def test_transition():
X = cse.Cse('O2', dirpath='../../examples/potentials', suffix='.dat',
VT=['X3S-1'], en=800)
B = cse.Cse('O2', dirpath='../../examples/potentials', suffix='.dat',
VT=['B3S-1'])
BX = cse.Transition(B, X, dipolemoment=[1])
BX.calculate_xs(transition_energy=[51968,])
npt.assert_almost_equal(BX.wavenumber, 51968.39, decimal=2)
def test_coupled_channel():
X = cse.Cse('O2', dirpath='../../examples/potentials', suffix='.dat',
VT=['X3S-1'], en=800)
BE = cse.Cse('O2', dirpath='../../examples/potentials', suffix='.dat',
VT=['B3S-1', 'E3S-1'], coup=[4000])
BEX = cse.Transition(BE, X, dipolemoment=[1, 0])
# O₂ Longest-band
BEX.calculate_xs(transition_energy=np.arange(81300, 81390, 4))
npt.assert_almost_equal(BEX.wavenumber[BEX.xs[:, 0].argmax()], 81344,
decimal=0)
import numpy as np
import cse
import scipy.constants as C
from scipy.integrate.quadrature import simps
import matplotlib.pyplot as plt
# ground state
O2X = cse.Cse('16O16O', VT=['potentials/X3S-1.dat'], en=800)
O2B = cse.Cse('16O16O', VT=['potentials/B3S-1.dat'])
O2 = cse.Transition(O2B,
O2X,
dipolemoment=['transitionmoments/dipole_b_valence.dat'])
R = O2.gs.R
# B-X transition energy guesses
bands = [
49357, 50045, 50710, 51352, 51968, 52560, 53123, 53655, 54157, 54622,
55051, 55439, 55785, 56086, 56341, 56551, 56720, 56853, 56955, 57032,
57087, 57121
]
# alternatively evaluate transition energies via calculation
# O2.us.levels(vmax=21) # B-state energy levels (cm-1)
# print(O2.us) # view levels
# bands = np.array(sorted([i[0] for i in O2.us.calc.values()])) - O2.gs.cm # transition energies (cm-1)
O2.calculate_xs(transition_energy=bands)
osc = O2.xs
Yv, Yosc, Yerr = np.loadtxt("data/O2osc-Yoshino.dat", unpack=True)
fexp = np.loadtxt('data/O2osc-Yoshino.dat', unpack=True)
# energy ranges for calculation in cm-1
bands = np.array([
49357.4, 50044.9, 50710, 51351.5, 51968.4, 52559.6, 53122.6, 53655.3,
54156.5, 54622.1, 55051, 55439.5, 55784.8, 56085.6, 56340.7, 56551.1,
56720.1, 56852.7, 56955.2, 57032.5, 57086.9, 57120.7
])
continuum = np.arange(57300, 85000, 100)
# CSE model Schumann-Runge B ^3Sigma_u^- <- X ^3Sigma_g^- single channel ----
O2X = cse.Cse('16O16', VT=['potentials/X3S-1.dat'], en=800)
O2B = cse.Cse('16O16', VT=['potentials/B3S-1.dat'])
O2bands = cse.Transition(
O2B, O2X, dipolemoment=['transitionmoments/dipole_b_valence.dat'])
# transition energies may also be determined from the next 2 lines
# O2bands.us.levels()
# bands = sorted([i[0] for i in O2bands.us.results.values()]) - O2bands.gs.cm # transition energies (cm-1)
lb = len(bands)
vib = np.arange(lb)
# CSE ^3Sigma_u^- valence and Rydbergs coupled channels -------
O2Bcoup = cse.Cse('16O16',
VT=[
'potentials/3S-1v.dat', 'potentials/3S-1r.dat',
'potentials/3S-1r2.dat'
],
coup=[4033, 2023, 0])
evcm = 8065.541 # conversion factor eV -> cm-1
wavelength = np.arange(110, 174.1, 0.1) # nm
# O2 ground state X
X = cse.Cse('O2', VT=['potentials/X3S-1.dat'], en=800)
# O2 upper coupled B-state
B = cse.Cse('O2',
dirpath='potentials',
suffix='.dat',
VT=['B3S-1', '3P1', 'E3S-1', '3PR1'],
coup=[40, 4000, 0, 0, 7000, 0])
# transition
BX = cse.Transition(B, X, dipolemoment=[1, 0, 0, 0.3])
print('CSE: calculating cross section speeded by Python multiprocessing'
' Pool.map')
print(f' from {wavelength[0]:.0f} to {wavelength[-1]:.0f} in '
f'{wavelength[1]-wavelength[0]:.2f} nm steps ... ')
t0 = time.time()
BX.calculate_xs(transition_energy=wavelength)
print(f'CSE: ... in {time.time()-t0:.2g} seconds')
print(f'CSE: E(v"={BX.gs.vib:d}) = {BX.gs.cm:.2f} cm-1, {BX.gs.energy:.3g} eV')
# graphics ---------------------------------------
ax0 = plt.subplot2grid((2, 4), (0, 0), colspan=2, rowspan=2)
ax1 = plt.subplot2grid((2, 4), (0, 2), colspan=2, rowspan=2)
ax0.axis(xmin=0.5, xmax=3, ymin=-10000, ymax=80000)
# C2 D-X FCF calculation
# published values Sorkhabi et al. J. Molec. Spectrosc. 188, 200-208 (1998)
# DXFCF[v", v']
Sorkhabi_FCF = np.array([[0.9972, 2.72e-3, 8.807e-5, 3.676e-7, 5.04e-9],
[2.642e-3, 0.9922, 4.842e-3, 2.692e-4, 1.929e-6],
[1.644e-4, 4.547e-3, 0.9883, 6.447e-3, 5.494e-4],
[5.995e-6, 4.596e-4, 5.846e-3, 0.9847, 8.00e-3],
[2.59e-7, 1.76e-8, 0.001, 0.017, 0.9802]])
# CSE calculation ---------------------
print("\nCSE FCF calculation -------------------")
C2X = cse.Cse('12C12C', VT=[(RX, X1S0)])
C2D = cse.Cse('12C12C', VT=[(RD, D1S0)])
C2 = cse.Transition(C2D, C2X, dipolemoment=[1])
C2.gs.solve(1000)
print(f'X(v"={C2.gs.vib:d}) = {C2.gs.cm:10.5f} cm-1')
ax0.plot(C2.gs.R, C2.gs.wavefunction.T[0, 0]*4000+C2.gs.energy)
# ground state eigenvalues - calculate every vibrational level = slow
# C2.gs.levels(4)
# enX = C2.gs.results[0][0]
# upper state eigenvalues - all levels = slow, but need the accurate
# print('calculating upper state eigenvalues, will take a little while ...')
# C2.us.levels(4)
# vibD = C2.us.results.keys()
# enD = np.asarray(list(zip(*C2.us.results.values()))[0])
import numpy as np
import cse
import matplotlib.pyplot as plt
# instance
O2X = cse.Cse('16O16O', VT=['potentials/X3S-1.dat'], en=800)
O2B = cse.Cse('16O16O', VT=['potentials/B3S-1.dat'])
O2 = cse.Transition(O2B, O2X, dipolemoment=[1])
# B-X transition energy guesses
bands = [
49357, 50045, 50710, 51352, 51968, 52560, 53123, 53655, 54157, 54622,
55051, 55439, 55785, 56086, 56341, 56551, 56720, 56853, 56955, 57032,
57087, 57121
]
O2.calculate_xs(transition_energy=bands)
osc = O2.xs
Kvd, Kvdd, KdE, Kfcf = np.loadtxt("data/O2BX-FCF-Krupenie.dat", unpack=True)
Kv0 = int(Kvd[0])
fcf = []
print(r" v' FCF_cse FCF_Krupenie")
for v, f in enumerate(osc):
f = f[0] * 1.0e6 / bands[v] / 3
fcf.append(f)
if v in Kvd:
print(f'{v:2d} {f:10.3e} {Kfcf[v-Kv0]:10.3e}')
else: