDFPT/ColorCalculator/src/GraphFactory.java
Numerical Libraries
- Distributed FFTs
FFTXlib/src/fftw_sp.h - Dense Diagonalization
LAXlib/laxlib_hi.h - Kohn-Sham Solvers
KS_Solvers/ks_solver_interfaces.h
Other components
- Researcher
Connections 13
- Researcher → PWscf: optimizes ground state
- Researcher → Car-Parrinello: runs molecular dynamics
- Researcher → PWneb: finds reaction pathways
- Researcher → PHonon: computes vibrational properties
- Researcher → TD-DFPT: computes spectra
- Researcher → Hubbard Parameters: calculates Hubbard parameters
- Researcher → XSpectra: computes X-ray absorption
- Researcher → EPW: computes electron-phonon properties
- Researcher → PWCOND: computes ballistic transport
- Researcher → GWL: computes GW properties
- Researcher → QEHeat: computes thermal transport
- Researcher → KCW: computes Koopmans functionals
- Spectrum Color Calculator → Spectrum Plotting: renders spectrum plots
TDDFPT/ColorCalculator/src/ColorCalculator.java