dft_managers.qe_manager
Contains the function to run a QuantumEspresso iteration. Needed for CSC calculations.
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dft_managers.qe_manager.
read_dft_energy
(seedname, iter_dmft)[source] Reads DFT energy from quantum espresso’s out files
- At the first iteration, the DFT energy is read from the scf file.
- 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.
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dft_managers.qe_manager.
run
(number_cores, qe_file_ext, qe_exec, mpi_profile, seedname)[source] 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