Module tau2.parameters

Defines parameter objects for calculations to avoid passing long argument lists.

Classes

class OrbachParams (max_state: int,
max_modes: int,
temperatures: float,
fwhm: float,
lineshape: str,
width: float,
hwhm: float,
gamma_diagonalisation: str,
gamma_precision: int)

Expand source code

@dataclass(frozen=True)
class OrbachParams:
    """
    Holds all static parameters for an Orbach relaxation calculation.
    """
    # --- Core Calculation Scope ---
    max_state: int
    max_modes: int
    temperatures: float

    # --- Lineshape & Integration Parameters ---
    fwhm: float
    lineshape: str
    width: float
    hwhm: float
    gamma_diagonalisation: str
    gamma_precision: int

Holds all static parameters for an Orbach relaxation calculation.

Instance variables

var fwhm : float

var gamma_diagonalisation : str

var gamma_precision : int

var hwhm : float

var lineshape : str

var max_modes : int

var max_state : int

var temperatures : float

var width : float

class RamanParams (max_state: int,
raman_states: list,
num_modes: int,
temperatures: float,
fwhm: float,
lineshape: str,
grid_variable: str,
width: float,
hwhm: float,
window_type: str,
debug_summary: bool,
debug_verbose: bool,
debug_top_n: int)

Expand source code

@dataclass(frozen=True)
class RamanParams:
    """
    Holds all static parameters for a Raman relaxation calculation.
    """
    # --- Core calculation options ---
    max_state: int
    raman_states: list
    num_modes: int
    temperatures: float

    # --- Lineshape & integration parameters ---
    fwhm: float
    lineshape: str
    grid_variable: str
    width: float
    hwhm: float
    window_type: str

    # --- Debugging & special flags ---
    debug_summary: bool
    debug_verbose: bool
    debug_top_n: int

Holds all static parameters for a Raman relaxation calculation.

Instance variables

var debug_summary : bool

var debug_top_n : int

var debug_verbose : bool

var fwhm : float

var grid_variable : str

var hwhm : float

var lineshape : str

var max_state : int

var num_modes : int

var raman_states : list

var temperatures : float

var width : float

var window_type : str