cryproperties.py

#!/usr/bin/env python3

import os
import re
import numpy as np
from io import StringIO
from itertools import accumulate
from functools import reduce
from phonopy.units import Hartree

for file in os.listdir(os.getcwd()):
	if os.path.isfile(file):
		if file[-4:] == '.out':
			fout = file
		elif file[-5:] == '.BAND':
			fband = file
		elif file[-5:] == '.DOSS':
			fdoss = file

with open(fout, 'r') as f:
	outStr = f.read()
kp = re.findall(r'LINE\s{0,}[0-9]+\s{0,}\((.*)\) IN TERMS OF PRIMITIVE LATTICE VECTORS\n\s{0,}([0-9]+)', outStr)
paths = [re.sub(':', ' ---> ', p[0]) for p in kp]
nums = [int(p[1]) for p in kp]
accuNums = [0,] + list(accumulate(nums))
efermi = max(float(e) for e in re.findall(r'TOP OF VALENCE BANDS.*EIG(.*)AU', outStr))

with open(fband, 'r') as f:
	bandStr = f.read()
ticks = [float(t) for t in re.findall(r'@ XAXIS TICK\b.+,\s{0,}(.*)', bandStr)]
lens = []
for i in range(1, len(ticks)):
	lens.append(ticks[i] - ticks[i - 1])
band = np.loadtxt(StringIO(bandStr), comments=['#', '@'])[:, 1:] * Hartree

print('%d paths as follow:' % len(paths))
[print('    %s' % p) for p in paths]
inp = input('please input the output order: ')
order = [int(n) for n in inp.strip().split()]
src = 0
index, xaxis = [], []
for n in order:
	n_abs = abs(n)
	index_tmp = list(range(accuNums[n_abs - 1], accuNums[n_abs]))
	if n < 0:
		index_tmp.reverse()
	index += index_tmp
	dst = src + lens[n_abs - 1]
	xaxis.append(np.linspace(src, dst, nums[n_abs - 1]))
	print('%9.6f ---> %9.6f' % (src, dst))
	src = dst
xaxis = np.column_stack([x.reshape(1, -1) for x in xaxis]).flatten()
np.savetxt('band.dat', np.column_stack((xaxis, band[index, :])), fmt='%12.6f')

doss = (np.loadtxt(fdoss, comments=['#', '@']) - np.array([efermi, 0])) * np.array([Hartree, 1 / Hartree])
np.savetxt('doss.dat', doss, fmt='%12.6f')