csc_flow

contains the charge self-consistency flow control functions

csc_flow.csc_flow_control(general_params, solver_params, dft_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

advanced_paramsdict

advanced parameters as a dict