void TRAN_Add_ADensity_Lead(
MPI_Comm comm1,
int SpinP_switch,
int Ngrid1,
int Ngrid2,
int Ngrid3,
int My_NumGridB_AB,
double *ADensity_Grid_B)
#define grid_e_ref(i,j,k) ( ((i)-l1[0]) *Ngrid2*Ngrid3+(j)*Ngrid3+(k) )
{
int side,l1[2],N2D,GNs;
int i,j,k,spin,GN,BN_AB;
int myid,numprocs;
MPI_Comm_size(comm1,&numprocs);
MPI_Comm_rank(comm1,&myid);
if (myid==Host_ID){
printf("<TRAN_Add_ADensity_Lead>\n");
}
/* set N2D and GNs */
N2D = Ngrid1*Ngrid2;
GNs = ((myid*N2D+numprocs-1)/numprocs)*Ngrid3;
/***********************************************************
add contribution to atomic charge density from electrodes
side=0 -> left lead
side=1 -> right lead
***********************************************************/
for (side=0; side<=1; side++){
if (side==0){
l1[0] = 0;
l1[1] = TRAN_grid_bound[0];
}
else{
l1[0] = TRAN_grid_bound[1];
l1[1] = Ngrid1-1;
}
for (BN_AB=0; BN_AB<My_NumGridB_AB; BN_AB++){
GN = BN_AB + GNs;
i = GN/(Ngrid2*Ngrid3);
j = (GN - i*Ngrid2*Ngrid3)/Ngrid3;
k = GN - i*Ngrid2*Ngrid3 - j*Ngrid3;
if ( l1[0]<=i && i<=l1[1] ) {
ADensity_Grid_B[BN_AB] += ElectrodeADensity_Grid[side][ grid_e_ref(i,j,k) ];
}
}
}
}
static void TRAN_FFT_Electrode_Grid(MPI_Comm comm1, int isign)
/* #define grid_e_ref(i,j,k) ( (i)*Ngrid2*(l3[1]-l3[0]+1)+ (j)*(l3[1]-l3[0]+1) + (k)-l3[0] )
*#define fft2d_ref(i,j) ( (i)*Ngrid2+(j) )
*/
{
int side;
int i,j,k;
int l1[2];
#ifdef fftw2
fftwnd_plan p;
#else
fftw_plan p;
#endif
fftw_complex *in,*out;
double factor;
int myid;
MPI_Comm_rank(comm1,&myid);
if (print_stdout){
printf("TRAN_FFT_Electrode_Grid in\n");
}
/* allocation
* ElectrodedVHart_Grid_c is a global variable
* do not free these
*/
l1[0]= 0;
l1[1]= TRAN_grid_bound[0];
ElectrodedVHart_Grid_c[0]=(dcomplex*)malloc(sizeof(dcomplex)*Ngrid3*Ngrid2*(l1[1]-l1[0]+1) );
/* ElectrodedVHart_Grid_c = Vh_electrode(kx,ky, z=[0:TRAN_grid_bound[0]]), TRAN_grid_bound: integer */
l1[0]= TRAN_grid_bound[1];
l1[1]= Ngrid1-1;
ElectrodedVHart_Grid_c[1]=(dcomplex*)malloc(sizeof(dcomplex)*Ngrid3*Ngrid2*(l1[1]-l1[0]+1) );
/* ElectrodedVHart_Grid_c = Vh_electrode(kx,ky, z=[TRAN_grid_bound[1]:Ngrid3-1]), TRAN_grid_bound: integer */
/* allocation for fft ,
* free these at last
*/
#ifdef fftw2
in = (fftw_complex*)malloc(sizeof(fftw_complex)*Ngrid3*Ngrid2);
out = (fftw_complex*)malloc(sizeof(fftw_complex)*Ngrid3*Ngrid2);
#else
in = fftw_malloc(sizeof(fftw_complex)*Ngrid3*Ngrid2);
out = fftw_malloc(sizeof(fftw_complex)*Ngrid3*Ngrid2);
#endif
#ifdef fftw2
p=fftw2d_create_plan(Ngrid2,Ngrid3,isign,FFTW_ESTIMATE);
#else
p=fftw_plan_dft_2d(Ngrid2,Ngrid3,in,out,isign,FFTW_ESTIMATE);
#endif
/* left side */
side=0;
l1[0]= 0;
l1[1]= TRAN_grid_bound[0];
factor = 1.0/( (double)(Ngrid2*Ngrid3) ) ;
#define grid_e_ref(i,j,k) ( ( (i)-l1[0])*Ngrid2*Ngrid3+(j)*Ngrid3+(k) )
#define fft2d_ref(j,k) ( (j)*Ngrid3+ (k) )
for (i=l1[0];i<=l1[1];i++) {
for (j=0;j<Ngrid2;j++){
for (k=0;k<Ngrid3;k++) {
#ifdef fftw2
c_re(in[fft2d_ref(j,k)]) = ElectrodedVHart_Grid[side][grid_e_ref(i,j,k)];
c_im(in[fft2d_ref(j,k)]) = 0.0;
#else
in[fft2d_ref(j,k)][0]= ElectrodedVHart_Grid[side][grid_e_ref(i,j,k)];
in[fft2d_ref(j,k)][1]= 0.0;
#endif
}
}
#ifdef fftw2
fftwnd_one(p, in, out);
#else
fftw_execute(p);
#endif
for (j=0;j<Ngrid2;j++) {
for (k=0;k<Ngrid3;k++) {
#ifdef fftw2
ElectrodedVHart_Grid_c[side][grid_e_ref(i,j,k)].r = c_re(out[fft2d_ref(j,k)])*factor;
ElectrodedVHart_Grid_c[side][grid_e_ref(i,j,k)].i = c_im(out[fft2d_ref(j,k)])*factor;
#else
ElectrodedVHart_Grid_c[side][grid_e_ref(i,j,k)].r = out[fft2d_ref(j,k)][0]*factor;
ElectrodedVHart_Grid_c[side][grid_e_ref(i,j,k)].i = out[fft2d_ref(j,k)][1]*factor;
#endif
}
}
} /* k */
#ifdef DEBUG
/*debug*/
{ char name[100];int i; double R[4]; for(i=1;i<=3;i++) R[i]=0.0;
sprintf(name,"ElectrodedVHart_Grid_c_lr.%d",myid);
TRAN_Print_Grid_c(name,"ElectrodedVHart_Grid_c_li",
Grid_Origin, gtv, l1[1]-l1[0]+1,Ngrid2, 0, Ngrid3-1, R, ElectrodedVHart_Grid_c[side]);
}
#endif
/* right side */
side=1;
l1[0]= TRAN_grid_bound[1];
l1[1]= Ngrid1-1;
factor = 1.0/( (double) Ngrid2*Ngrid3 );
for (i=l1[0];i<=l1[1];i++) {
for (j=0;j<Ngrid2;j++) {
for (k=0;k<Ngrid3;k++) {
#ifdef fftw2
c_re(in[fft2d_ref(j,k)]) = ElectrodedVHart_Grid[side][grid_e_ref(i,j,k)];
c_im(in[fft2d_ref(j,k)]) = 0.0;
#else
in[fft2d_ref(j,k)][0]= ElectrodedVHart_Grid[side][grid_e_ref(i,j,k)];
in[fft2d_ref(j,k)][1]= 0.0;
#endif
}
}
#ifdef fftw2
fftwnd_one(p, in, out);
#else
fftw_execute(p);
#endif
for (j=0;j<Ngrid2;j++) {
for (k=0;k<Ngrid3;k++) {
#ifdef fftw2
ElectrodedVHart_Grid_c[side][grid_e_ref(i,j,k)].r = c_re(out[fft2d_ref(j,k)])*factor;
ElectrodedVHart_Grid_c[side][grid_e_ref(i,j,k)].i = c_im(out[fft2d_ref(j,k)])*factor;
#else
ElectrodedVHart_Grid_c[side][grid_e_ref(i,j,k)].r = out[fft2d_ref(j,k)][0]*factor;
ElectrodedVHart_Grid_c[side][grid_e_ref(i,j,k)].i = out[fft2d_ref(j,k)][1]*factor;
#endif
}
}
} /* k */
#ifdef DEBUG
/*debug*/
{ char name[100];int i; double R[4]; for(i=1;i<=3;i++) R[i]=0.0;
sprintf(name,"ElectrodedVHart_Grid_c_rr.%d",myid);
TRAN_Print_Grid_c(name,"ElectrodedVHart_Grid_c_ri",
Grid_Origin, gtv,l1[1]-l1[0]+1,Ngrid2, 0, Ngrid3-1, R, ElectrodedVHart_Grid_c[side]);
}
#endif
#ifdef fftw2
fftwnd_destroy_plan(p);
#else
fftw_destroy_plan(p);
#endif
#ifdef fftw2
free(out);
free(in);
#else
fftw_free(out);
fftw_free(in);
#endif
if (print_stdout){
printf("TRAN_FFT_Electrode_Grid out\n");
}
}
