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44 lines
968 B
Python
44 lines
968 B
Python
#!/usr/bin/env python
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import sys
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from math import *
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arg = sys.argv
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#f = open('data_dft','r')
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n = int(sys.argv[1])
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r = float(sys.argv[2])
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f = open('H'+str(n)+'_'+str(r)+'.xyz','w')
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string=str(n)+"\n"
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f.write(string)
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string="\n"
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f.write(string)
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for i in range(n):
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x = r * cos(2.* i* pi/n)
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y = r * sin(2.* i* pi/n)
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z = 0.
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string="H "+str(x)+" "+str(y)+" "+str(z)+"\n"
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f.write(string)
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#lines = f.readlines()
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#cipsi_dft= []
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#
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#dissoc = []
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#dissoc.append(float(-76.0179223470363))
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#dissoc.append(float(-76.0592367866993))
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#dissoc.append(float(-76.0678739715659))
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#delta_e = []
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#
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#for line in lines:
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# data = line.split()
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# if(len(data)>0):
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# dft=float(data[1])
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# fci=float(data[2])
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# e=fci+dft
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# cipsi_dft.append(e)
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#
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#print(*cipsi_dft,sep=" & ")
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#
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#for i in 0,1,2:
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# delta_e.append(1000.*(dissoc[i] - cipsi_dft[i]))
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#
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#print(*delta_e,sep=" & ")
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#
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