CDTK.Interfaces.WrapperInterface module

class CDTK.Interfaces.WrapperInterface.wrapperInterface(**opts)

Bases: object

f_D(X, V, t)

Return matrix with kinetic couplings

X – 3N array with atomic coordinates V – 3N array with atomic velocities t – time

f_Dmu(X, V, t)

Return matrix with kinetic couplings generated by an external E field

X – 3N array with atomic coordinates V – 3N array with atomic velocities t – time

f_E(x)

Return energies using a ground state method.

X – 3N array with atomic coordinates

f_EGrad_ES(X, S, t=0.0)

Return energies and gradients for excited states

Used in single state (Born-Oppenheimer) calculations

X – 3N array with atomic coordinates S – electronic state t – time

f_EGrad_GS(X, S=0, t=0)

Return energies and gradients using a ground state method

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

f_EGrad_NA(X, V, t, S, full=False)

Return energies and gradients for excited states

Used in non-adiabtic calculations

X – 3N array with atomic coordinates V – 3N array with atomic velocities t – time S – electronic state full – optional; bool. Return all energies and gradients; only implemented for XMolecule.

f_MOE()

Return array with molecular orbital energies of occupied orbitals

f_NAC(X, V, t, SI, SJ)

Return NAC vector between two states

X – 3N array with atomic coordinates V – 3N array with atomic velocities t – time SI – Ith electronic state SJ – Jth electronic state

f_W(X, V, t)

Return diagonal matrix with adiabatic energies

X – 3N array with atomic coordinates t – time

f_overlap(X1, X2, S)

Returns the overlap between electronic states at geometry X1 and X2

mm_region_to_input(X, T, **opts)

Construct MM region from input

X – 3N array with MM region atomic coordinates T – N array with MM region atomic types