1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
|
/**********************************************************************
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
#ifdef noomp
#include "mimic_omp.h"
#else
#include <omp.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;
double tmp0,tmp1;
double *tmp_SphB,*tmp_SphBp;
double TStime, TEtime;
/* for MPI */
MPI_Status stat;
MPI_Request request;
/* for OpenMP */
int OMPID,Nthrds,Nprocs;
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");
/* 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;
xmin = sqrt(Spe_PAO_RV[spe][0]);
xmax = sqrt(Spe_Atom_Cut1[spe] + 0.5);
h = (xmax - xmin)/(double)OneD_Grid;
/* loop for j */
#pragma omp parallel shared(spe,Dk,Sk,GL_Abscissae,xmin,xmax,h,OneD_Grid,Spe_CrudeVNA_Bessel) private(OMPID,Nthrds,Nprocs,j,norm_k,sum,x,r,i,tmp_SphB,tmp_SphBp,sj)
{
/* allocate arrays */
tmp_SphB = (double*)malloc(sizeof(double)*3);
tmp_SphBp = (double*)malloc(sizeof(double)*3);
/* get info. on OpenMP */
OMPID = omp_get_thread_num();
Nthrds = omp_get_num_threads();
Nprocs = omp_get_num_procs();
for ( j=OMPID; j<GL_Mesh; j+=Nthrds ){
norm_k = 0.50*(Dk*GL_Abscissae[j] + Sk);
/**************************
trapezoidal rule
grid: r = x^2
dr = 2*x*dx
***************************/
sum = 0.0;
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;
} /* j */
/* free arrays */
free(tmp_SphB);
free(tmp_SphBp);
#pragma omp flush(Spe_CrudeVNA_Bessel)
} /* #pragma omp parallel */
} /* Lspe */
/****************************************************
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);
}
}
/***********************************************************
elapsed time
***********************************************************/
dtime(&TEtime);
/*
printf("myid=%2d Elapsed Time (s) = %15.12f\n",myid,TEtime-TStime);
MPI_Finalize();
exit(0);
*/
}
|
