| 12 |
|
implicit none |
| 13 |
|
|
| 14 |
|
PRIVATE |
| 15 |
< |
real(kind=dp), save :: rcut = 0.0_DP |
| 15 |
> |
real(kind=dp), save :: ecr = 0.0_DP |
| 16 |
|
real(kind=dp), save :: rt = 0.0_DP |
| 17 |
|
real(kind=dp), save :: pre = 0.0_DP |
| 18 |
|
logical, save :: haveCutoffs = .false. |
| 19 |
|
logical, save :: haveChargeMap = .false. |
| 20 |
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|
| 21 |
< |
public::setCutoffs |
| 21 |
> |
public::setCutoffsCharge |
| 22 |
|
public::do_charge_pair |
| 23 |
|
|
| 24 |
|
type :: ChargeList |
| 29 |
|
|
| 30 |
|
contains |
| 31 |
|
|
| 32 |
< |
subroutine setCutoffs(this_rcut, this_rt) |
| 33 |
< |
real(kind=dp), intent(in) :: this_rcut, this_rt |
| 34 |
< |
rcut = this_rcut |
| 32 |
> |
subroutine setCutoffsCharge(this_ecr, this_rt) |
| 33 |
> |
real(kind=dp), intent(in) :: this_ecr, this_rt |
| 34 |
> |
ecr = this_ecr |
| 35 |
|
rt = this_rt |
| 36 |
|
|
| 37 |
|
! pre converts from fundamental charge to kcal/mol |
| 40 |
|
haveCutoffs = .true. |
| 41 |
|
|
| 42 |
|
return |
| 43 |
< |
end subroutine setCutoffs |
| 43 |
> |
end subroutine setCutoffsCharge |
| 44 |
|
|
| 45 |
|
subroutine createChargeMap(status) |
| 46 |
|
integer :: nAtypes |
| 118 |
|
q1 = ChargeMap(me1)%charge |
| 119 |
|
q2 = ChargeMap(me2)%charge |
| 120 |
|
|
| 121 |
< |
if (rij.le.rcut) then |
| 121 |
> |
if (rij.le.ecr) then |
| 122 |
|
|
| 123 |
|
if (rij.lt.rt) then |
| 124 |
|
taper = 1.0d0 |
| 125 |
|
dtdr = 0.0d0 |
| 126 |
|
else |
| 127 |
< |
taper = (rcut + 2.0d0*rij - 3.0d0*rt)*(rcut-rij)**2/ ((rcut-rt)**3) |
| 128 |
< |
dtdr = 6.0d0*(rij*rij - rij*rt - rij*rcut +rcut*rt)/((rcut-rt)**3) |
| 127 |
> |
taper = (ecr + 2.0d0*rij - 3.0d0*rt)*(ecr-rij)**2/ ((ecr-rt)**3) |
| 128 |
> |
dtdr = 6.0d0*(rij*rij - rij*rt - rij*ecr +ecr*rt)/((ecr-rt)**3) |
| 129 |
|
endif |
| 130 |
|
|
| 131 |
|
vterm = pre * q1 * q2 / rij |
