def calc_fc_response(self, temp, num_points, max_time, is_emission, is_HT,
stdout):
kbT = const.kb_in_Ha * temp
if is_emission:
self.fc_response = franck_condon_response.compute_full_response_func(
self.freqs_gs_emission, self.freqs_ex_emission,
self.J_emission, self.K_emission, self.E_adiabatic,
self.dipole_mom, self.dipole_deriv, kbT, num_points, max_time,
is_emission, is_HT, stdout)
else:
self.fc_response = franck_condon_response.compute_full_response_func(
self.freqs_gs, self.freqs_ex, self.J, self.K, self.E_adiabatic,
self.dipole_mom, self.dipole_deriv, kbT, num_points, max_time,
is_emission, is_HT, stdout)
def calc_full_FTFC_response(self, temp, num_points, max_time, is_emission,
is_HT, stdout):
kbT = temp * const.kb_in_Ha
counter = 0
while counter < self.num_gboms:
stdout.write('PROCESSING BATCH ' + str(counter))
ftfc_resp = franck_condon_response.compute_full_response_func(
self[counter].freqs_gs, self[counter].freqs_ex,
self[counter].J, self[counter].K, self[counter].E_adiabatic,
self.dipole_mom, self.dipole_deriv, kbT, num_points, max_time,
is_emission, is_HT, stdout)
if counter == 0:
self.full_FTFC_response = ftfc_resp
else:
self.full_FTFC_response[:,
1] = self.full_FTFC_response[:,
1] + ftfc_rsponse[:,
1]
counter = counter + 1
self.full_FTFC_response[:, 1] = self.full_FTFC_response[:, 1] / (
1.0 * self.num_gboms)
def calc_avZTFC_response(self, num_points, max_time, is_emission, is_HT,
stdout):
low_temp_kbT = 10.0 * const.kb_in_Ha
counter = 0
while counter < self.num_gboms:
ztfc_resp = franck_condon_response.compute_full_response_func(
self[counter].freqs_gs, self[counter].freqs_ex,
self[counter].J, self[counter].K, 0.0, self.dipole_mom,
self.dipole_deriv, low_temp_kbT, num_points, max_time,
is_emission, stdout)
if counter == 0:
self.avZTFC_response = ztfc_resp
else:
self.avZTFC_response[:,
1] = self.avZTFC_response[:,
1] + ztfc_rsponse[:,
1]
counter = counter + 1
self.avZTFC_response[:,
1] = self.avZTFC_response[:, 1] / (1.0 *
self.num_gboms)
def calc_eztfc_response(self, temp, num_points, max_time, is_qm,
is_emission, is_HT, stdout):
low_temp_kbT = 10.0 * const.kb_in_Ha # needed for computing low temperature FC limit. Set T to 10 K
if is_emission:
ztfc_resp = franck_condon_response.compute_full_response_func(
self.freqs_gs_emission, self.freqs_ex_emission,
self.J_emission, self.K_emission, self.E_adiabatic,
low_temp_kbT, self.dipole_mom, self.dipole_deriv, num_points,
max_time, is_emission, is_HT, stdout)
else:
ztfc_resp = franck_condon_response.compute_full_response_func(
self.freqs_gs, self.freqs_ex, self.J, self.K, self.E_adiabatic,
self.dipole_mom, self.dipole_deriv, low_temp_kbT, num_points,
max_time, is_emission, is_HT, stdout)
kbT = temp * const.kb_in_Ha
# implement this so it works either with quantum wigner or classical distribution of nuclei
if is_emission:
omega_e_sq = get_omega_sq(self.freqs_ex_emission)
omega_g_sq = get_omega_sq(self.freqs_gs_emission)
if is_qm:
# compute 'zero temperature' ensemble spectrum
ensemble_resp_zero_t = gbom_ensemble_response.compute_ensemble_response(
self.freqs_gs_emission, self.freqs_ex_emission,
self.J_emission, self.K_emission, self.E_adiabatic,
self.lambda_0, self.gamma, self.Omega_sq, omega_e_sq,
omega_g_sq, low_temp_kbT, num_points, max_time, True,
is_emission, stdout)
ensemble_resp = gbom_ensemble_response.compute_ensemble_response(
self.freqs_gs_emission, self.freqs_ex_emission,
self.J_emission, self.K_emission, self.E_adiabatic,
self.lambda_0, self.gamma, self.Omega_sq, omega_e_sq,
omega_g_sq, kbT, num_points, max_time, True, is_emission,
stdout)
else:
ensemble_resp = gbom_ensemble_response.compute_ensemble_response(
self.freqs_gs_emission, self.freqs_ex_emission,
self.J_emission, self.K_emission, self.E_adiabatic,
self.lambda_0, self.gamma, self.Omega_sq, omega_e_sq,
omega_g_sq, kbT, num_points, max_time, False, is_emission,
stdout)
else:
omega_e_sq = get_omega_sq(self.freqs_ex)
omega_g_sq = get_omega_sq(self.freqs_gs)
if is_qm:
# compute 'zero temperature' ensemble spectrum
ensemble_resp_zero_t = gbom_ensemble_response.compute_ensemble_response(
self.freqs_gs, self.freqs_ex, self.J, self.K,
self.E_adiabatic, self.lambda_0, self.gamma, self.Omega_sq,
omega_e_sq, omega_g_sq, low_temp_kbT, num_points, max_time,
True, is_emission, stdout)
ensemble_resp = gbom_ensemble_response.compute_ensemble_response(
self.freqs_gs, self.freqs_ex, self.J, self.K,
self.E_adiabatic, self.lambda_0, self.gamma, self.Omega_sq,
omega_e_sq, omega_g_sq, kbT, num_points, max_time, True,
is_emission, stdout)
else:
ensemble_resp = gbom_ensemble_response.compute_ensemble_response(
self.freqs_gs, self.freqs_ex, self.J, self.K,
self.E_adiabatic, self.lambda_0, self.gamma, self.Omega_sq,
omega_e_sq, omega_g_sq, kbT, num_points, max_time, False,
is_emission, stdout)
total_response = np.zeros((ztfc_resp.shape[0], 2), dtype=complex)
counter = 0
# now combine both the ZTFC and the Ensemble lineshapes. Add the magnitude and the phase
# individually. We also need to add a term to the phase factor to ensure that the Ensemble
# spectrum is centered around 0. Also, if this is a calculation using a QM wigner distribution
# for computing the ensemlbe spectrum, make sure that we add the appropriate correction factor (the zero temperature
# limit of the QM ensemble spectrum).
while counter < ztfc_resp.shape[0]:
total_response[counter, 0] = ztfc_resp[counter, 0]
if is_qm:
total_response[counter,
1] = ztfc_resp[counter, 1] * ensemble_resp[
counter, 1] / ensemble_resp_zero_t[counter,
1]
else:
total_response[counter, 1] = ztfc_resp[
counter, 1] * ensemble_resp[counter, 1] * cmath.exp(
1j * (self.E_adiabatic) * ztfc_resp[counter, 0])
counter = counter + 1
self.eztfc_response = total_response
