quemb.kbe.pbe.BE.__init__

BE.__init__(mf, fobj, eri_file='eri_file.h5', lo_method='lowdin', compute_hf=True, restart=False, restart_file='storebe.pk', nproc=1, ompnum=4, iao_val_core=True, exxdiv='ewald', kpts=None, cderi=None, iao_wannier=False, scratch_dir=None)

Constructor for BE object.

Parameters:

  • mf (KRHF) – PySCF periodic mean-field object.

  • fobj (fragpart) – Fragment object containing sites, centers, edges, and indices.

  • kpts (list[list[float]] | None) – k-points in the reciprocal space for periodic computation

  • eri_file (str | PathLike) – Path to the file storing two-electron integrals, by default ‘eri_file.h5’.

  • lo_method (str) – Method for orbital localization, by default ‘lowdin’.

  • iao_wannier (bool) – Whether to perform Wannier localization on the IAO space, by default False.

  • compute_hf (bool) – Whether to compute Hartree-Fock energy, by default True.

  • restart (bool) – Whether to restart from a previous calculation, by default False.

  • restart_file (str | PathLike) – Path to the file storing restart information, by default ‘storebe.pk’.

  • nproc (int) – Number of processors for parallel calculations, by default 1. If set to >1, multi-threaded parallel computation is invoked.

  • ompnum (int) – Number of OpenMP threads, by default 4.

  • scratch_dir (WorkDir | None) – Scratch directory.