quemb.molbe.mbe.BE.__init__

BE.__init__(mf, fobj, eri_file='eri_file.h5', lo_method='lowdin', pop_method=None, compute_hf=True, restart=False, restart_file='storebe.pk', nproc=1, ompnum=4, scratch_dir=None, integral_direct_DF=False, auxbasis=None)

Constructor for BE object.

Parameters:

  • mf (SCF) – PySCF mean-field object.

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

  • eri_file (str | PathLike) – Path to the file storing two-electron integrals.

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

  • pop_method (str | None) – Method for calculating orbital population, by default ‘meta-lowdin’ See pyscf.lo for more details and options

  • 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, threaded parallel computation is invoked.

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

  • scratch_dir (WorkDir | None) – Scratch directory.

  • integral_direct_DF (bool) – If mf._eri is None (i.e. ERIs are not saved in memory using incore_anyway), this flag is used to determine if the ERIs are computed integral-directly using density fitting; by default False.

  • auxbasis (str | None) – Auxiliary basis for density fitting, by default None (uses default auxiliary basis defined in PySCF).