def plot_rasci_state_configurations(states):
for i, state in enumerate(states):
plt.figure(figsize=(len(state['configurations']), 5))
plt.title('State {}'.format(i + 1))
amplitude_list = []
for j, conf in enumerate(state['configurations']):
plot_state(conf['alpha'], conf['beta'], index=j)
amplitude_list.append(conf['amplitude'])
plt.plot(range(1,
len(amplitude_list) + 1),
np.square(amplitude_list) *
len(state['configurations'][0]['alpha']),
label='amplitudes')
plt.xlabel('Configurations')
plt.ylabel('Amplitude')
plt.axis('off')
plt.legend()
plt.show()
print('\nState {}'.format(i + 1))
print('Transition DM: ', state['transition_moment'])
print('Energy: ', state['excitation_energy'])
print(' Alpha Beta Amplitude')
for j, conf in enumerate(state['configurations']):
print(' {} {} {:8.3f}'.format(conf['alpha'], conf['beta'],
conf['amplitude']))
# plot diabatic states
from pyqchem.plots import plot_state
for i, state in enumerate(parsed_data['excited_states']):
plt.figure(figsize=(len(state['configurations']), 5))
plt.title('Adiabatic State {}'.format(i + 1))
amplitude_list = []
for j, conf in enumerate(state['configurations']):
plot_state(conf['alpha'], conf['beta'], index=j)
amplitude_list.append(conf['amplitude'])
plt.plot(range(1,
len(amplitude_list) + 1),
np.square(amplitude_list) *
len(state['configurations'][0]['alpha']),
label='amplitudes')
plt.xlabel('Configurations')
plt.ylabel('Amplitude')
plt.axis('off')
plt.legend()
plt.show()
# Analysis of diabatic states to use in diabatization
# print adiabatic states
print('Adiabatic states dimer\n--------------------')
for i, state in enumerate(parsed_data['excited_states']):
print('\nState {}'.format(i + 1))
print('Transition DM: ', state['transition_moment'])
print('Energy: ', state['excitation_energy'])
print(' Alpha Beta Amplitude')
for j, conf in enumerate(state['configurations']):
print(' {} {} {:8.3f}'.format(conf['alpha'], conf['beta'],
conf['amplitude']))
# plot adiabatic states
for i, state in enumerate(parsed_data['excited_states']):
plot_state(state,
with_amplitude=True,
orbital_range=[
qc_input._ras_occ, qc_input._ras_occ + qc_input._ras_act
])
plt.title('Adiabatic State {}'.format(i + 1))
plt.show()
# Analysis of diabatic states to use in diabatization
from pyqchem.utils import is_transition, get_ratio_of_condition
print('\nAdiabatic states to use in diabatization (1e, max_jump 4)')
for i, state in enumerate(parsed_data['excited_states']):
ratio = get_ratio_of_condition(state, n_electron=1, max_jump=4)
mark = 'X' if ratio > 0.5 else ''
print('State {}: {:4.3f} {}'.format(i + 1, ratio, mark))
# diabatization analysis
# parsed_data = rasci_parser(parsed_data)
# print(parsed_data)
# print adiabatic states
print('\nAdiabatic states dimer\n--------------------')
for i, state in enumerate(parsed_data['excited_states']):
print('\nState {}'.format(i+1))
print('Transition DM: ', state['transition_moment'])
print('Energy: ', state['excitation_energy'])
print(' Origin Target Amplitude')
for j, conf in enumerate(state['configurations']):
print('{:^9} {:^7} {:8.3f}'.format(conf['origin'], conf['target'], conf['amplitude']))
# plot adiabatic states
for i, state in enumerate(parsed_data['excited_states']):
plot_state(state, with_amplitude=True, orbital_range=[dimer.alpha_electrons-4, dimer.alpha_electrons+4])
plt.title('Adiabatic State {}'.format(i+1))
plt.show()
# diabatization analysis
diabatization = parsed_data['diabatization']
print('\nRotation Matrix')
print(np.array(diabatization['rot_matrix']))
print('\nAdiabatic Matrix')
print(np.array(diabatization['adiabatic_matrix']))
print('\nDiabatic Matrix')
print(np.array(diabatization['diabatic_matrix']))