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/**********************************************************************
FT_NLP.c:
FT_NLP.c is a subroutine to Fourier transform projectors
of nonlocal potentials.
Log of FT_NLP.c:
15/Sep/2002 Released by T.Ozaki
***********************************************************************/
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include <time.h>
#include "openmx_common.h"
#ifdef nompi
#include "mimic_mpi.h"
#else
#include "mpi.h"
#endif
void FT_NLP()
{
int numprocs,myid,ID,tag=999;
int count,NumSpe;
int i,kj,num_k,so;
int Lspe,spe,L,GL,MaxGL;
double dk,norm_k;
double rmin,rmax,r,sum[2];
double sj,sy,sjp,syp,h;
double **SphB,**SphBp;
double *tmp_SphB,*tmp_SphBp;
double TStime, TEtime;
MPI_Status stat;
MPI_Request request;
dtime(&TStime);
/* MPI */
MPI_Comm_size(mpi_comm_level1,&numprocs);
MPI_Comm_rank(mpi_comm_level1,&myid);
if (myid==Host_ID) printf("<FT_NLP> Fourier transform of non-local projectors\n");
for (Lspe=0; Lspe<MSpeciesNum; Lspe++){
spe = Species_Top[myid] + Lspe;
num_k = Ngrid_NormK;
dk = PAO_Nkmax/(double)num_k;
/* allocate SphB and SphBp */
MaxGL = -1;
for (L=1; L<=Spe_Num_RVPS[spe]; L++){
GL = Spe_VPS_List[spe][L];
if (MaxGL<GL) MaxGL = GL;
}
SphB = (double**)malloc(sizeof(double*)*(MaxGL+3));
for(GL=0; GL<(MaxGL+3); GL++){
SphB[GL] = (double*)malloc(sizeof(double)*(OneD_Grid+1));
}
SphBp = (double**)malloc(sizeof(double*)*(MaxGL+3));
for(GL=0; GL<(MaxGL+3); GL++){
SphBp[GL] = (double*)malloc(sizeof(double)*(OneD_Grid+1));
}
tmp_SphB = (double*)malloc(sizeof(double)*(MaxGL+3));
tmp_SphBp = (double*)malloc(sizeof(double)*(MaxGL+3));
/* kj loop */
for (kj=0; kj<num_k; kj++){
norm_k = (double)kj*dk;
/* calculate SphB */
rmin = Spe_VPS_RV[spe][0];
rmax = Spe_Atom_Cut1[spe] + 0.5;
h = (rmax - rmin)/(double)OneD_Grid;
for (i=0; i<=OneD_Grid; i++){
r = rmin + (double)i*h;
Spherical_Bessel(norm_k*r,MaxGL,tmp_SphB,tmp_SphBp);
for(GL=0; GL<=MaxGL; GL++){
SphB[GL][i] = tmp_SphB[GL];
SphBp[GL][i] = tmp_SphBp[GL];
}
}
/* loof for L */
for (L=1; L<=Spe_Num_RVPS[spe]; L++){
GL = Spe_VPS_List[spe][L];
/****************************************************
\int jL(k*r)*RL*r^2 dr
****************************************************/
sum[0] = 0.0;
sum[1] = 0.0;
h = (rmax - rmin)/(double)OneD_Grid;
for (i=0; i<=OneD_Grid; i++){
r = rmin + (double)i*h;
sj = SphB[GL][i];
for (so=0; so<=VPS_j_dependency[spe]; so++){
if (i==0 || i==OneD_Grid)
sum[so] += 0.5*r*r*Nonlocal_RadialF(spe,L-1,so,r)*sj;
else
sum[so] += r*r*Nonlocal_RadialF(spe,L-1,so,r)*sj;
}
}
for (so=0; so<=VPS_j_dependency[spe]; so++){
Spe_NLRF_Bessel[so][spe][L][kj] = sum[so]*h;
}
NormK[kj] = norm_k;
} /* L */
} /* kj */
/* free arrays */
for(GL=0; GL<(MaxGL+3); GL++){
free(SphB[GL]);
}
free(SphB);
for(GL=0; GL<(MaxGL+3); GL++){
free(SphBp[GL]);
}
free(SphBp);
free(tmp_SphB);
free(tmp_SphBp);
} /* Lspe */
/****************************************************
Remedy for MSpeciesNum==0
generate radial grids in the k-space
****************************************************/
dk = PAO_Nkmax/(double)Ngrid_NormK;
for (i=0; i<Ngrid_NormK; i++){
NormK[i] = (double)i*dk;
}
/***********************************************************
sending and receiving of Spe_RF_Bessel by MPI
***********************************************************/
for (ID=0; ID<Num_Procs2; ID++){
NumSpe = Species_End[ID] - Species_Top[ID] + 1;
for (Lspe=0; Lspe<NumSpe; Lspe++){
spe = Species_Top[ID] + Lspe;
for (so=0; so<=VPS_j_dependency[spe]; so++){
for (L=1; L<=Spe_Num_RVPS[spe]; L++){
MPI_Bcast(&Spe_NLRF_Bessel[so][spe][L][0],
List_YOUSO[15],MPI_DOUBLE,ID,mpi_comm_level1);
}
}
}
}
/***********************************************************
elapsed time
***********************************************************/
dtime(&TEtime);
}
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