58 lines
1.2 KiB
Python
58 lines
1.2 KiB
Python
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#!/usr/bin/env python2
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import sys
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import os
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def findall(sub, string):
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"""
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>>> text = "Allowed Hello Hollow"
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>>> tuple(findall('ll', text))
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(1, 10, 16)
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"""
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index = 0 - len(sub)
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try:
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while True:
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index = string.index(sub, index + len(sub))
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yield index
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except ValueError:
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pass
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filepath = sys.argv[1]
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basis = sys.argv[2]
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icount = 0
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zmat = []
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with open(filepath, "r") as fp:
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cipsi = []
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for line in fp:
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if (icount == 0 ):
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a=line.split(',')
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charge = int(a[0])
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spin = int(a[1])
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else:
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a=line.split()
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if(len(a)>0):
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n=a[0].count(',')
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if(n > 6):
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listfind=list(findall(',', a[0]))
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char=a[0]
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a[0]=char[0:listfind[n-1]]
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b=a[0].replace(',', ' ')
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b=b.replace('=', ' ')
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zmat.append(b)
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else:
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b=" "
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zmat.append(b)
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icount += 1
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c = filepath.split('.')
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file_origin = c[0]
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ezfio = file_origin+".ezfio"
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zmat_file = file_origin+".zmt"
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file_zmat = open(zmat_file,"w+")
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for l in zmat:
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file_zmat.write(l +'\n')
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print("qp_create_ezfio -m %s -c %s -b %s -o %s %s" % (spin,charge,basis,ezfio,zmat_file))
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