quemb.kbe.mf_interfaces.main.get_mf

quemb.kbe.mf_interfaces.main.get_mf(cell, kpts, *, work_dir=None, backend='pyscf', additional_args=None)

Compute the mean-field (SCF) object for a given molecule using the selected backend.

Supports PySCF as the SCF backend.

Parameters:

  • cell (Cell) – The cell to perform the SCF calculation on.

  • work_dir (WorkDir | None) – Working directory for external backend calculations (e.g., ORCA). If None, a directory is created based on the environment.

  • backend (Literal['pyscf']) – The SCF backend to use: “pyscf”

Return type:

KRHF

Returns:

The resulting mean-field (KRHF) object from the selected backend.