/*============================================================
* Function computing G matrix for the system using circular truncation
@args:
nG: the user given nG, will be changed
reciprocalLattice: the reciprocal lattice
Gx_mat: the G matrix in x direction
Gy_mat: the G matrix in y direction
==============================================================*/
static void GSelCircular(
int& nG,
const Lattice& reciprocalLattice,
RCWArMatrix& Gx_mat,
RCWArMatrix& Gy_mat
){
double Lk[4] = {
reciprocalLattice.bx[0] / (2 * M_PI),
reciprocalLattice.bx[1] / (2 * M_PI),
reciprocalLattice.by[0] / (2 * M_PI),
reciprocalLattice.by[1] / (2 * M_PI),
};
const double u = hypot(Lk[0],Lk[1]);
const double v = hypot(Lk[2],Lk[3]);
const double u2 = Lk[0]*Lk[0] + Lk[1]*Lk[1];
const double v2 = Lk[2]*Lk[2] + Lk[3]*Lk[3];
const double uv = Lk[0]*Lk[2] + Lk[1]*Lk[3];
double Lkprod[3] = { u2, 2*uv, v2 };
const double uxv = fabs(Lk[0]*Lk[3] - Lk[1]*Lk[2]);
const double circ_area = nG * uxv;
const double circ_radius = sqrt(circ_area/M_PI) + u + v;
const int u_extent = 1+(int)(circ_radius/(u*sqrt(1.-uv*uv/(u2*v2))));
const int v_extent = 1+(int)(circ_radius/(v*sqrt(1.-uv*uv/(u2*v2))));
const int uext21 = 2*u_extent+1;
const int vext21 = 2*v_extent+1;
int *Gtemp = new int[2*uext21*vext21];
int i, j;
for(i = 0; i < uext21; ++i){
for(j = 0; j < vext21; ++j){
Gtemp[2*(i+j*uext21)+0] = i-u_extent;
Gtemp[2*(i+j*uext21)+1] = j-v_extent;
}
}
UTILITY::Sort(Gtemp, uext21*vext21, 2*sizeof(int), &Gcmp, &Lkprod[0]);
j = uext21*vext21;
if(nG < j){ j = nG; }
for(i = j; i > 0; --i){
if(!G_same(&Gtemp[2*(i-1)], &Gtemp[2*(i-0)], Lk)){
break;
}
}
nG = i;
Gx_mat.set_size(nG, 1);
Gy_mat.set_size(nG, 1);
for(i = 0; i < nG; ++i){
Gx_mat(i, 0) = Gtemp[2*i+0];
Gy_mat(i, 0) = Gtemp[2*i+1];
}
RCWArMatrix GxMat_temp = Gx_mat * reciprocalLattice.bx[0] + Gy_mat * reciprocalLattice.by[0];
Gy_mat = Gx_mat * reciprocalLattice.bx[1] + Gy_mat * reciprocalLattice.by[1];
Gx_mat = GxMat_temp;
delete [] Gtemp;
}
static int Gsel_circular(unsigned int *NG, const double Lk[4], int *G) {
// NG * |u x v| is approximately the area in k-space we will need cover
// with a circular disc. (u and v are the 2 shortest lattice vectors)
// From the area, we can find the radius (and round it up). Then, we
// can find the minimum extends in each of the two lattice directions.
const double u = hypot(Lk[0],Lk[1]);
const double v = hypot(Lk[2],Lk[3]);
const double u2 = Lk[0]*Lk[0] + Lk[1]*Lk[1];
const double v2 = Lk[2]*Lk[2] + Lk[3]*Lk[3];
const double uv = Lk[0]*Lk[2] + Lk[1]*Lk[3];
double Lkprod[3] = { u2, 2*uv, v2 };
const double uxv = fabs(Lk[0]*Lk[3] - Lk[1]*Lk[2]);
const double circ_area = (double)(*NG) * uxv;
const double circ_radius = sqrt(circ_area/M_PI) + u+v;
const int u_extent = 1+(int)(circ_radius/(u*sqrt(1.-uv*uv/(u2*v2))));
const int v_extent = 1+(int)(circ_radius/(v*sqrt(1.-uv*uv/(u2*v2))));
const int uext21 = 2*u_extent+1;
const int vext21 = 2*v_extent+1;
int *Gtemp = (int*)malloc(sizeof(int)*2*uext21*vext21);
int i, j;
for(i = 0; i < uext21; ++i) {
for(j = 0; j < vext21; ++j) {
Gtemp[2*(i+j*uext21)+0] = i-u_extent;
Gtemp[2*(i+j*uext21)+1] = j-v_extent;
}
}
sort(Gtemp, uext21*vext21, 2*sizeof(int), &Gcmp, &Lkprod[0]);
j = uext21*vext21;
if((int)*NG < j) {
j = *NG;
}
for(i = j; i > 0; --i) {
if(!G_same(&Gtemp[2*(i-1)], &Gtemp[2*(i-0)], Lk)) {
break;
}
}
*NG = i;
for(i = 0; i < (int)*NG; ++i) {
G[2*i+0] = Gtemp[2*i+0];
G[2*i+1] = Gtemp[2*i+1];
}
free(Gtemp);
return 0;
}
