In [1]:

    

import cse
import numpy as np


    

In [2]:

    

X = cse.Cse()


    

    




CSE: reduced mass a.u. [O2=7.99745751]: 
CSE: potential energy curves [X3S-1.dat]: 






    




---------------------------------------------------------------------------
FileNotFoundError                         Traceback (most recent call last)
<ipython-input-2-1fd9d5b41e09> in <module>()
----> 1 X = cse.Cse()

~/Software/Python/PyDiatomic/cse/cse.py in __init__(self, μ, R, VT, coup, rot, en)
     69             # list of file names provided in VT
     70             self.R, self.VT, self.pecfs, self.limits, self.AM =\
---> 71                     cse_setup.potential_energy_curves(VT)
     72             self.set_coupling(coup=coup)
     73 

~/Software/Python/PyDiatomic/cse/cse_setup.py in potential_energy_curves(pecfs, R)
    129     for i,fn in enumerate(pecfs):
    130         if isinstance(fn, (np.str)):
--> 131             radialcoord, potential = np.loadtxt(fn, unpack=True)
    132             fn = fn.split('/')[-1].upper()
    133             digits = re.findall('\d', fn)

~/Software/Python/anaconda3/lib/python3.6/site-packages/numpy/lib/npyio.py in loadtxt(fname, dtype, comments, delimiter, converters, skiprows, usecols, unpack, ndmin)
    896                 fh = iter(open(fname, 'U'))
    897             else:
--> 898                 fh = iter(open(fname))
    899         else:
    900             fh = iter(fname)

FileNotFoundError: [Errno 2] No such file or directory: 'X3S-1.dat'

In [4]:

    

X.solve(2000)


    

In [5]:

    

X.cm


    

    
Out[5]:





2343.758735296034

In [6]:

    

X.vib


    

    
Out[6]:





1

In [7]:

    

X.Bv


    

    
Out[7]:





1.4218599487734165

In [8]:

    

%matplotlib inline
import matplotlib.pyplot as plt


    

In [9]:

    

plt.plot(X.R, X.wavefunction[:, 0, 0])
plt.axis(xmax=5)


    

    
Out[9]:





(-0.49475000000000008, 5, -3.0346764905778554, 3.1539411195460492)






    

In [10]:

    

Y = cse.Xs()


    

    




CSE: reduced mass a.u. [O2=7.99745751]: 
CSE: potential energy curves [X3S-1.dat]: potentials/X3S-1.dat
CSE: potential energy curves [X3S-1.dat]: potentials/B3S-1.dat
CSE: dipolemoment filename or value {pec_us[u]} <- {pec_gs[g]} : 1

In [15]:

    

Y.calculate_xs(np.arange(110, 174, 1), eni=800)


    

In [16]:

    

plt.plot(1.0e7/Y.wavenumber, Y.xs)


    

    
Out[16]:





[<matplotlib.lines.Line2D at 0x7f9aec38edd8>]






    

In [ ]: