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/**********************************************************************
FT_ProExpn_VNA.c:
FT_ProExpn_VNA.c is a subroutine to Fourier transform
VNA separable projectors.
Log of FT_ProExpn_VNA.c:
7/Apr/2004 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_ProExpn_VNA()
{
int numprocs,myid,ID,tag=999;
int count,NumSpe;
int L,i,kj,num_k;
int Lspe,spe,GL,Mul;
double Sr,Dr;
double dk,norm_k,h,dum0;
double rmin,rmax,r,sum;
double kmin,kmax,Sk,Dk;
double sj,sy,sjp,syp;
double RGL[GL_Mesh + 2];
double *SumTmp;
double tmp0,tmp1;
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_ProExpn_VNA> Fourier transform of VNA separable projectors\n");
for (Lspe=0; Lspe<MSpeciesNum; Lspe++){
spe = Species_Top[myid] + Lspe;
/* initalize */
rmin = Spe_VPS_RV[spe][0];
rmax = Spe_Atom_Cut1[spe] + 0.5;
Sr = rmax + rmin;
Dr = rmax - rmin;
for (i=0; i<GL_Mesh; i++){
RGL[i] = 0.50*(Dr*GL_Abscissae[i] + Sr);
}
num_k = Ngrid_NormK;
dk = PAO_Nkmax/(double)num_k;
/* allocate SphB and SphBp */
SumTmp = (double*)malloc(sizeof(double)*List_YOUSO[34]);
SphB = (double**)malloc(sizeof(double*)*(List_YOUSO[35]+3));
for(L=0; L<(List_YOUSO[35]+3); L++){
SphB[L] = (double*)malloc(sizeof(double)*GL_Mesh);
}
SphBp = (double**)malloc(sizeof(double*)*(List_YOUSO[35]+3));
for(L=0; L<(List_YOUSO[35]+3); L++){
SphBp[L] = (double*)malloc(sizeof(double)*GL_Mesh);
}
tmp_SphB = (double*)malloc(sizeof(double)*(List_YOUSO[35]+3));
tmp_SphBp = (double*)malloc(sizeof(double)*(List_YOUSO[35]+3));
/* tabulation on Gauss-Legendre radial grid */
kmin = Radial_kmin;
kmax = PAO_Nkmax;
Sk = kmax + kmin;
Dk = kmax - kmin;
/* loop for kj */
for (kj=0; kj<GL_Mesh; kj++){
norm_k = 0.50*(Dk*GL_Abscissae[kj] + Sk);
/* calculate SphB */
for (i=0; i<GL_Mesh; i++){
r = RGL[i];
Spherical_Bessel(norm_k*r,List_YOUSO[35],tmp_SphB,tmp_SphBp);
for(L=0; L<=List_YOUSO[35]; L++){
SphB[L][i] = tmp_SphB[L];
SphBp[L][i] = tmp_SphBp[L];
}
}
/* loop for L */
for (L=0; L<=List_YOUSO[35]; L++){
/****************************************************
\int jL(k*r)RL r^2 dr
****************************************************/
for (Mul=0; Mul<List_YOUSO[34]; Mul++) SumTmp[Mul] = 0.0;
/* Gauss-Legendre quadrature */
for (i=0; i<GL_Mesh; i++){
r = RGL[i];
sj = SphB[L][i];
tmp0 = r*r*GL_Weight[i]*sj;
for (Mul=0; Mul<List_YOUSO[34]; Mul++){
dum0 = PhiF(r, Projector_VNA[spe][L][Mul], Spe_VPS_RV[spe], Spe_Num_Mesh_VPS[spe]);
SumTmp[Mul] += dum0*tmp0;
}
}
for (Mul=0; Mul<List_YOUSO[34]; Mul++){
Spe_VNA_Bessel[spe][L][Mul][kj] = 0.5*Dr*SumTmp[Mul];
}
GL_NormK[kj] = norm_k;
} /* L */
} /* kj */
/* free SphB and SphBp */
free(SumTmp);
for(L=0; L<(List_YOUSO[35]+3); L++){
free(SphB[L]);
}
free(SphB);
for(L=0; L<(List_YOUSO[35]+3); L++){
free(SphBp[L]);
}
free(SphBp);
free(tmp_SphB);
free(tmp_SphBp);
} /* Lspe */
/****************************************************
regenerate radial grids in the k-space
for the MPI calculation
****************************************************/
for (kj=0; kj<GL_Mesh; kj++){
kmin = Radial_kmin;
kmax = PAO_Nkmax;
Sk = kmax + kmin;
Dk = kmax - kmin;
norm_k = 0.50*(Dk*GL_Abscissae[kj] + Sk);
GL_NormK[kj] = norm_k;
}
/***********************************************************
sending and receiving of Spe_VNA_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 (L=0; L<=List_YOUSO[35]; L++){
for (Mul=0; Mul<List_YOUSO[34]; Mul++){
MPI_Bcast(&Spe_VNA_Bessel[spe][L][Mul][0],
GL_Mesh,MPI_DOUBLE,ID,mpi_comm_level1);
}
}
}
}
/***********************************************************
elapsed time
***********************************************************/
dtime(&TEtime);
}
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