| 21 |
|
public :: getCharge |
| 22 |
|
|
| 23 |
|
type :: ChargeList |
| 24 |
< |
integer :: ident |
| 24 |
> |
integer :: c_ident |
| 25 |
|
real(kind=DP) :: charge = 0.0_DP |
| 26 |
|
end type ChargeList |
| 27 |
|
|
| 29 |
|
|
| 30 |
|
contains |
| 31 |
|
|
| 32 |
< |
subroutine newChargeType(ident, charge, status) |
| 33 |
< |
integer,intent(in) :: ident |
| 32 |
> |
subroutine newChargeType(c_ident, charge, status) |
| 33 |
> |
integer,intent(in) :: c_ident |
| 34 |
|
real(kind=dp),intent(in) :: charge |
| 35 |
|
integer,intent(out) :: status |
| 36 |
< |
integer :: nAtypes |
| 36 |
> |
integer :: nAtypes, myATID |
| 37 |
|
|
| 38 |
|
status = 0 |
| 39 |
|
|
| 40 |
+ |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 41 |
+ |
|
| 42 |
|
!! Be simple-minded and assume that we need a ChargeMap that |
| 43 |
|
!! is the same size as the total number of atom types |
| 44 |
|
|
| 57 |
|
|
| 58 |
|
end if |
| 59 |
|
|
| 60 |
< |
if (ident .gt. size(ChargeMap)) then |
| 60 |
> |
if (myATID .gt. size(ChargeMap)) then |
| 61 |
|
status = -1 |
| 62 |
|
return |
| 63 |
|
endif |
| 64 |
|
|
| 65 |
|
! set the values for ChargeMap for this atom type: |
| 66 |
|
|
| 67 |
< |
ChargeMap(ident)%ident = ident |
| 68 |
< |
ChargeMap(ident)%charge = charge |
| 67 |
> |
ChargeMap(myATID)%c_ident = c_ident |
| 68 |
> |
ChargeMap(myATID)%charge = charge |
| 69 |
|
|
| 70 |
|
end subroutine newChargeType |
| 71 |
|
|
