triqs_dftkit.vasp.driver.Driver

class triqs_dftkit.vasp.driver.Driver(seedname: str, plo_cfg: str, mpi_handler: MPIHandler, vasp_command: str = 'vasp_std')

Driver for orchestrating VASP DFT calculations with PLO projectors.

VASP is started once as a persistent forked process and communicates with the Python driver via a lock file mechanism: - VASP creates vasp.lock when starting, deletes it when SCF is done - Python creates vasp.lock to signal VASP to resume with updated charge - VASP reads the charge correction, does another SCF step, deletes lock

Attributes

seedname	(str) Base name for HDF5 files.
plo_cfg	(str) Path to the PLO configuration file.
vasp_command	(str) VASP executable name (e.g., “vasp_std”).
mpi_handler	(MPIHandler) MPI configuration handler.

Methods

band_energy_and_write_charge_update(N_k)	Compute band energy correction and write charge density update to HDF5.
kill()	Terminate the VASP process cleanly.
read_dft_energy()	Read DFT total energy from VASP output.
run_initial_stage(**kwargs)	Start VASP, run initial SCF, and convert output to HDF5.
run_update_stage(N_k, Eint_m_dc, **kwargs)	Run a single VASP charge-update SCF step and reconvert.