triqs_dftkit.qe.driver.Driver

class triqs_dftkit.qe.driver.Driver(seedname: str, mpi_handler: MPIHandler)[source]

Driver for orchestrating Quantum ESPRESSO and Wannier90 calculations.

This class automates the execution of a typical DFT workflow consisting of: 1. Self-consistent field (SCF) calculations 2. Non-self-consistent field (NSCF) calculations 3. Wannier90 preprocessing and execution 4. pw2wannier90 interface for projections

The driver is designed to work within DMFT self-consistency loops where DFT calculations may need to be updated with charge density modifications.

Attributes

seedname

(str) Base name for all input/output files (e.g., “system” for “system.scf.in”).

mpi_handler

(MPIHandler) MPI configuration handler for parallel execution.

Methods

run_mod_scf()

Run a modified SCF calculation with updated charge density.

run_nscf()

Run a non-self-consistent field (NSCF) calculation.

run_pw2wannier90()

Run the pw2wannier90 interface.

run_scf()

Run a self-consistent field (SCF) calculation.

run_wannier90()

Run the Wannier90 wannierization.

run_wannier90_pp()

Run Wannier90 preprocessing step.

band_energy_and_write_charge_update

read_dft_energy

run_initial_stage

run_update_stage