playground:private_pages
Private Pages
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# import sys args = sys.argv filename = args[1] fp = open(filename) lines = fp.readlines() fp.close() kpts = {} energies = {} for line in lines: tokens = line.split() if len(tokens) == 0: continue if tokens[0] == 'KPT:': if len(tokens) == 6: if tokens[1].isdigit(): kpt = int(tokens[1]) kpts[kpt] = [float(tokens[2]), float(tokens[3]), float(tokens[4])] energies[kpt] = [] if tokens[0] == 'EIG': if tokens[2].isdigit(): kpt = int(tokens[2]) energies[kpt].append(float(tokens[3])) nbands = list(range(1, len(energies[1]) + 1)) print('"kpt","kx","ky","kz"', *nbands, sep = ',') for kpt in kpts.keys(): print(kpt, *kpts[kpt], *energies[kpt], sep = ',')
playground/private_pages.txt · 最終更新: 2024/12/16 22:55 by kimi