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 |
|
|