Coverage for /builds/kinetik161/ase/ase/calculators/demon/demon_io.py: 21.74%

1import os.path as op 

2 

3import numpy as np 

4 

5from ase.calculators.calculator import ReadError 

6from ase.units import Hartree 

7 

8 

9def parse_xray(filename): 

10 # filename = self.label + '/deMon.xry' 

11 if op.isfile(filename): 

12 with open(filename) as fd: 

13 lines = fd.readlines() 

14 

15 mode = lines[0].split()[0] 

16 ntrans = int(lines[0].split()[1]) 

17 

18 E_trans = [] 

19 osc_strength = [] 

20 trans_dip = [] 

21 for i in range(1, ntrans + 1): 

22 tokens = lines[i].split() 

23 

24 E_trans.append(float(tokens[0])) 

25 osc_strength.append( 

26 float(tokens[1].replace('D', 'e'))) 

27 

28 dip1 = float(tokens[3].replace('D', 'e')) 

29 dip2 = float(tokens[4].replace('D', 'e')) 

30 dip3 = float(tokens[5].replace('D', 'e')) 

31 trans_dip.append([dip1, dip2, dip3]) 

32 

33 return mode, ntrans, np.array( 

34 E_trans) * Hartree, np.array(osc_strength), np.array(trans_dip) 

35 

36 else: 

37 raise ReadError('The file {} does not exist' 

38 .format(filename))