csc_flow

contains the charge self-consistency flow control functions

csc_flow._full_vasp_run(general_params, dft_params, initial_run, n_iter_dft=1, sum_k=None)

Performs a complete DFT cycle in Vasp and the correct converter. If initial_run, Vasp is starting and performing a normal scf calculation followed by a converter run. Otherwise, it performs n_iter_dft runs of DFT, generating the projectors with the converter, and recalculating the charge density correction with the new projectors.

Parameters:

general_paramsdict

general parameters as a dict

dft_paramsdict

dft parameters as a dict

initial_runbool

True when VASP is called for the first time. initial_run = True requires n_iter_dft = 1.

n_iter_dftint, optional

Number of DFT iterations to perform. The default is 1.

sum_kSumkDFT, optional

The SumkDFT object required to recalculate the charge-density correction if n_iter_dft > 1. The default is None.

Returns:

vasp_process_idint

The process ID of the forked VASP process.

irred_indicesnp.array

Integer indices of kpts in the irreducible Brillouin zone. Only needed for Wannier projectors, which are normally run with symmetries.

csc_flow._store_dft_eigvals(path_to_h5, iteration, projector_type)

save the eigenvalues from LOCPROJ/wannier90 file to h5 archive

csc_flow.csc_flow_control(general_params, solver_params, dft_params, gw_params, advanced_params)

Function to run the csc cycle. It writes and removes the vasp.lock file to start and stop Vasp, run the converter, run the dmft cycle and abort the job if all iterations are finished.

Parameters:

general_paramsdict

general parameters as a dict

solver_paramsdict

solver parameters as a dict

dft_paramsdict

dft parameters as a dict

gw_paramsdict

gw parameters as a dict

advanced_paramsdict

advanced parameters as a dict