# Update parameters
params.update({
"output_set_paths": [os.getcwd() + "/traj1_out_pyxaid/"],
"dt": 1.0 * units.fs2au,
"do_orthogonalization": 1, # 1
"do_state_reordering": 2, # 2
"state_reordering_alpha": 0.0,
"do_phase_correction": 1, # 1
"do_output": 1,
"Hvib_re_prefix": "Hvib_",
"Hvib_re_suffix": "_re",
"Hvib_im_prefix": "Hvib_",
"Hvib_im_suffix": "_im",
})
Hvib = step3.run(S, St, Hvib_ks, params)
# To make the shift and rescaling not working just uncomment """ before and after rescaling lines
# """ # to switch on and off the shifting/rescaling
# rescaling the SD NACs corresponding to the shifts of ZnPc's energy levels
data_conv.scale_NAC(Hvib, 0, 2,
0.70 / 0.30) # - rescale NAC between Phi_0 and Phi_2
data_conv.scale_NAC(Hvib, 2, 0,
0.70 / 0.30) # - rescale NAC between Phi_0 and Phi_2
data_conv.scale_NAC(Hvib, 0, 3,
0.80 / 0.40) # - rescale NAC between Phi_0 and Phi_3
data_conv.scale_NAC(Hvib, 3, 0,
0.80 / 0.40) # - rescale NAC between Phi_0 and Phi_3
data_conv.scale_NAC(Hvib, 1, 2,
0.60 / 0.20) # - rescale NAC between Phi_1 and Phi_2
# === Basis of SDs (Phi) ====
params["Phi_basis"] = [[3, -3], [3, -4], [4, -3], [3, -5], [5, -3],
[3, -6], [6, -3]]
# === Basis of spin-adapted SDs (Chi) ====
params["P2C"] = [[1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
[0.0, 1.0, -1.0, 0.0, 0.0, 0.0, 0.0],
[0.0, 0.0, 0.0, 1.0, -1.0, 0.0, 0.0],
[0.0, 0.0, 0.0, 0.0, 0.0, 1.0, -1.0]]
params["Phi_dE"] = []
for i in xrange(len(params["Phi_basis"])):
params["Phi_dE"].append(0.0)
step3.run(params)
"""
I keep it here just to have it handy - need to find out what to do with this
### Initialize parameters to scale energies and NACs ###
en_gap = 3.21*units.ev2Ha # experimental band gap, units in Ha
params["Chi_en_gap"] = en_gap
# Scale NAC < i | d/dt | j >. Format = [ [i,j], scaling factor ]
params["do_scale"] = 1
params["sc_nac_method"] = 0
params["NAC_dE"] = []
params["NAC_dE"].append( [ [0,1], 1.0 ] )
print params["Phi_dE"]
print params["NAC_dE"]
"""