quemb.molbe.mbe.BEArgs

class quemb.molbe.mbe.BEArgs(n_BE=2, frag_type='chemgen', frozen_core=False, additional_args=None, lo_method='lowdin', int_transform='in-core', auxbasis=None, initialize_fragment_idx=None, solver='CCSD', use_cumulant=True, nproc=1, ompnum=4, optimize=True, only_chem=False, method='QN', conv_tol=1e-06, relax_density=False, jac_solver='HF', max_iter=500, trust_region=False, step_size=1e-06)

Container for BE fragmentation, solver and optimization settings.

Attributes

additional_args: ChemGenArgs | None = None

auxbasis: str | None = None

conv_tol: float = 1e-06

frag_type: str = 'chemgen'

frozen_core: bool = False

initialize_fragment_idx: list[int] | None = None

int_transform: str = 'in-core'

jac_solver: str = 'HF'

lo_method: str = 'lowdin'

max_iter: int = 500

method: str = 'QN'

n_BE: int = 2

nproc: int = 1

ompnum: int = 4

only_chem: bool = False

optimize: bool = True

relax_density: bool = False

solver: str = 'CCSD'

step_size: float = 1e-06

trust_region: bool = False

use_cumulant: bool = True

Methods

__init__([n_BE, frag_type, frozen_core, ...])