A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
You can not select more than 25 topics Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.

32 lines
782 B

2 years ago
def azimuth(element):
# Pemetaan bilangan kuantum azimut maksimum untuk masing-masing unsur
azimuth = {
'Cl' : '3',
'H': '1',
'Cu': '3',
'O' : '2',
'N' : '2',
'S' : '3',
'P' : '3',
'Br' : '3',
'Ca' : '2',
'F' : '2',
'I' : '3',
'K' : '2',
'Na' : '2',
'Zn' : '3',
'Li' : '2',
'B' : '2',
'Au' : '3',
'Rh' : '3',
'Ni' : '3',
'Co' : '3',
2 years ago
'Ti' : '3',
'C' : '2'
}
return azimuth[element]
def hubbard(element):
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'}
return U[element]