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#!/usr/bin/python
import sys, string
if len(sys.argv)<3 or len(sys.argv)>4:
print 'Usage: python band_comp_elk_elk.py [elk BAND.OUT file 1] ...'
print ' ... [elk BAND.OUT file 2] [eV](optional)'
sys.exit()
# Initialise variables
input_file1_name = str(sys.argv[1]) # name of first input file (first argument)
input_file1_r = open(input_file1_name,'r') # open it as read file
input_file2_name = str(sys.argv[2]) # name of second input file(second argument)
input_file2_r = open(input_file2_name, "r") # open it as read file
eVconv = ''
if len(sys.argv)==4:
eVconv = str(sys.argv[3]) # Assume Ha values and convert to eV
if eVconv!='':
if eVconv!='eV':
sys.exit('If third argument is provided, it must be: eV ')
else:
print '# Values assumed to be in Ha and converted to eV'
print '# k-point band val 1 band val 2 diff %diff'
# Now we begin the reading and comparison of the data
Ha_to_eV = 27.21138386
avg_diff = 0.0
avg_percentage = 0.0
nvals = 0
min_diff = 1000000000.0
max_diff = -100000000.0
input_file1_current_line='\n'
while input_file1_current_line.endswith('\n'):
input_file1_current_line = input_file1_r.readline()
input_file2_current_line = input_file2_r.readline()
if not input_file1_current_line.endswith('\n'): # stop at last line
break
if string.split(input_file1_current_line) == []: # skip blank lines
print ' '
continue
# Parse the records of the lines
numbers_list1 = []
numbers1 = map(float, string.split(input_file1_current_line))
numbers_list1.extend(numbers1)
numbers_list2 = []
numbers2 = map(float, string.split(input_file2_current_line))
numbers_list2.extend(numbers2)
if numbers_list1[0]!=numbers_list2[0]:
sys.exit('ERROR: k-points differ!')
# Calculate difference,average,max,min
if eVconv=='eV':
numbers_list1[1] = numbers_list1[1]*Ha_to_eV
numbers_list2[1] = numbers_list2[1]*Ha_to_eV
diff = numbers_list2[1] - numbers_list1[1]
else:
diff = numbers_list2[1] - numbers_list1[1]
if numbers_list2[1]<=0.0:
percentage = (numbers_list1[1]/numbers_list2[1] - 1.0)*100.0
else:
percentage = (numbers_list1[1]/numbers_list2[1] - 1.0)*100.0
avg_diff = avg_diff + abs(diff)
avg_percentage = avg_percentage + abs(percentage)
nvals = nvals + 1
if diff<min_diff:
min_diff = diff
min_percentage = percentage
if diff>max_diff:
max_diff = diff
max_percentage = percentage
if abs(numbers_list1[1])<0.1 or abs(numbers_list2[1])<0.1:
print '%14.9f'%numbers_list1[0],'%18.9E'%numbers_list1[1],\
'%18.9E'%numbers_list2[1],'%12.3E'%diff,' (','%7.3f'%percentage,'%)'
else:
print '%14.9f'%numbers_list1[0],'%14.9f'%numbers_list1[1],\
'%18.9f'%numbers_list2[1],'%16.3E'%diff,' (','%7.3f'%percentage,'%)'
avg_diff = avg_diff/float(nvals)
avg_percentage = avg_percentage/float(nvals)
print '# nvals:','%5i'%nvals
print '# average diff:','%12.3E'%avg_diff,' (','%7.3f'%avg_percentage,'%)'
print '# minimum diff:','%12.3E'%min_diff,' (','%7.3f'%min_percentage,'%)'
print '# maximum diff:','%12.3E'%max_diff,' (','%7.3f'%max_percentage,'%)'
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