66 lines
1.4 KiB
Python
66 lines
1.4 KiB
Python
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#!/usr/bin/env python
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import sys
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to_bohr = 1.88972598858
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files = sys.argv[1:]
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methods = [ "CC2", "CCSD", "CC3" ]
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def find_text(lines,text):
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k = 0
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for line in lines:
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if line.strip().startswith(text):
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break
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k+=1
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return k
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def find_empty(lines):
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k = 0
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for line in lines:
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if line.strip() == "":
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break
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k+=1
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return k
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def print_energy(lines,X):
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k = find_text(lines,"Total %5s energy:"%(X.ljust(5)))
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energy = float(lines[k].split()[3])
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lines = lines[k:]
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k = find_text(lines,"Total energies in Hartree:")+1
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l = find_empty(lines[k:])+k
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table = [ float(line.split()[2]) for line in lines[k:l] ]
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lines = lines[l:]
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with open("res_%s.dat"%(X),status) as f:
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f.write("%6.2f %15.10f "%(distance,float(energy)))
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for x in table:
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f.write("%15.10f "%(float(x)))
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f.write("\n")
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return l
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status = 'w'
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for filename in files:
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with open(filename, 'r') as f:
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# Read the whole file as a list of lines
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lines = f.readlines()
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# Find geometry
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k = find_text(lines,"bond distance:")
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distance = float(lines[k].split()[4]) * to_bohr
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lines = lines[k:]
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# Find summary
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k = find_text(lines,"* SUMMARY OF COUPLED CLUSTER CALCULATION")
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lines = lines[k:]
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l = print_energy(lines,"CC2")
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l = print_energy(lines,"CCSD")
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l = print_energy(lines,"CC3")
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status = 'a'
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