dft_managers.qe_manager

Contains the function to run a QuantumEspresso iteration. Needed for CSC calculations.

dft_managers.qe_manager.read_dft_energy(seedname, iter_dmft)

Reads DFT energy from quantum espresso’s out files

1. At the first iteration, the DFT energy is read from the scf file.

2. After the first iteration the band energy computed in the mod_scf calculation is wrong, and needs to be subtracted from the reported total energy. The correct band energy is computed in the nscf calculation.

dft_managers.qe_manager.run(number_cores, qe_file_ext, qe_exec, mpi_profile, seedname)

Starts the VASP child process. Takes care of initializing a clean environment for the child process. This is needed so that VASP does not get confused with all the standard slurm environment variables.

Parameters:

number_cores: int, the number of cores that vasp runs on

qe_file_ext: string, qe executable

qe_exec: string, path to qe executables

mpi_profile: string, name of the cluster so that settings can be tailored to it