My Documents/Codes/MD++.svn/trunk/src/lattice.h File Reference

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Variables
const double	sc_basis [3] = {0,0,0}
const double	bcc_basis [6] = {0,0,0, .5,.5,.5}
const double	fcc_basis [12] = {0,0,0, .5,.5,0, 0,.5,.5, .5,0,.5}
const double	nacl_basis [24]
const double	dc_basis [24]
const double	betatin_basis [12]
const double	caf2_basis [36]
const double	hex_ortho_basis [12]
const double	wurtzite_basis [24]
const double	alpha_quartz_basis [54]
const double	beta_quartz_basis [54]
const double	tridymite_basis [72]
const double	cristobalite_basis [36]
const double	rhsige_basis [72]
const double	bc8_basis [48]
const double	ice_Ih_O_basis [24]
const double	ice_Ih_basis [72]
const double	A11_basis [24]
const int	cscl_species [2] = {0,1}
const int	betatin_2_species [4] = {0,1,0,1}
const int	zb_species [8] = {0,0,0,0,1,1,1,1}
const int	wurtzite_species [8] = {0,0,0,0,1,1,1,1}
const int	rhsige_species [24] = {0,0,0,0,1,1,1,1,0,0,0,0, 1,1,1,1,0,0,0,0,1,1,1,1}
const int	nacl_species [8] = {0,0,0,0,1,1,1,1}
const int	caf2_species [12] = {0,0,0,0,1,1,1,1,1,1,1,1}
const int	l12_species [4] = {1,0,0,0}
const int	l10_species [4] = {1,0,0,1}
const int	alpha_quartz_species [18]
const int	beta_quartz_species [18]
const int	tridymite_species [24]
const int	cristobalite_species [12]
const int	ice_Ih_species [24]

---

Variable Documentation

const double A11_basis[24]

Initial value:

       {0,  0.1549,0.0810, 0,  0.8451,0.9190, 0,  0.6549,0.4190, 0,  0.3451,0.5810,
        0.5,0.6549,0.0810, 0.5,0.3451,0.9190, 0.5,0.1549,0.4190, 0.5,0.8451,0.5810}

Definition at line 145 of file lattice.h.

const double alpha_quartz_basis[54]

Initial value:

 {
      0.2349500060,  -0.2349500060,   0.6666666667,  
      0.2349500060,   0.2349500060,   0.3333333333,  
      0.7349500060,   0.2650499940,   0.6666666667,  
      0.7349500060,  -0.2650499940,   0.3333333333,  
      0.0300999880,  -0.5000000000,   0.0000000000,  
      0.5300999880,   0.0000000000,   0.0000000000,  
      0.3410999924,  -0.0729999989,   0.7853999734,  
      0.3410999924,   0.0729999989,   0.2146000266,  
      0.8410999924,   0.4270000011,   0.7853999734,  
      0.2199500054,   0.3659500033,   0.1187333067,  
      0.4389500022,   0.2929500043,   0.5479333599,  
      0.4389500022,  -0.2929500043,   0.4520666401,  
      0.8410999924,  -0.4270000011,   0.2146000266,  
      0.2199500054,  -0.3659500033,   0.8812666933,  
      0.9389500022,   0.2070499957,   0.4520666401,  
      0.7199500054,  -0.1340499967,   0.1187333067,  
      0.7199500054,   0.1340499967,   0.8812666933,  
      0.9389500022,  -0.2070499957,   0.5479333599,  
    }

Definition at line 32 of file lattice.h.

const int alpha_quartz_species[18]

Initial value:

{0,0,0,0,0,0,
                                        1,1,1,1,1,1, 1,1,1,1,1,1}

Definition at line 159 of file lattice.h.

const double bc8_basis[48]

Initial value:

{0.1,0.1,0.1, -0.1,-0.1,-0.1, 0.1,-0.1,0.4, -0.1, 0.1,-0.4,
                                0.4,0.1,-0.1,-0.4,-0.1, 0.1,-0.1, 0.4,0.1,  0.1,-0.4,-0.1,
                                0.6,0.6,0.6,  0.4, 0.4, 0.4, 0.6, 0.4,0.9,  0.4, 0.6, 0.1,
                                0.9,0.6,0.4,  0.1, 0.4, 0.6, 0.4, 0.9,0.6,  0.6, 0.1, 0.4}

Definition at line 128 of file lattice.h.

const double bcc_basis[6] = {0,0,0, .5,.5,.5}

Definition at line 13 of file lattice.h.

const double beta_quartz_basis[54]

Initial value:

 {
      0.0000000000,  -0.5000000000,   0.3333333333,  
      0.5000000000,   0.0000000000,   0.3333333333,  
      0.2500000000,  -0.2500000000,   0.0000000000,  
      0.2500000000,   0.2500000000,   0.6666666667,  
      0.7500000000,   0.2500000000,   0.0000000000,  
      0.7500000000,  -0.2500000000,   0.6666666667,  
      0.0000000000,  -0.1969999969,   0.8333333333,  
      0.0000000000,   0.1969999969,   0.8333333333,  
      0.2954999954,   0.0984999985,   0.5000000000,  
      0.2954999954,  -0.0984999985,   0.1666666667,  
      0.5000000000,   0.3030000031,   0.8333333333,  
      0.2045000046,   0.4015000015,   0.5000000000,  
      0.7954999954,   0.4015000015,   0.1666666667,  
      0.5000000000,  -0.3030000031,   0.8333333333,  
      0.7954999954,  -0.4015000015,   0.5000000000,  
      0.2045000046,  -0.4015000015,   0.1666666667,  
      0.7045000046,  -0.0984999985,   0.5000000000,  
      0.7045000046,   0.0984999985,   0.1666666667  
    }

Definition at line 53 of file lattice.h.

const int beta_quartz_species[18]

Initial value:

{0,0,0,0,0,0,
                                       1,1,1,1,1,1, 1,1,1,1,1,1}

Definition at line 161 of file lattice.h.

const int betatin_2_species[4] = {0,1,0,1}

Definition at line 151 of file lattice.h.

const double betatin_basis[12]

Initial value:

{0,  0.75,0.125,  0,0.25, 0.875,
                                    0.5,0.25,0.625, 0.5,0.75,0.375}

Definition at line 19 of file lattice.h.

const double caf2_basis[36]

Initial value:

{0,0,0, .5,.5,0, 0,.5,.5, .5,0,.5,
             .25,.25,.25, .75,.75,.25, .25,.75,.75, .75,.25,.75,
             .75,.75,.75, .25,.25,.75, .75,.25,.25, .25,.75,.25 }

Definition at line 21 of file lattice.h.

const int caf2_species[12] = {0,0,0,0,1,1,1,1,1,1,1,1}

Definition at line 156 of file lattice.h.

const double cristobalite_basis[36]

Initial value:

 {
      0.3000400066,   0.3000400066,   0.0000000000,  
      0.1999599934,   0.8000400066,   0.2500000000,  
      0.8000400066,   0.1999599934,   0.7500000000,  
      0.6999599934,   0.6999599934,   0.5000000000,  
      0.2397599965,   0.1032399982,   0.1784400046,  
      0.3967600018,   0.7397599965,   0.4284400046,  
      0.6032399982,   0.2602400035,   0.9284400046,  
      0.2602400035,   0.6032399982,   0.0715599954,  
      0.7397599965,   0.3967600018,   0.5715599954,  
      0.1032399982,   0.2397599965,   0.8215599954,  
      0.7602400035,   0.8967600018,   0.6784400046,  
      0.8967600018,   0.7602400035,   0.3215599954  
    }

Definition at line 101 of file lattice.h.

const int cristobalite_species[12]

Initial value:

{0,0,0,0,
                                        1,1,1,1,1,1,1,1}

Definition at line 167 of file lattice.h.

const int cscl_species[2] = {0,1}

Definition at line 150 of file lattice.h.

const double dc_basis[24]

Initial value:

{0,0,0, .5,.5,0, 0,.5,.5, .5,0,.5,
             .25,.25,.25, .75,.75,.25, .25,.75,.75, .75,.25,.75}

Definition at line 17 of file lattice.h.

const double fcc_basis[12] = {0,0,0, .5,.5,0, 0,.5,.5, .5,0,.5}

Definition at line 14 of file lattice.h.

const double hex_ortho_basis[12]

Initial value:

{0,0,0, .5,.5,0, .5,.1666666667,.5, 
                                      0,.6666666667,.5}

Definition at line 26 of file lattice.h.

const double ice_Ih_basis[72]

Initial value:

      {0,0,0,    .5,.5,0,    .5,.1830127019,.5,   0,.6830127019,.5,  
       0,0,.625, .5,.5,.625, .5,.1830127019,.125, 0,.6830127019,.125,
       0.25,0.09150635095,0.0625, 0.75,0.09150635095,0.0625,
       0,   0,            0.8125, 0,   0.84150635095,0.0625,
       0.25,0.59150635095,0.0625, 0.75,0.59150635095,0.0625,
       0.50,0.50000000000,0.8125, 0.50,0.34150635095,0.0625,
       0.25,0.09150635095,0.5625, 0.75,0.09150635095,0.5625,
       0.50,0.34150635095,0.5625, 0.50,0.18301270190,0.3125,
       0.25,0.59150635095,0.5625, 0.75,0.59150635095,0.5625,
       0,   0.84150635095,0.5625, 0,   0.68301270190,0.3125, }

Definition at line 134 of file lattice.h.

const double ice_Ih_O_basis[24]

Initial value:

{0,0,0, .5,.5,0, .5,.1830127019,.5, 0,.6830127019,.5,
             0,0,.625, .5,.5,.625, .5,.1830127019,.125, 0,.6830127019,.125}

Definition at line 132 of file lattice.h.

const int ice_Ih_species[24]

Initial value:

{0,0,0,0,0,0,0,0,
                                  1,1,1,1,1,1,1,1, 1,1,1,1,1,1,1,1}

Definition at line 169 of file lattice.h.

const int l10_species[4] = {1,0,0,1}

Definition at line 158 of file lattice.h.

const int l12_species[4] = {1,0,0,0}

Definition at line 157 of file lattice.h.

const double nacl_basis[24]

Initial value:

{ 0,0,0, .5,.5,0, 0,.5,.5, .5,0,.5,
                                 .5,0,0,  0,.5,0, 0,0,.5, .5,.5,.5}

Definition at line 15 of file lattice.h.

const int nacl_species[8] = {0,0,0,0,1,1,1,1}

Definition at line 155 of file lattice.h.

const double rhsige_basis[72]

Initial value:

{0,  0,           0,            .5, .5,          0,               
                                   0,  0,           0.125,        .5, .5,          0.125,           
                                   0.5,0.1666666667,0.1666666667,  0, .6666666667, 0.1666666667,    
                                   0.5,0.1666666667,0.2916666667,  0, .6666666667, 0.2916666667,    
                                   0,  0.3333333333,0.3333333333,  .5,.8333333333, 0.3333333333,    
                                   0,  0.3333333333,0.4583333333,  .5,.8333333333, 0.4583333333,    
                                   0,  0,           0.5,          .5, .5,          0.5,             
                                   0,  0,           0.625,        .5, .5,          0.625,           
                                   0.5,0.1666666667,0.6666666667,  0, .6666666667, 0.6666666667,    
                                   0.5,0.1666666667,0.7916666667,  0, .6666666667, 0.7916666667,    
                                   0,  0.3333333333,0.8333333333,  .5,.8333333333, 0.8333333333,    
                                   0,  0.3333333333,0.9583333333,  .5,.8333333333, 0.9583333333 }

Definition at line 116 of file lattice.h.

const int rhsige_species[24] = {0,0,0,0,1,1,1,1,0,0,0,0, 1,1,1,1,0,0,0,0,1,1,1,1}

Definition at line 154 of file lattice.h.

const double sc_basis[3] = {0,0,0}

Definition at line 12 of file lattice.h.

const double tridymite_basis[72]

Initial value:

 {
   0.0000000000,   0.6666666667,   0.0619999990,  
   0.0000000000,   0.3333333333,  -0.0619999990,  
   0.0000000000,   0.3333333333,   0.5619999990,  
   0.0000000000,   0.6666666667,   0.4380000010,  
   0.5000000000,   0.8333333333,  -0.0619999990,  
   0.5000000000,   0.8333333333,   0.5619999990,  
   0.5000000000,   0.1666666667,   0.0619999990,  
   0.5000000000,   0.1666666667,   0.4380000010,  
   0.0000000000,   0.6666666667,   0.2500000000,  
   0.0000000000,   0.3333333333,   0.7500000000,  
   0.0000000000,   0.5000000000,   0.0000000000,  
   0.0000000000,   0.5000000000,   0.5000000000,  
   0.5000000000,   0.8333333333,   0.7500000000,  
   0.2500000000,   0.7500000000,   0.0000000000,  
   0.2500000000,   0.7500000000,   0.5000000000,  
   0.5000000000,   0.1666666667,   0.2500000000,  
   0.2500000000,   0.2500000000,   0.0000000000,  
   0.5000000000,   0.0000000000,   0.0000000000,  
   0.2500000000,   0.2500000000,   0.5000000000,  
   0.5000000000,   0.0000000000,   0.5000000000,  
   0.7500000000,   0.2500000000,   0.0000000000,  
   0.7500000000,   0.7500000000,   0.0000000000,  
   0.7500000000,   0.2500000000,   0.5000000000,  
   0.7500000000,   0.7500000000,   0.5000000000   
    }

Definition at line 74 of file lattice.h.

const int tridymite_species[24]

Initial value:

{0,0,0,0,0,0,0,0,
                                 1,1,1,1,1,1,1,1, 
                                 1,1,1,1,1,1,1,1}

Definition at line 163 of file lattice.h.

const double wurtzite_basis[24]

Initial value:

{0,0,0, .5,.5,0, .5,.1666666667,.5, 
                                     0,.6666666667,.5, .5,.1666666667,.125, 
                                     0,0,.625, .5,.5,.625, 0,.6666666667,
                                     .125}

Definition at line 28 of file lattice.h.

const int wurtzite_species[8] = {0,0,0,0,1,1,1,1}

Definition at line 153 of file lattice.h.

const int zb_species[8] = {0,0,0,0,1,1,1,1}

Definition at line 152 of file lattice.h.