def run_og(mass_hd8o4, reference_xyz, log_data):
cut_dict = log_data.cut_dictionary(midpoint=True)
ohpots, wfnarray = run_oh_dvr(cut_dict,
mass='H',
desired_energies=4,
num_pts=500)
wfnarray = wfn_flipper(wfnarray)
ooh_energies, ooh_wavefunctions = run_oo_dvr(ohpots,
desired_energies=3,
num_pts=500,
plot=False)
# original = transition_moment(log_data, reference_xyz, mass_hd8o4, wfnarray, plot=False)
# plt.show()
# og_intensities = calculate_intensities(ooh_wavefunctions, trans_mom=original)
make_adiabatplots(log_data.minimum_pot(), ohpots, ooh_energies)
plt.show()
def run_FC(log_data):
cut_dict = log_data.cut_dictionary(midpoint=True)
ohpots, wfnarray = run_oh_dvr(cut_dict,
mass='H',
desired_energies=4,
num_pts=500)
ooh_energies, ooh_wavefunctions = run_oo_dvr(ohpots,
desired_energies=3,
num_pts=500,
plot=False)
fc_intensities = calculate_intensities(ooh_wavefunctions)
make_spect(ooh_energies,
fc_intensities,
line_type='C0-',
label_name="Franck-Condon",
freq_shift=0)
def run_allh(mass_h9o4, reference_xyz, log_data):
cut_dict = log_data.cut_dictionary(midpoint=True)
ohpots, wfnarray = run_oh_dvr(cut_dict,
mass='H',
desired_energies=4,
num_pts=500)
wfnarray = wfn_flipper(wfnarray)
ooh_energies, ooh_wavefunctions = run_oo_dvr(ohpots,
desired_energies=4,
num_pts=500,
plot=False)
allh_trans_mom = transition_moment(log_data, reference_xyz, mass_h9o4,
wfnarray)
allh_intensities = calculate_intensities(ooh_wavefunctions,
trans_mom=allh_trans_mom)
make_spect(ooh_energies,
allh_intensities,
line_type='g-',
label_name="All H - Transition moment",
freq_shift=0)
def run_lintrans(mass_hd8o4, reference_xyz, log_data):
cut_dict = log_data.cut_dictionary(midpoint=True)
ohpots, wfnarray = run_oh_dvr(cut_dict,
mass='H',
desired_energies=4,
num_pts=500)
wfnarray = wfn_flipper(wfnarray)
ooh_energies, ooh_wavefunctions = run_oo_dvr(ohpots,
desired_energies=3,
num_pts=500,
plot=False)
lin_trans_mom = linear_tm(log_data,
reference_xyz,
mass_hd8o4,
wfnarray,
plot=False)
lin_intensities = calculate_intensities(ooh_wavefunctions,
trans_mom=lin_trans_mom)
make_spect(ooh_energies,
lin_intensities,
line_type='C1-',
label_name=" Anharmonic - Linear Transition moment",
freq_shift=15)
def run_relax(mass_hd8o4, reference_xyz, log_data):
cut_dict = log_data.cut_dictionary(midpoint=True)
ohpots, wfnarray = run_oh_dvr(cut_dict,
mass='H',
desired_energies=4,
num_pts=500)
wfnarray = wfn_flipper(wfnarray)
ooh_energies, ooh_wavefunctions = run_oo_dvr(ohpots,
desired_energies=3,
num_pts=500,
plot=False)
original = transition_moment(log_data,
reference_xyz,
mass_hd8o4,
wfnarray,
plot=False)
# plt.show()
og_intensities = calculate_intensities(ooh_wavefunctions,
trans_mom=original)
make_spect(ooh_energies,
og_intensities,
line_type='C3-',
label_name="Relaxed Scan",
freq_shift=0)