# This first part is just an initialisation
# Edit below 
M_={}
Z_={}
Y_={}
K_={}
VWs_={}
LJs_={}
BMs_={}
BK_L={}
SM_L={}
BK_T={}
SM_T={}

Tens_P={}
Tens_S={}
Tens_T={}

BK_L['Co_G0']={}
SM_L['Co_G0']={}
BK_T['Co_G0']={}
SM_T['Co_G0']={}

Tens_P['Co_G0']={}
Tens_S['Co_G0']={}
Tens_T['Co_G0']={}
SM_L['Co_G0']['Co_G0']={}
SM_T['Co_G0']['Co_G0']={}

Tens_P['Co_G0']['Co_G0']={}
Tens_S['Co_G0']['Co_G0']={}
Tens_T['Co_G0']['Co_G0']={}

# HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH
# Edit the followin part
# Masses : M 

_mass_unit = 1.0 / 6.0221367e23  


M_['Co_G0']=58.9332  * _mass_unit

# Coulomb interaction : Z 
Z_['Co_G0']=0.0

# Shells Model : shell charge 
Y_['Co_G0']=0.0

# Shells Model : polarizability  
K_['Co_G0']=1000000.0

# Van der Walls  : sigma  
VW_V0=0.0
VWs_['Co_G0']=1.0

# Lenard Jones   : sigma  
LJ_V0=0.0
LJs_['Co_G0']=1.0

# Born-Mayer  : sigma  
BM_V0=0.0
BMs_['Co_G0']=1.0
# XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
# Interactions between 'Co_G0' and 'Co_G0' 
# Shell N0 going from 0.996332 to 0.996332  like Co1 in 0 and Co0 in 1 0 1 
# Shell N1 going from 1.000000 to 1.000000  like Co1 in 0 and Co1 in -1 1 0 
# Shell N2 going from 1.411622 to 1.411622  like Co1 in 0 and Co0 in -1 1 0 
# Shell N3 going from 1.624000 to 1.624000  like Co1 in 0 and Co1 in 0 0 1 
# Shell N4 going from 1.729936 to 1.729936  like Co1 in 0 and Co0 in 0 2 1 
# Shell N5 going from 1.732051 to 1.732051  like Co1 in 0 and Co1 in -2 1 0 
# Shell N6 going from 1.907191 to 1.907191  like Co1 in 0 and Co1 in 0 1 -1 
# Shell N7 going from 2.000000 to 2.000000  like Co1 in 0 and Co1 in 0 2 0 
BK_L['Co_G0']['Co_G0']=[]
BK_T['Co_G0']['Co_G0']=[]
SM_L['Co_G0']['Co_G0']['SS']=[]
SM_T['Co_G0']['Co_G0']['SS']=[]
SM_L['Co_G0']['Co_G0']['SC']=[]
SM_T['Co_G0']['Co_G0']['SC']=[]
SM_L['Co_G0']['Co_G0']['CS']=[]
SM_T['Co_G0']['Co_G0']['CS']=[]

# XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
# Tensorial Interactions between 'Co_G0' and 'Co_G0' 
# Shell N0 going from 0.996332 to 0.996332  like Co1 in 0 and Co0 in 1 0 1 
# Shell N1 going from 1.000000 to 1.000000  like Co1 in 0 and Co1 in -1 1 0 
# Shell N2 going from 1.411622 to 1.411622  like Co1 in 0 and Co0 in -1 1 0 
# Shell N3 going from 1.624000 to 1.624000  like Co1 in 0 and Co1 in 0 0 1 
# Shell N4 going from 1.729936 to 1.729936  like Co1 in 0 and Co0 in 0 2 1 
# Shell N5 going from 1.732051 to 1.732051  like Co1 in 0 and Co1 in -2 1 0 
# Shell N6 going from 1.907191 to 1.907191  like Co1 in 0 and Co1 in 0 1 -1 
# Shell N7 going from 2.000000 to 2.000000  like Co1 in 0 and Co1 in 0 2 0 

hcp_a=2.51
hcp_c=1.624*hcp_a

(a1,b1,g1,d1,
 a2,e2,b2,g2, 
 a3,b3,g3,d3)= [0]*12

(a1,b1,g1, 
 a2,b2,g2,e2,
 a3,b3,g3)=                  (    11925.5, 
                                  -1267.4,
                                  36831.4,
                                  -1819.8,
                                  40089.8,
                                   2171.9,
                                   1502.5,
                                    779.8,
                                    455.2,
                                  -3507.4)



Tens_P['Co_G0']['Co_G0']=[  [Numeric.array([     hcp_a/math.sqrt(3.0) , 0, hcp_c/2.0  ]    ),
                           Numeric.array([[a1,0 ,d1],
                                  [0 ,b1,0 ],
                                  [d1,0 ,g1]])
                          ], 
                          [Numeric.array([  0 , hcp_a , 0 ]    ),
                           Numeric.array([[a2  ,e2 ,0],
                                  [-e2 ,b2 ,0 ],
                                  [ 0  ,0 ,g2 ]])  
                          ], 
                          [Numeric.array([  -2*hcp_a/math.sqrt(3.0) , 0, hcp_c/2.0 ]    ),
                           Numeric.array([[a3  ,0  ,d3],
                                  [0   ,b3 ,0 ],
                                  [d3  ,0  ,g3 ]])  
                           ]
                        ]



(a1,b1,g1,d1,
 a2,e2,b2,g2, 
 a3,b3,g3,d3)= [0]*12


(g1)=(-0.0534)

Tens_S['Co_G0']['Co_G0']=[  [Numeric.array([     hcp_a/math.sqrt(3.0) , 0, hcp_c/2.0  ]    ),
                           Numeric.array([[a1,0 ,d1],
                                  [0 ,b1,0 ],
                                  [d1,0 ,g1]])
                          ], 
                          [Numeric.array([  0 , hcp_a , 0 ]    ),
                           Numeric.array([[a2  ,e2 ,0],
                                  [-e2 ,b2 ,0 ],
                                  [ 0  ,0 ,g2 ]])  
                          ], 
                          [Numeric.array([  -2*hcp_a/math.sqrt(3.0) , 0, hcp_c/2.0 ]    ),
                           Numeric.array([[a3  ,0  ,d3],
                                  [0   ,b3 ,0 ],
                                  [d3  ,0  ,g3 ]])  
                           ]
                        ]





(a1,b1,g1,d1,
 a2,e2,b2,g2, 
 a3,b3,g3,d3)= [0]*12


(g1,g2)=(21.70,9.79)



Tens_T['Co_G0']['Co_G0']=[  [Numeric.array([     hcp_a/math.sqrt(3.0) , 0, hcp_c/2.0  ]    ),
                           Numeric.array([[a1,0 ,d1],
                                  [0 ,b1,0 ],
                                  [d1,0 ,g1]])
                          ], 
                          [Numeric.array([  0 , hcp_a , 0 ]    ),
                           Numeric.array([[a2  ,e2 ,0],
                                  [-e2 ,b2 ,0 ],
                                  [ 0  ,0 ,g2 ]])  
                          ], 
                          [Numeric.array([  -2*hcp_a/math.sqrt(3.0) , 0, hcp_c/2.0 ]    ),
                           Numeric.array([[a3  ,0  ,d3],
                                  [0   ,b3 ,0 ],
                                  [d3  ,0  ,g3 ]])  
                           ]
                        ]









print Tens_P
print Tens_T
print Tens_S
















