A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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def azimuth(element):
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# Pemetaan bilangan kuantum azimut maksimum untuk masing-masing unsur
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azimuth = {
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'Cl' : '3',
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'H': '1',
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'Cu': '3',
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'O' : '2',
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'N' : '2',
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'S' : '3',
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'P' : '3',
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'Br' : '3',
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'Ca' : '2',
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'F' : '2',
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'I' : '3',
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'K' : '2',
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'Na' : '2',
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'Zn' : '3',
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'Li' : '2',
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'B' : '2',
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'Au' : '3',
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'Rh' : '3',
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'Ni' : '3',
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'Co' : '3',
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'Ti' : '3',
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'C' : '2'
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}
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return azimuth[element]
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def hubbard(element):
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U = {'Br':'-0.0573','C':'-0.1492','Ca':'-0.0340','Cl':'-0.0697','F':'-0.1623','H':'-0.1857','I':'-0.0433','K':'-0.0339','Mg':'-0.02','N':'-0.1535','Na':'-0.0454','O':'-0.1575','P':'-0.14','S':'-0.11','Zn':'-0.03','Li': '-0.04548','B':'-0.145'}
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return U[element]
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