| 123 |
|
allocate(MomentMap(nAtypes)) |
| 124 |
|
endif |
| 125 |
|
|
| 126 |
< |
do i = 1, nAtypes |
| 127 |
< |
|
| 128 |
< |
call getElementProperty(atypes, i, "is_DP", thisProperty) |
| 129 |
< |
|
| 130 |
< |
if (thisProperty) then |
| 131 |
< |
call getElementProperty(atypes, i, "dipole_moment", thisDP) |
| 132 |
< |
MomentMap(i)%dipole_moment = thisDP |
| 133 |
< |
endif |
| 134 |
< |
|
| 135 |
< |
end do |
| 126 |
> |
!!do i = 1, nAtypes |
| 127 |
> |
!! |
| 128 |
> |
!! call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
| 129 |
> |
!! |
| 130 |
> |
!! if (thisProperty) then |
| 131 |
> |
!! call getElementProperty(atypes, i, "dipole_moment", thisDP) |
| 132 |
> |
!! MomentMap(i)%dipole_moment = thisDP |
| 133 |
> |
!! endif |
| 134 |
> |
!! |
| 135 |
> |
!!end do |
| 136 |
|
|
| 137 |
|
haveMomentMap = .true. |
| 138 |
|
|
