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)