triqs_dftkit.qe.driver.Driver

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

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:

seednamestr

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

mpi_handlerMPIHandler

MPI configuration handler for parallel execution.

Methods

__init__(seedname, mpi_handler)	Initialize the Quantum ESPRESSO driver.
band_energy_and_write_charge_update(N_k)
read_dft_energy()
run_initial_stage(**kwargs)
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_update_stage(N_k, Eint_m_dc, **kwargs)
run_wannier90()	Run the Wannier90 wannierization.
run_wannier90_pp()	Run Wannier90 preprocessing step.