def __init__(self, evs, evcs, displacement, active_space, nelec, w, eta): self.evs = evs self.evcs = evcs self.displacement = displacement self.active_space = active_space self.nelec = nelec self.w = w self.eta = eta nr_transitions = len(self.evcs) - 1 transition = np.zeros((nr_transitions, active_space, active_space)) # generate 1-particle transition matrix-elements for i in range(nr_transitions): transition[i, :, :] = trans_rdm1(evcs[0], evcs[i + 1], active_space, nelec) # generate oscillator strength self.oscillator_strength = np.einsum('vci,nvc -> ni', displacement, transition) broad = np.zeros((w.shape[0], nr_transitions), dtype=np.complex64) # calculate energy difference between ground state and excited states self.deltae = np.zeros(nr_transitions) self.deltae = [evs[i] - evs[0] for i in range(1, evs.shape[0])] # generate Lorentzian broadening for i in range(broad.shape[0]): for j in range(broad.shape[1]): broad[i, j] = 1.0 / (w[i] - self.deltae[j] + 1j * eta) # generate inverse dielectric tensor self.invdiel = np.zeros((3, 3, w.shape[0]), dtype=np.complex64) self.invdiel = np.einsum('ni,wn,nj->ijw', self.oscillator_strength, \ broad, self.oscillator_strength) for i in range(self.invdiel.shape[2]): self.invdiel[:, :, i] = np.eye(3) + self.invdiel[:, :, i] # caculate dielectric tensor by inversion self.diel = np.zeros(self.invdiel.shape, dtype=np.complex64) for w in range(self.invdiel.shape[-1]): self.diel[:, :, w] = np.linalg.inv(self.invdiel[:, :, w])
def trans_rdm1(cibra, ciket, norb, nelec, link_index=None): return direct_spin1.trans_rdm1(cibra, ciket, norb, nelec, link_index)
def trans_rdm1(cibra, ciket, norb, nelec, link_index=None): return direct_spin1.trans_rdm1(cibra, ciket, norb, nelec, link_index)