# This first part is just an initialisation
# Edit below 
M_={}
Z_={}
Y_={}
K_={}
VWs_={}
LJs_={}
BMs_={}
BK_L={}
SM_L={}
BK_T={}
SM_T={}
BK_L['Cu_G0']={}
SM_L['Cu_G0']={}
BK_T['Cu_G0']={}
SM_T['Cu_G0']={}
SM_L['Cu_G0']['Cu_G0']={}
SM_T['Cu_G0']['Cu_G0']={}
SM_L['Cu_G0']['O_G0']={}
SM_T['Cu_G0']['O_G0']={}
SM_L['Cu_G0']['O_G1']={}
SM_T['Cu_G0']['O_G1']={}
SM_L['Cu_G0']['La_G0']={}
SM_T['Cu_G0']['La_G0']={}
BK_L['O_G0']={}
SM_L['O_G0']={}
BK_T['O_G0']={}
SM_T['O_G0']={}
SM_L['O_G0']['Cu_G0']={}
SM_T['O_G0']['Cu_G0']={}
SM_L['O_G0']['O_G0']={}
SM_T['O_G0']['O_G0']={}
SM_L['O_G0']['O_G1']={}
SM_T['O_G0']['O_G1']={}
SM_L['O_G0']['La_G0']={}
SM_T['O_G0']['La_G0']={}
BK_L['O_G1']={}
SM_L['O_G1']={}
BK_T['O_G1']={}
SM_T['O_G1']={}
SM_L['O_G1']['Cu_G0']={}
SM_T['O_G1']['Cu_G0']={}
SM_L['O_G1']['O_G0']={}
SM_T['O_G1']['O_G0']={}
SM_L['O_G1']['O_G1']={}
SM_T['O_G1']['O_G1']={}
SM_L['O_G1']['La_G0']={}
SM_T['O_G1']['La_G0']={}
BK_L['La_G0']={}
SM_L['La_G0']={}
BK_T['La_G0']={}
SM_T['La_G0']={}
SM_L['La_G0']['Cu_G0']={}
SM_T['La_G0']['Cu_G0']={}
SM_L['La_G0']['O_G0']={}
SM_T['La_G0']['O_G0']={}
SM_L['La_G0']['O_G1']={}
SM_T['La_G0']['O_G1']={}
SM_L['La_G0']['La_G0']={}
SM_T['La_G0']['La_G0']={}
# HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH
# Edit the followin part
# Masses : M 
M_['Cu_G0']=0.0
M_['O_G0']=0.0
M_['O_G1']=0.0
M_['La_G0']=0.0
# Coulomb interaction : Z 
Z_['Cu_G0']=0.0
Z_['O_G0']=0.0
Z_['O_G1']=0.0
Z_['La_G0']=0.0

# Shells Model : shell charge 
Y_['Cu_G0']=0.0
Y_['O_G0']=0.0
Y_['O_G1']=0.0
Y_['La_G0']=0.0

# Shells Model : polarizability  
K_['Cu_G0']=1000000.0
K_['O_G0']=1000000.0
K_['O_G1']=1000000.0
K_['La_G0']=1000000.0

# Van der Walls  : sigma  
VW_V0=0.0
VWs_['Cu_G0']=1.0
VWs_['O_G0']=1.0
VWs_['O_G1']=1.0
VWs_['La_G0']=1.0

# Lenard Jones   : sigma  
LJ_V0=0.0
LJs_['Cu_G0']=1.0
LJs_['O_G0']=1.0
LJs_['O_G1']=1.0
LJs_['La_G0']=1.0

# Born-Mayer  : sigma  
BM_V0=0.0
BMs_['Cu_G0']=1.0
BMs_['O_G0']=1.0
BMs_['O_G1']=1.0
BMs_['La_G0']=1.0
# XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
# Interactions between 'Cu_G0' and 'Cu_G0' 
# Shell N0 going from 3.781700 to 3.781700  like Cu1 in 0 and Cu1 in 1 0 0 
# Shell N1 going from 5.348131 to 5.348131  like Cu1 in 0 and Cu1 in -1 1 0 
# Shell N2 going from 7.143713 to 7.143713  like Cu1 in 0 and Cu0 in 1 0 1 
BK_L['Cu_G0']['Cu_G0']=[]
BK_T['Cu_G0']['Cu_G0']=[]
SM_L['Cu_G0']['Cu_G0']['SS']=[]
SM_T['Cu_G0']['Cu_G0']['SS']=[]
SM_L['Cu_G0']['Cu_G0']['SC']=[]
SM_T['Cu_G0']['Cu_G0']['SC']=[]
SM_L['Cu_G0']['Cu_G0']['CS']=[]
SM_T['Cu_G0']['Cu_G0']['CS']=[]
# XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
# Interactions between 'Cu_G0' and 'O_G0' 
# Shell N0 going from 1.890850 to 1.890850  like Cu1 in 0 and O5 in 1 0 0 
# Shell N1 going from 4.228069 to 4.228069  like Cu1 in 0 and O5 in 0 1 0 
# Shell N2 going from 5.672550 to 5.672550  like Cu1 in 0 and O5 in -1 0 0 
BK_L['Cu_G0']['O_G0']=[]
BK_T['Cu_G0']['O_G0']=[]
SM_L['Cu_G0']['O_G0']['SS']=[]
SM_T['Cu_G0']['O_G0']['SS']=[]
SM_L['Cu_G0']['O_G0']['SC']=[]
SM_T['Cu_G0']['O_G0']['SC']=[]
SM_L['Cu_G0']['O_G0']['CS']=[]
SM_T['Cu_G0']['O_G0']['CS']=[]
# just for symmetry 
SM_L['O_G0']['Cu_G0']=SM_L['Cu_G0']['O_G0']
SM_T['O_G0']['Cu_G0']=SM_T['Cu_G0']['O_G0']
BK_L['O_G0']['Cu_G0']=BK_L['Cu_G0']['O_G0']
BK_T['O_G0']['Cu_G0']=BK_T['Cu_G0']['O_G0']
# XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
# Interactions between 'Cu_G0' and 'O_G1' 
# Shell N0 going from 1.844219 to 1.844219  like Cu1 in 0 and O6 in 0 0 0 
# Shell N1 going from 4.207422 to 4.207422  like Cu1 in 0 and O7 in 1 0 0 
# Shell N2 going from 5.477251 to 5.477251  like Cu1 in 0 and O3 in 1 0 0 
BK_L['Cu_G0']['O_G1']=[]
BK_T['Cu_G0']['O_G1']=[]
SM_L['Cu_G0']['O_G1']['SS']=[]
SM_T['Cu_G0']['O_G1']['SS']=[]
SM_L['Cu_G0']['O_G1']['SC']=[]
SM_T['Cu_G0']['O_G1']['SC']=[]
SM_L['Cu_G0']['O_G1']['CS']=[]
SM_T['Cu_G0']['O_G1']['CS']=[]
# just for symmetry 
SM_L['O_G1']['Cu_G0']=SM_L['Cu_G0']['O_G1']
SM_T['O_G1']['Cu_G0']=SM_T['Cu_G0']['O_G1']
BK_L['O_G1']['Cu_G0']=BK_L['Cu_G0']['O_G1']
BK_T['O_G1']['Cu_G0']=BK_T['Cu_G0']['O_G1']
# XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
# Interactions between 'Cu_G0' and 'La_G0' 
# Shell N0 going from 3.248349 to 3.248349  like Cu1 in 0 and La0 in 1 0 0 
# Shell N1 going from 4.780131 to 4.780131  like Cu1 in 0 and La3 in 0 0 0 
# Shell N2 going from 6.095154 to 6.095154  like Cu1 in 0 and La3 in -1 0 0 
BK_L['Cu_G0']['La_G0']=[]
BK_T['Cu_G0']['La_G0']=[]
SM_L['Cu_G0']['La_G0']['SS']=[]
SM_T['Cu_G0']['La_G0']['SS']=[]
SM_L['Cu_G0']['La_G0']['SC']=[]
SM_T['Cu_G0']['La_G0']['SC']=[]
SM_L['Cu_G0']['La_G0']['CS']=[]
SM_T['Cu_G0']['La_G0']['CS']=[]
# just for symmetry 
SM_L['La_G0']['Cu_G0']=SM_L['Cu_G0']['La_G0']
SM_T['La_G0']['Cu_G0']=SM_T['Cu_G0']['La_G0']
BK_L['La_G0']['Cu_G0']=BK_L['Cu_G0']['La_G0']
BK_T['La_G0']['Cu_G0']=BK_T['Cu_G0']['La_G0']
# XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
# Interactions between 'O_G0' and 'O_G0' 
# Shell N0 going from 2.674066 to 2.674066  like O5 in 0 and O4 in -1 1 0 
# Shell N1 going from 3.781700 to 3.781700  like O5 in 0 and O5 in 0 1 0 
# Shell N2 going from 5.348131 to 5.348131  like O5 in 0 and O5 in -1 1 0 
BK_L['O_G0']['O_G0']=[]
BK_T['O_G0']['O_G0']=[]
SM_L['O_G0']['O_G0']['SS']=[]
SM_T['O_G0']['O_G0']['SS']=[]
SM_L['O_G0']['O_G0']['SC']=[]
SM_T['O_G0']['O_G0']['SC']=[]
SM_L['O_G0']['O_G0']['CS']=[]
SM_T['O_G0']['O_G0']['CS']=[]
# XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
# Interactions between 'O_G0' and 'O_G1' 
# Shell N0 going from 2.641298 to 2.641298  like O5 in 0 and O6 in -1 0 0 
# Shell N1 going from 4.612777 to 4.612777  like O5 in 0 and O7 in -1 1 0 
# Shell N2 going from 5.140522 to 5.140522  like O5 in 0 and O3 in 0 0 0 
BK_L['O_G0']['O_G1']=[]
BK_T['O_G0']['O_G1']=[]
SM_L['O_G0']['O_G1']['SS']=[]
SM_T['O_G0']['O_G1']['SS']=[]
SM_L['O_G0']['O_G1']['SC']=[]
SM_T['O_G0']['O_G1']['SC']=[]
SM_L['O_G0']['O_G1']['CS']=[]
SM_T['O_G0']['O_G1']['CS']=[]
# just for symmetry 
SM_L['O_G1']['O_G0']=SM_L['O_G0']['O_G1']
SM_T['O_G1']['O_G0']=SM_T['O_G0']['O_G1']
BK_L['O_G1']['O_G0']=BK_L['O_G0']['O_G1']
BK_T['O_G1']['O_G0']=BK_T['O_G0']['O_G1']
# XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
# Interactions between 'O_G0' and 'La_G0' 
# Shell N0 going from 2.641298 to 2.641298  like O5 in 0 and La0 in 0 0 0 
# Shell N1 going from 4.612777 to 4.612777  like O5 in 0 and La0 in -1 1 0 
# Shell N2 going from 5.140522 to 5.140522  like O5 in 0 and La3 in -1 0 0 
BK_L['O_G0']['La_G0']=[]
BK_T['O_G0']['La_G0']=[]
SM_L['O_G0']['La_G0']['SS']=[]
SM_T['O_G0']['La_G0']['SS']=[]
SM_L['O_G0']['La_G0']['SC']=[]
SM_T['O_G0']['La_G0']['SC']=[]
SM_L['O_G0']['La_G0']['CS']=[]
SM_T['O_G0']['La_G0']['CS']=[]
# just for symmetry 
SM_L['La_G0']['O_G0']=SM_L['O_G0']['La_G0']
SM_T['La_G0']['O_G0']=SM_T['O_G0']['La_G0']
BK_L['La_G0']['O_G0']=BK_L['O_G0']['La_G0']
BK_T['La_G0']['O_G0']=BK_T['O_G0']['La_G0']
# XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
# Interactions between 'O_G1' and 'O_G1' 
# Shell N0 going from 3.688438 to 3.688438  like O7 in 0 and O6 in 0 0 0 
# Shell N1 going from 3.781700 to 3.781700  like O7 in 0 and O7 in 1 0 0 
# Shell N2 going from 3.971172 to 3.971172  like O7 in 0 and O3 in 1 0 0 
BK_L['O_G1']['O_G1']=[]
BK_T['O_G1']['O_G1']=[]
SM_L['O_G1']['O_G1']['SS']=[]
SM_T['O_G1']['O_G1']['SS']=[]
SM_L['O_G1']['O_G1']['SC']=[]
SM_T['O_G1']['O_G1']['SC']=[]
SM_L['O_G1']['O_G1']['CS']=[]
SM_T['O_G1']['O_G1']['CS']=[]
# XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
# Interactions between 'O_G1' and 'La_G0' 
# Shell N0 going from 2.674066 to 2.674066  like O7 in 0 and La1 in 1 0 0 
# Shell N1 going from 2.935912 to 2.935912  like O7 in 0 and La3 in 0 0 0 
# Shell N2 going from 4.555788 to 4.555788  like O7 in 0 and La0 in 1 0 0 
BK_L['O_G1']['La_G0']=[]
BK_T['O_G1']['La_G0']=[]
SM_L['O_G1']['La_G0']['SS']=[]
SM_T['O_G1']['La_G0']['SS']=[]
SM_L['O_G1']['La_G0']['SC']=[]
SM_T['O_G1']['La_G0']['SC']=[]
SM_L['O_G1']['La_G0']['CS']=[]
SM_T['O_G1']['La_G0']['CS']=[]
# just for symmetry 
SM_L['La_G0']['O_G1']=SM_L['O_G1']['La_G0']
SM_T['La_G0']['O_G1']=SM_T['O_G1']['La_G0']
BK_L['La_G0']['O_G1']=BK_L['O_G1']['La_G0']
BK_T['La_G0']['O_G1']=BK_T['O_G1']['La_G0']
# XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
# Interactions between 'La_G0' and 'La_G0' 
# Shell N0 going from 3.688438 to 3.688438  like La2 in 0 and La3 in 0 0 -1 
# Shell N1 going from 3.781700 to 3.781700  like La3 in 0 and La3 in 1 0 0 
# Shell N2 going from 3.971172 to 3.971172  like La3 in 0 and La1 in 1 0 0 
BK_L['La_G0']['La_G0']=[]
BK_T['La_G0']['La_G0']=[]
SM_L['La_G0']['La_G0']['SS']=[]
SM_T['La_G0']['La_G0']['SS']=[]
SM_L['La_G0']['La_G0']['SC']=[]
SM_T['La_G0']['La_G0']['SC']=[]
SM_L['La_G0']['La_G0']['CS']=[]
SM_T['La_G0']['La_G0']['CS']=[]
