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/**********************************************************************
FT_VNA.c:
FT_VNA.c is a subroutine to Fourier transform VNA potentials
Log of FT_VNA.c:
18/May/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_VNA()
{
int numprocs,myid,ID,tag=999;
int count,NumSpe;
int L,i,j;
int Lspe,spe,GL,Mul;
double Sr,Dr,Sk,Dk,kmin,kmax;
double norm_k,h,dum0;
double xmin,xmax,x,r,sum;
double sj,sy,sjp,syp;
double RGL[GL_Mesh + 2];
double SumTmp;
double tmp0,tmp1;
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_VNA> Fourier transform of VNA potentials\n");
/* allocate arrays */
tmp_SphB = (double*)malloc(sizeof(double)*3);
tmp_SphBp = (double*)malloc(sizeof(double)*3);
/* loop for Lspe */
for (Lspe=0; Lspe<MSpeciesNum; Lspe++){
spe = Species_Top[myid] + Lspe;
/****************************************************
\int jL(k*r)RL r^2 dr
****************************************************/
/* tabulation on Gauss-Legendre radial grid */
kmin = Radial_kmin;
kmax = PAO_Nkmax;
Sk = kmax + kmin;
Dk = kmax - kmin;
for (j=0; j<GL_Mesh; j++){
norm_k = 0.50*(Dk*GL_Abscissae[j] + Sk);
/**************************
trapezoidal rule
grid: r = x^2
dr = 2*x*dx
***************************/
xmin = sqrt(Spe_PAO_RV[spe][0]);
xmax = sqrt(Spe_Atom_Cut1[spe] + 0.5);
sum = 0.0;
h = (xmax - xmin)/(double)OneD_Grid;
for (i=0; i<=OneD_Grid; i++){
x = xmin + (double)i*h;
r = x*x;
Spherical_Bessel(norm_k*r,0,tmp_SphB,tmp_SphBp);
sj = tmp_SphB[0];
if (i==0 || i==OneD_Grid)
sum += r*r*x*sj*VNAF(spe,r);
else
sum += 2.0*r*r*x*sj*VNAF(spe,r);
}
sum = sum*h;
Spe_CrudeVNA_Bessel[spe][j] = sum;
GL_NormK[j] = norm_k;
}
}
/****************************************************
regenerate radial grids in the k-space
for the MPI calculation
****************************************************/
for (j=0; j<GL_Mesh; j++){
kmin = Radial_kmin;
kmax = PAO_Nkmax;
Sk = kmax + kmin;
Dk = kmax - kmin;
norm_k = 0.50*(Dk*GL_Abscissae[j] + Sk);
GL_NormK[j] = norm_k;
}
/***********************************************************
sending and receiving of Spe_CrudeVNA_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;
MPI_Bcast(&Spe_CrudeVNA_Bessel[spe][0],
GL_Mesh,MPI_DOUBLE,ID,mpi_comm_level1);
}
}
/* free arrays */
free(tmp_SphB);
free(tmp_SphBp);
/***********************************************************
elapsed time
***********************************************************/
dtime(&TEtime);
}
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