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/**********************************************************************
FT_PAO.c:
FT_PAO.c is a subroutine to Fourier transform pseudo atomic
orbitals.
Log of FT_PAO.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_PAO()
{
int numprocs,myid,ID,tag=999;
int count,NumSpe;
int i,kj,num_k;
int Lspe,spe,GL,Mul;
double dk,norm_k,h;
double rmin,rmax,r,sum;
double sj,sy,sjp,syp;
double Sr,Dr,dum0;
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_PAO> Fourier transform of pseudo atomic orbitals\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 */
SphB = (double**)malloc(sizeof(double*)*(Spe_MaxL_Basis[spe]+3));
for(GL=0; GL<(Spe_MaxL_Basis[spe]+3); GL++){
SphB[GL] = (double*)malloc(sizeof(double)*(OneD_Grid+1));
}
SphBp = (double**)malloc(sizeof(double*)*(Spe_MaxL_Basis[spe]+3));
for(GL=0; GL<(Spe_MaxL_Basis[spe]+3); GL++){
SphBp[GL] = (double*)malloc(sizeof(double)*(OneD_Grid+1));
}
tmp_SphB = (double*)malloc(sizeof(double)*(Spe_MaxL_Basis[spe]+3));
tmp_SphBp = (double*)malloc(sizeof(double)*(Spe_MaxL_Basis[spe]+3));
/* kj loop */
for (kj=0; kj<num_k; kj++){
norm_k = (double)kj*dk;
/* calculate SphB */
rmin = Spe_PAO_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,Spe_MaxL_Basis[spe],tmp_SphB,tmp_SphBp);
for(GL=0; GL<=Spe_MaxL_Basis[spe]; GL++){
SphB[GL][i] = tmp_SphB[GL];
SphBp[GL][i] = tmp_SphBp[GL];
}
}
/* loof for GL and Mul */
for (GL=0; GL<=Spe_MaxL_Basis[spe]; GL++){
for (Mul=0; Mul<Spe_Num_Basis[spe][GL]; Mul++){
/****************************************************
\int jL(k*r)RL r^2 dr
****************************************************/
/* trapezoidal rule */
rmin = Spe_PAO_RV[spe][0];
rmax = Spe_Atom_Cut1[spe] + 0.5;
sum = 0.0;
h = (rmax - rmin)/(double)OneD_Grid;
for (i=0; i<=OneD_Grid; i++){
r = rmin + (double)i*h;
sj = SphB[GL][i];
if (i==0 || i==OneD_Grid)
sum += 0.5*r*r*RadialF(spe,GL,Mul,r)*sj;
else
sum += r*r*RadialF(spe,GL,Mul,r)*sj;
}
sum = sum*h;
Spe_RF_Bessel[spe][GL][Mul][kj] = sum;
NormK[kj] = norm_k;
} /* Mul */
} /* GL */
} /* kj */
/* free SphB and SphBp */
for(GL=0; GL<(Spe_MaxL_Basis[spe]+3); GL++){
free(SphB[GL]);
}
free(SphB);
for(GL=0; GL<(Spe_MaxL_Basis[spe]+3); GL++){
free(SphBp[GL]);
}
free(SphBp);
free(tmp_SphB);
free(tmp_SphBp);
} /* Lspe */
/****************************************************
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 (GL=0; GL<=Spe_MaxL_Basis[spe]; GL++){
for (Mul=0; Mul<Spe_Num_Basis[spe][GL]; Mul++){
MPI_Bcast(&Spe_RF_Bessel[spe][GL][Mul][0],
List_YOUSO[15],MPI_DOUBLE,ID, mpi_comm_level1);
}
}
}
}
/***********************************************************
elapsed time
***********************************************************/
dtime(&TEtime);
}
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