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https://github.com/NehZio/Crystal-MEC
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Prevention
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@ -621,9 +621,9 @@ def main():
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read_input(sys.argv[1])
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read_input(sys.argv[1])
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nA = int(np.floor(2*rBath/a)+2) #We chose the number of time we need to replicate
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nA = int(np.floor(2*rBath/a)+3) #We chose the number of time we need to replicate
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nB = int(np.floor(2*rBath/(b*np.sin(np.radians(gamma))))+2) #to be able to cut the bath
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nB = int(np.floor(2*rBath/(b*np.sin(np.radians(gamma))))+3) #to be able to cut the bath
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nC = int(np.floor(2*rBath/(c*np.sin(np.radians(beta))))+2)
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nC = int(np.floor(2*rBath/(c*np.sin(np.radians(beta))))+3)
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coords = big_cell(nA,nB,nC)
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coords = big_cell(nA,nB,nC)
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@ -726,6 +726,10 @@ def main():
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g.close()
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g.close()
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os.system('avogadro tmp.xyz')
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os.system('avogadro tmp.xyz')
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os.system('rm tmp.xyz')
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os.system('rm tmp.xyz')
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ch = 0
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for i in range(len(coords)):
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ch += coords[i][5]
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print("Total charge : % 8.5f"%ch)
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if sym != 'x':
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if sym != 'x':
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@ -763,10 +767,6 @@ def main():
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pp = [[i[0],i[1],i[2],i[3],i[5]] for i in pp]
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pp = [[i[0],i[1],i[2],i[3],i[5]] for i in pp]
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bath = [[i[0],i[1],i[2],i[3],i[5]] for i in bath]
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bath = [[i[0],i[1],i[2],i[3],i[5]] for i in bath]
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ch = 0
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for i in range(len(coords)):
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ch += coords[i][4]
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print("Total charge : % 8.5f"%ch)
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write_input(frag,pp,bath,output_file,sym)
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write_input(frag,pp,bath,output_file,sym)
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if visu != 0:
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if visu != 0:
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