diff --git a/src/libra_py/dynamics/tsh/compute.py b/src/libra_py/dynamics/tsh/compute.py index 14eee51fd..32ffb2b51 100755 --- a/src/libra_py/dynamics/tsh/compute.py +++ b/src/libra_py/dynamics/tsh/compute.py @@ -306,11 +306,16 @@ def run_dynamics(dyn_var, _dyn_params, ham, compute_model, _model_params, rnd): * **dyn_params["wp_width"]** ( MATRIX(ndof, 1) ): A width of a Gaussian function as an approximation to adiabatic wave packets. - This value is used for the initial conditions when the td Gaussian approximation is used, that is, use_td_width == 1 + According to the choice of the Gaussian width approximation, this parameter has different meanings + - A constant width in the fixed-width approximation, that is, `use_td_width == 0` + - The initial width in the free-particle Gaussian wave packet approximation, that is, `use_td_width == 1` + - The interaction width in the Schwarz scheme, that is, `use_td_width == 2` + - No influence on the dynamics since the width will be determined by internal variables in the Subotnik scheme, that is, `use_td_width == 3` + Only used with independent-trajectory XF methods, that is, `decoherence_algo == 5 or 6` - * **dyn_params["wp_v"]** ( MATRIX(ndof,1) ): The velocity of Gaussian wave packet following potential-free td Gaussian + * **dyn_params["wp_v"]** ( MATRIX(ndof,1) ): The velocity of Gaussian wave packet in the free-particle Gaussian approximation, that is, `use_td_width == 1` Only used with independent-trajectory XF methods, that is, `decoherence_algo == 5 or 6` @@ -342,11 +347,13 @@ def run_dynamics(dyn_var, _dyn_params, ham, compute_model, _model_params, rnd): - 3: keep auxiliary momenta of adiabatic states except for the active state - * **dyn_params["use_td_width"]** (int): Whether to use the td Gaussian width for the nuclear wave packet approximation [ default : 0 ] - This option can be considered when it comes to unbounded systems. - This approximation is based on a nuclear wave packet on a free surface: - \sigma_x(t)=\sqrt[\sigma_x(0)^2 + (wp_v * t)^2] + * **dyn_params["use_td_width"]** (int): Options for the td Gaussian width approximations [ default : 0 ] Only used with independent-trajectory XF methods, that is, `decoherence_algo == 5 or 6` + + - 0: no td width; use the fixed-width Gaussian approximation + - 1: the td Gaussian width from a free particle Gaussian wave packet, \sigma(t)=\sqrt[\sigma(0)^2 + (wp_v * t)^2] + - 2: the Schwarz scheme where the width depends on the instantaneous de Broglie wavelength, \sigma(t)^(-2) = [\sigma(0)^2 * P/ (4 * PI) ]^2 + - 3: the Subotnik scheme where the width is given as a sum of pairwise widths depending on the auxiliary variables, \sigma_ij(t)^2 = |R_i - R_j| / |P_i - P_j| ///===============================================================================