How skalhoef/grit works
GRIT is an MPI-parallel Fortran research application that consumes precomputed electronic, phononic, and electron–phonon data and computes finite-temperature thermodynamic properties. The documented workflow runs from upstream Quantum ESPRESSO/Wannier90/EPW data through GRIT’s task orchestration to text results and optional binary caches. Source excerpts were unavailable, so internal relationships are limited to capabilities and responsibilities stated in the README.
Main entry points: grit.f90 Task orchestration · modmain.f90 Configuration and paths · utils.f90 Numerics and data I/O
Components 17
Upstream data
- Quantum ESPRESSO
- Wannier90
- EPW
- WannierTools
- Fine-grid datasets
GRIT runtime
- Task orchestration
grit.f90 - Configuration and paths
modmain.f90 - Numerics and data I/O
utils.f90 - MPI distribution
utils.f90
Physics tasks
- State counting
utils.f90 - Chemical potential
utils.f90 - Green-function spectra
utils.f90 - Specific heat
utils.f90 - Grid refinement
modmain.f90
Results and caches
- Text results
- Binary caches
Other components
- Researcher
Connections 18
- Quantum ESPRESSO → Wannier90: provides input
- Wannier90 → EPW: provides input
- Quantum ESPRESSO → Fine-grid datasets: exports Fermi energy and phonons
- EPW → Fine-grid datasets: exports energies and couplings
- WannierTools → Fine-grid datasets: exports energies
- Researcher → Configuration and paths: sets modes and paths
- Configuration and paths → Task orchestration: configures tasks
- Task orchestration → Numerics and data I/O: orchestrates calculations
- Task orchestration → MPI distribution: distributes work
- Fine-grid datasets → Numerics and data I/O: loads datasets
- MPI distribution → Numerics and data I/O: loads local slices
- Task orchestration → State counting: runs task
- Task orchestration → Chemical potential: runs task
- Task orchestration → Green-function spectra: runs task
- Task orchestration → Specific heat: runs task
- Configuration and paths → Grid refinement: enables refinement
- Task orchestration → Text results: writes results
- Task orchestration → Binary caches: creates optional caches