| 16 |
|
real(kind=dp), parameter :: pre = 332.06508_DP |
| 17 |
|
logical, save :: haveChargeMap = .false. |
| 18 |
|
|
| 19 |
< |
public::do_charge_pair |
| 20 |
< |
|
| 19 |
> |
public :: newChargeType |
| 20 |
> |
public :: do_charge_pair |
| 21 |
> |
public :: getCharge |
| 22 |
> |
|
| 23 |
|
type :: ChargeList |
| 24 |
+ |
integer :: ident |
| 25 |
|
real(kind=DP) :: charge = 0.0_DP |
| 26 |
|
end type ChargeList |
| 27 |
|
|
| 28 |
|
type(ChargeList), dimension(:), allocatable :: ChargeMap |
| 29 |
|
|
| 30 |
|
contains |
| 31 |
< |
|
| 32 |
< |
subroutine createChargeMap(status) |
| 31 |
> |
|
| 32 |
> |
subroutine newChargeType(ident, charge, status) |
| 33 |
> |
integer,intent(in) :: ident |
| 34 |
> |
real(kind=dp),intent(in) :: charge |
| 35 |
> |
integer,intent(out) :: status |
| 36 |
|
integer :: nAtypes |
| 37 |
< |
integer :: status |
| 32 |
< |
integer :: i |
| 33 |
< |
real (kind=DP) :: thisCharge |
| 34 |
< |
logical :: thisProperty |
| 35 |
< |
|
| 37 |
> |
|
| 38 |
|
status = 0 |
| 39 |
|
|
| 40 |
< |
nAtypes = getSize(atypes) |
| 40 |
> |
!! Be simple-minded and assume that we need a ChargeMap that |
| 41 |
> |
!! is the same size as the total number of atom types |
| 42 |
> |
|
| 43 |
> |
if (.not.allocated(ChargeMap)) then |
| 44 |
> |
|
| 45 |
> |
nAtypes = getSize(atypes) |
| 46 |
|
|
| 47 |
< |
if (nAtypes == 0) then |
| 47 |
> |
if (nAtypes == 0) then |
| 48 |
> |
status = -1 |
| 49 |
> |
return |
| 50 |
> |
end if |
| 51 |
> |
|
| 52 |
> |
if (.not. allocated(ChargeMap)) then |
| 53 |
> |
allocate(ChargeMap(nAtypes)) |
| 54 |
> |
endif |
| 55 |
> |
|
| 56 |
> |
end if |
| 57 |
> |
|
| 58 |
> |
if (ident .gt. size(ChargeMap)) then |
| 59 |
|
status = -1 |
| 60 |
|
return |
| 43 |
– |
end if |
| 44 |
– |
|
| 45 |
– |
if (.not. allocated(ChargeMap)) then |
| 46 |
– |
allocate(ChargeMap(nAtypes)) |
| 61 |
|
endif |
| 62 |
+ |
|
| 63 |
+ |
! set the values for ChargeMap for this atom type: |
| 64 |
|
|
| 65 |
< |
do i = 1, nAtypes |
| 66 |
< |
|
| 51 |
< |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
| 52 |
< |
|
| 53 |
< |
if (thisProperty) then |
| 54 |
< |
call getElementProperty(atypes, i, "charge", thisCharge) |
| 55 |
< |
ChargeMap(i)%charge = thisCharge |
| 56 |
< |
endif |
| 57 |
< |
|
| 58 |
< |
end do |
| 65 |
> |
ChargeMap(ident)%ident = ident |
| 66 |
> |
ChargeMap(ident)%charge = charge |
| 67 |
|
|
| 68 |
< |
haveChargeMap = .true. |
| 68 |
> |
end subroutine newChargeType |
| 69 |
> |
|
| 70 |
> |
function getCharge(atid) result (c) |
| 71 |
> |
integer, intent(in) :: atid |
| 72 |
> |
integer :: localError |
| 73 |
> |
real(kind=dp) :: c |
| 74 |
|
|
| 75 |
< |
end subroutine createChargeMap |
| 75 |
> |
if (.not.allocated(ChargeMap)) then |
| 76 |
> |
call handleError("charge_charge", "no ChargeMap was present before first call of getCharge!") |
| 77 |
> |
return |
| 78 |
> |
end if |
| 79 |
|
|
| 80 |
+ |
c = ChargeMap(atid)%charge |
| 81 |
+ |
end function getCharge |
| 82 |
+ |
|
| 83 |
|
subroutine do_charge_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 84 |
|
pot, f, do_pot) |
| 85 |
|
|
| 95 |
|
real( kind = dp ), dimension(3) :: d, fpair |
| 96 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 97 |
|
|
| 79 |
– |
if (.not.haveChargeMap) then |
| 80 |
– |
localError = 0 |
| 81 |
– |
call createChargeMap(localError) |
| 82 |
– |
if ( localError .ne. 0 ) then |
| 83 |
– |
call handleError("charge-charge", "ChargeMap creation failed!") |
| 84 |
– |
return |
| 85 |
– |
end if |
| 86 |
– |
endif |
| 98 |
|
|
| 99 |
+ |
if (.not.allocated(ChargeMap)) then |
| 100 |
+ |
call handleError("charge_charge", "no ChargeMap was present before first call of do_charge_pair!") |
| 101 |
+ |
return |
| 102 |
+ |
end if |
| 103 |
+ |
|
| 104 |
|
#ifdef IS_MPI |
| 105 |
|
me1 = atid_Row(atom1) |
| 106 |
|
me2 = atid_Col(atom2) |
| 173 |
|
end subroutine do_charge_pair |
| 174 |
|
|
| 175 |
|
end module charge_charge |
| 176 |
+ |
|
| 177 |
+ |
subroutine newChargeType(ident, charge, status) |
| 178 |
+ |
|
| 179 |
+ |
use charge_charge, ONLY : module_newChargeType => newChargeType |
| 180 |
+ |
|
| 181 |
+ |
integer, parameter :: DP = selected_real_kind(15) |
| 182 |
+ |
integer,intent(inout) :: ident |
| 183 |
+ |
real(kind=dp),intent(inout) :: charge |
| 184 |
+ |
integer,intent(inout) :: status |
| 185 |
+ |
|
| 186 |
+ |
call module_newChargeType(ident, charge, status) |
| 187 |
+ |
|
| 188 |
+ |
end subroutine newChargeType |
