9 |
|
CubicLattice::CubicLattice(){ |
10 |
|
latticeParam = 1.0; |
11 |
|
|
12 |
< |
cellLen.x = latticeParam; |
13 |
< |
cellLen.y = latticeParam; |
14 |
< |
cellLen.z = latticeParam; |
12 |
> |
cellLen[0] = latticeParam; |
13 |
> |
cellLen[1] = latticeParam; |
14 |
> |
cellLen[2] = latticeParam; |
15 |
|
|
16 |
|
} |
17 |
|
|
18 |
|
std::vector<double> CubicLattice::getLatticeConstant(){ |
19 |
|
std::vector<double> lc; |
20 |
|
|
21 |
< |
lc.push_back(cellLen.x); |
21 |
> |
lc.push_back(cellLen.x()); |
22 |
|
return lc; |
23 |
|
} |
24 |
|
|
34 |
|
|
35 |
|
latticeParam = lc[0]; |
36 |
|
|
37 |
< |
cellLen.x = latticeParam; |
38 |
< |
cellLen.y = latticeParam; |
39 |
< |
cellLen.z = latticeParam; |
37 |
> |
cellLen[0] = latticeParam; |
38 |
> |
cellLen[1] = latticeParam; |
39 |
> |
cellLen[2] = latticeParam; |
40 |
|
|
41 |
|
update(); |
42 |
|
} |
58 |
|
oneOverRoot3 = 1.0 / sqrt(3.0); |
59 |
|
|
60 |
|
// Molecule 1 |
61 |
< |
cellSitesPos[0].x = 0.0; |
62 |
< |
cellSitesPos[0].y = 0.0; |
63 |
< |
cellSitesPos[0].z = 0.0; |
61 |
> |
cellSitesPos[0][0] = 0.0; |
62 |
> |
cellSitesPos[0][1] = 0.0; |
63 |
> |
cellSitesPos[0][2] = 0.0; |
64 |
|
|
65 |
< |
cellSitesOrt[0].x = oneOverRoot3; |
66 |
< |
cellSitesOrt[0].y = oneOverRoot3; |
67 |
< |
cellSitesOrt[0].z = oneOverRoot3; |
65 |
> |
cellSitesOrt[0][0] = oneOverRoot3; |
66 |
> |
cellSitesOrt[0][1] = oneOverRoot3; |
67 |
> |
cellSitesOrt[0][2] = oneOverRoot3; |
68 |
|
|
69 |
|
// Molecule 2 |
70 |
< |
cellSitesPos[1].x = 0.0; |
71 |
< |
cellSitesPos[1].y = cellLenOver2; |
72 |
< |
cellSitesPos[1].z = cellLenOver2; |
70 |
> |
cellSitesPos[1][0] = 0.0; |
71 |
> |
cellSitesPos[1][1] = cellLenOver2; |
72 |
> |
cellSitesPos[1][2] = cellLenOver2; |
73 |
|
|
74 |
< |
cellSitesOrt[1].x = -oneOverRoot3; |
75 |
< |
cellSitesOrt[1].y = oneOverRoot3; |
76 |
< |
cellSitesOrt[1].z = -oneOverRoot3; |
74 |
> |
cellSitesOrt[1][0] = -oneOverRoot3; |
75 |
> |
cellSitesOrt[1][1] = oneOverRoot3; |
76 |
> |
cellSitesOrt[1][2] = -oneOverRoot3; |
77 |
|
|
78 |
|
// Molecule 3 |
79 |
< |
cellSitesPos[2].x = cellLenOver2; |
80 |
< |
cellSitesPos[2].y = cellLenOver2; |
81 |
< |
cellSitesPos[2].z = 0.0; |
79 |
> |
cellSitesPos[2][0] = cellLenOver2; |
80 |
> |
cellSitesPos[2][1] = cellLenOver2; |
81 |
> |
cellSitesPos[2][2] = 0.0; |
82 |
|
|
83 |
< |
cellSitesOrt[2].x = oneOverRoot3; |
84 |
< |
cellSitesOrt[2].y = -oneOverRoot3; |
85 |
< |
cellSitesOrt[2].z = -oneOverRoot3; |
83 |
> |
cellSitesOrt[2][0] = oneOverRoot3; |
84 |
> |
cellSitesOrt[2][1] = -oneOverRoot3; |
85 |
> |
cellSitesOrt[2][2] = -oneOverRoot3; |
86 |
|
|
87 |
|
// Molecule 4 |
88 |
|
|
89 |
< |
cellSitesPos[3].x = cellLenOver2; |
90 |
< |
cellSitesPos[3].y = 0.0; |
91 |
< |
cellSitesPos[3].z = cellLenOver2; |
89 |
> |
cellSitesPos[3][0] = cellLenOver2; |
90 |
> |
cellSitesPos[3][1] = 0.0; |
91 |
> |
cellSitesPos[3][2] = cellLenOver2; |
92 |
|
|
93 |
< |
cellSitesOrt[3].x = -oneOverRoot3; |
94 |
< |
cellSitesOrt[3].y = oneOverRoot3; |
95 |
< |
cellSitesOrt[3].z = oneOverRoot3; |
93 |
> |
cellSitesOrt[3][0] = -oneOverRoot3; |
94 |
> |
cellSitesOrt[3][1] = oneOverRoot3; |
95 |
> |
cellSitesOrt[3][2] = oneOverRoot3; |
96 |
|
} |
97 |
|
|
98 |
|
} |