Common Options

common_options:

type: dict

argument path: common_options

basis:

type: dict

argument path: common_options/basis

The atomic orbitals used to construct the basis. e.p. {‘A’:[‘2s’,’2p’,’s*’],’B’:’[3s’,’3p’]}

overlap:

type: bool, optional, default: False

argument path: common_options/overlap

Whether to calculate the overlap matrix. Default: False

device:

type: str, optional, default: cpu

argument path: common_options/device

The device to run the calculation, choose among cpu and cuda[:int], Default: cpu

dtype:

type: str, optional, default: float32

argument path: common_options/dtype

The digital number’s precison, choose among:

Default: float32

• float32: indicating torch.float32

• float64: indicating torch.float64

seed:

type: int, optional, default: 3982377700

argument path: common_options/seed

The random seed used to initialize the parameters and determine the shuffling order of datasets. Default: 3982377700