CDTK.Interfaces.Interpolation_Interface module

class CDTK.Interfaces.Interpolation_Interface.interpolation(**opts)

Bases: object

dt_efield(t=0.0, Dt=0.1)

Return array with x,y,z components of dE/dt (field time derivative)

efield(t=0.0)

Return array with x,y,z components of E field

f_E_Grd(X, t)

Returns interpolated energy, gradient and Transistion dipole element in a.u. of the current state. Energy as an one dimesional array and the gradients as a n*6 dimension array.

X – 3N array with atomic coordinates S – electronic state. This is disregarded here t – time

f_NAC(X, t)

f_TD(X, t)

getGamma()

Gives the auger rates which is required for the large hops.

getPartialCharges()

get_occ()

init_input_options(iopts)

pe(t=0.0)

set_occ(occ)