| 3 |
|
#include "pcwin.h" |
| 4 |
|
#include "pcmod.h" |
| 5 |
|
#include "bonds_ff.h" |
| 6 |
+ |
#include "dipmom.h" |
| 7 |
|
|
| 7 |
– |
EXTERN struct t_dipolemom { |
| 8 |
– |
double total, xdipole, ydipole, zdipole; |
| 9 |
– |
} dipolemom; |
| 10 |
– |
struct t_quadmom { |
| 11 |
– |
double xx,xy,xz,yx,yy,yz,zx,zy,zz; |
| 12 |
– |
} quadmom; |
| 8 |
|
|
| 9 |
< |
|
| 10 |
< |
void charge_dipole(void); |
| 16 |
< |
void dipole_dipole(void); |
| 17 |
< |
void vibcharge_dipole(double **); |
| 18 |
< |
void vibdipole_dipole(double **); |
| 9 |
> |
static void vibcharge_dipole(double **); |
| 10 |
> |
static void vibdipole_dipole(double **); |
| 11 |
|
|
| 12 |
|
void charge_dipole(void) |
| 13 |
|
{ |
| 109 |
|
} |
| 110 |
|
dipolemom.xdipole = xsum*debye; |
| 111 |
|
dipolemom.ydipole = ysum*debye; |
| 112 |
< |
dipolemom.zdipole = zsum*debye; |
| 121 |
< |
// quadrapole moment |
| 122 |
< |
xsum = 0.0; |
| 123 |
< |
ysum = 0.0; |
| 124 |
< |
zsum = 0.0; |
| 125 |
< |
xy = xz = yx = yz = zx = zy = 0.0; |
| 126 |
< |
for(i=1; i <= natom; i++) |
| 127 |
< |
{ |
| 128 |
< |
xsum += (acoord[i][0]-xcenter)*(acoord[i][0]-xcenter)*atom[i].charge; |
| 129 |
< |
ysum += (acoord[i][1]-ycenter)*(acoord[i][1]-ycenter)*atom[i].charge; |
| 130 |
< |
zsum += (acoord[i][2]-zcenter)*(acoord[i][2]-zcenter)*atom[i].charge; |
| 131 |
< |
xy += (acoord[i][0]-xcenter)*(acoord[i][1]-ycenter)*atom[i].charge; |
| 132 |
< |
xz += (acoord[i][0]-xcenter)*(acoord[i][2]-zcenter)*atom[i].charge; |
| 133 |
< |
yx += (acoord[i][1]-ycenter)*(acoord[i][0]-xcenter)*atom[i].charge; |
| 134 |
< |
yz += (acoord[i][1]-ycenter)*(acoord[i][2]-zcenter)*atom[i].charge; |
| 135 |
< |
zx += (acoord[i][2]-zcenter)*(acoord[i][0]-xcenter)*atom[i].charge; |
| 136 |
< |
zy += (acoord[i][2]-zcenter)*(acoord[i][1]-ycenter)*atom[i].charge; |
| 137 |
< |
} |
| 138 |
< |
quadmom.xx = xsum; |
| 139 |
< |
quadmom.xy = xy; |
| 140 |
< |
quadmom.xz = xz; |
| 141 |
< |
quadmom.yy = ysum; |
| 142 |
< |
quadmom.yx = yx; |
| 143 |
< |
quadmom.yz = yz; |
| 144 |
< |
quadmom.zz = zsum; |
| 145 |
< |
quadmom.zx = zx; |
| 146 |
< |
quadmom.zy = zy; |
| 147 |
< |
|
| 112 |
> |
dipolemom.zdipole = zsum*debye; |
| 113 |
|
} |
| 114 |
|
|
| 115 |
|
void vibdipole_dipole(double **acoord) |
