Lattice-Manipulation-Routines/getKmesh.m at master · DeepChoudhuri/Lattice-Manipulation-Routines · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
function getKmesh = getKmesh(kspacing,g)

    %A = getAhcp(a,c);
    A = load('A.out');
    a1 = A(1,:);
    a2 = A(2,:);
    a3 = A(3,:);

    b1cross = getCrossproduct(a2,a3);
    b1denom = getDotproduct(a1,b1cross);
    b1 = ((2*pi())/b1denom)*b1cross;

    b2cross = getCrossproduct(a3,a1);
    b2denom = getDotproduct(a2,b2cross);
    b2 = ((2*pi())/b2denom)*b2cross;

    b3cross = getCrossproduct(a1,a2);
    b3denom = getDotproduct(a3,b3cross);
    b3 = ((2*pi())/b3denom)*b3cross;

    b1mag = getDotproduct(b1,b1);
    b2mag = getDotproduct(b2,b2);
    b3mag = getDotproduct(b3,b3);

    if (g == 1)  % K mesh with gamma shift incase g =1
        printf("Gamma shift selected \n");
        M1 = sqrt(b1mag)/kspacing + 0.5;
        M2 = sqrt(b2mag)/kspacing + 0.5;
        M3 = sqrt(b3mag)/kspacing + 0.5;
    else  % NO gamma shift incase g anything other than 1
        printf("Gamma shift NOT selected \n");
        M1 = sqrt(b1mag)/kspacing;
        M2 = sqrt(b2mag)/kspacing;
        M3 = sqrt(b3mag)/kspacing;
    endif

    M = [int16(M1),int16(M2),int16(M3)];
    getKmesh = M;

endfunction