| 12 |
|
implicit none |
| 13 |
|
|
| 14 |
|
PRIVATE |
| 15 |
< |
real(kind=dp), save :: ecr = 0.0 |
| 16 |
< |
real(kind=dp), save :: rt = 0.0 |
| 17 |
< |
real(kind=dp), save :: pre = 0.0 |
| 18 |
< |
logical, save :: haveCutoffs = .false. |
| 15 |
> |
|
| 16 |
> |
real(kind=dp), parameter :: pre = 14.38362_dp |
| 17 |
|
logical, save :: haveMomentMap = .false. |
| 18 |
|
|
| 21 |
– |
public::setCutoffsDipole |
| 19 |
|
public::do_dipole_pair |
| 20 |
|
|
| 21 |
|
type :: MomentList |
| 25 |
|
type(MomentList), dimension(:),allocatable :: MomentMap |
| 26 |
|
|
| 27 |
|
contains |
| 31 |
– |
|
| 32 |
– |
subroutine setCutoffsDipole(this_ecr, this_rt) |
| 33 |
– |
real(kind=dp), intent(in) :: this_ecr, this_rt |
| 34 |
– |
ecr = this_ecr |
| 35 |
– |
rt = this_rt |
| 28 |
|
|
| 37 |
– |
! pre converts from mu in units of debye to kcal/mol |
| 38 |
– |
pre = 14.38362_dp |
| 39 |
– |
|
| 40 |
– |
haveCutoffs = .true. |
| 41 |
– |
|
| 42 |
– |
return |
| 43 |
– |
end subroutine setCutoffsDipole |
| 44 |
– |
|
| 29 |
|
subroutine createMomentMap(status) |
| 30 |
|
integer :: nAtypes |
| 31 |
|
integer :: status |
| 83 |
|
real (kind = dp), dimension(3) :: ul1 |
| 84 |
|
real (kind = dp), dimension(3) :: ul2 |
| 85 |
|
|
| 102 |
– |
if (.not. haveCutoffs) then |
| 103 |
– |
write(default_error,*) 'Dipole-dipole does not have cutoffs set!' |
| 104 |
– |
return |
| 105 |
– |
endif |
| 106 |
– |
|
| 86 |
|
if (.not.haveMomentMap) then |
| 87 |
|
localError = 0 |
| 88 |
|
call createMomentMap(localError) |
| 130 |
|
|
| 131 |
|
vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5)) |
| 132 |
|
|
| 133 |
< |
vpair = vpair + vterm*sw |
| 133 |
> |
vpair = vpair + vterm |
| 134 |
|
|
| 135 |
|
if (do_pot) then |
| 136 |
|
#ifdef IS_MPI |
