triqs_dftkit.wien2k.driver.Driver

class triqs_dftkit.wien2k.driver.Driver(seedname, wienroot=None, dmftproj_exe='dmftproj', max_scf_iter=100, ecut=0.0001, ccut=0.0001, verbosity=1)[source]

Driver orchestrating the WIEN2k program chain for CSC DFT+DMFT.

Satisfies modest’s DftDriver contract: it exposes seedname, run_initial_stage and run_update_stage, and leaves <seedname>.h5 fully re-converted before either hook returns.

Attributes

seedname	(str) WIEN2k case name. All WIEN2k files are `<seedname>.<ext>` and the archive modest reads is `<seedname>.h5`.
wienroot	(str) WIEN2k installation directory; `<wienroot>/x` launches every program.
dmftproj_exe	(str) The dmftproj executable. Looked up on $PATH by default, matching how run_lapw invokes it.
max_scf_iter	(int) Iteration cap for the initial SCF loop.
ecut, ccut	(float) Energy (Ry) and charge convergence limits, as run_lapw’s -ec and -cc.
verbosity	(int) 0 – warnings only; 1 – also per-cycle convergence and restart messages (default); 2 – also one line per WIEN2k program launched. Output is written on the master rank only. Settable at any time as an attribute.

Methods

`read_dft_energy`()	Total energy in eV, from the last :ENE line in case.scf.
`run_dft_only`([n_iter, force_scf])	Run the DFT SCF cycle and stop: no projectors, no dmftproj, no HDF5.
`run_initial_stage`([force_scf])	Converge the DFT SCF cycle, then build projectors and convert to HDF5.
`run_update_stage`(N_k, Eint_m_dc[, mu, beta])	Apply the DMFT charge density correction and reconverge one cycle.
`scf_converged`()	Whether the SCF history in case.scf already meets the ecut/ccut criteria.

Notes

wienroot and dmftproj_exe are the only coupling to WIEN2k, so a fake WIEN2k can be substituted for testing by pointing them elsewhere.