| 20 |
|
public :: getDipoleMoment |
| 21 |
|
|
| 22 |
|
type :: MomentList |
| 23 |
< |
integer :: ident |
| 23 |
> |
integer :: c_ident |
| 24 |
|
real(kind=DP) :: dipole_moment = 0.0_DP |
| 25 |
|
end type MomentList |
| 26 |
|
|
| 28 |
|
|
| 29 |
|
contains |
| 30 |
|
|
| 31 |
< |
subroutine newDipoleType(ident, dipole_moment, status) |
| 32 |
< |
integer,intent(in) :: ident |
| 31 |
> |
subroutine newDipoleType(c_ident, dipole_moment, status) |
| 32 |
> |
integer,intent(in) :: c_ident |
| 33 |
|
real(kind=dp),intent(in) :: dipole_moment |
| 34 |
|
integer,intent(out) :: status |
| 35 |
< |
integer :: nAtypes |
| 35 |
> |
integer :: nAtypes, myATID |
| 36 |
|
|
| 37 |
|
status = 0 |
| 38 |
+ |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 39 |
|
|
| 40 |
|
!! Be simple-minded and assume that we need a MomentMap that |
| 41 |
|
!! is the same size as the total number of atom types |
| 55 |
|
|
| 56 |
|
end if |
| 57 |
|
|
| 58 |
< |
if (ident .gt. size(MomentMap)) then |
| 58 |
> |
if (myATID .gt. size(MomentMap)) then |
| 59 |
|
status = -1 |
| 60 |
|
return |
| 61 |
|
endif |
| 62 |
|
|
| 63 |
|
! set the values for MomentMap for this atom type: |
| 64 |
|
|
| 65 |
< |
MomentMap(ident)%ident = ident |
| 66 |
< |
MomentMap(ident)%dipole_moment = dipole_moment |
| 65 |
> |
MomentMap(myATID)%c_ident = c_ident |
| 66 |
> |
MomentMap(myATID)%dipole_moment = dipole_moment |
| 67 |
|
|
| 68 |
|
end subroutine newDipoleType |
| 69 |
|
|
