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
|
/**********************************************************************
xyz2spherical.c:
xyz2spherical.c is a subrutine to transform xyz coordinates to
sherical coordinates
Log of xyz2spherical.c:
22/Nov/2001 Released by T.Ozaki
***********************************************************************/
#include <stdio.h>
#include <math.h>
#include "openmx_common.h"
void xyz2spherical(double x, double y, double z,
double xo, double yo, double zo,
double S_coordinate[3])
{
double dx,dy,dz,r,r1,theta,phi,dum,dum1,Min_r;
Min_r = 10e-15;
dx = x - xo;
dy = y - yo;
dz = z - zo;
dum = dx*dx + dy*dy;
r = sqrt(dum + dz*dz);
r1 = sqrt(dum);
if (Min_r<=r){
if (r<fabs(dz))
dum1 = sgn(dz)*1.0;
else
dum1 = dz/r;
theta = acos(dum1);
if (Min_r<=r1){
if (0.0<=dx){
if (r1<fabs(dy))
dum1 = sgn(dy)*1.0;
else
dum1 = dy/r1;
phi = asin(dum1);
}
else{
if (r1<fabs(dy))
dum1 = sgn(dy)*1.0;
else
dum1 = dy/r1;
phi = PI - asin(dum1);
}
}
else{
phi = 0.0;
}
}
else{
theta = 0.5*PI;
phi = 0.0;
}
S_coordinate[0] = r;
S_coordinate[1] = theta;
S_coordinate[2] = phi;
}
|
