SlowQuant (class)

class slowquant.SlowQuant.SlowQuant

Initialize SlowQuant.

init_hartree_fock() → None

Initialize Hartree-Fock module.

init_properties() → None

Initialize Hartree-Fock module.

set_basis_set(basis_set: str) → None

Set basis set.

Parameters:

basis_set – Name of basis set.

set_molecule(molecule_file: str, molecular_charge: int = 0, distance_unit: str = 'bohr', basis_set: str | None = None) → None

Initialize molecule instance.

Parameters:

• molecule_file – Filename of file containing molecular coordinates.

• molecular_charge – Total charge of molecule.

• distance_unit – Distance unit used coordinate file. Angstrom or Bohr (default). Internal representatio is Bohr.

• basis_set – Name of atom-centered basis set.

class slowquant.logger._Logger

Initialize logger.

add_to_log(content: str, is_warning: bool = False) → None

Add content to log.

Parameters:

• content – Content to add to log.

• is_warning – Log is a warning.