| 12 |
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implicit none |
| 13 |
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|
| 14 |
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PRIVATE |
| 15 |
< |
real(kind=dp), save :: rrf = 0.0 |
| 15 |
> |
real(kind=dp), save :: ecr = 0.0 |
| 16 |
|
real(kind=dp), save :: rt = 0.0 |
| 17 |
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real(kind=dp), save :: pre = 0.0 |
| 18 |
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logical, save :: haveCutoffs = .false. |
| 29 |
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|
| 30 |
|
contains |
| 31 |
|
|
| 32 |
< |
subroutine setCutoffsDipole(this_rrf, this_rt) |
| 33 |
< |
real(kind=dp), intent(in) :: this_rrf, this_rt |
| 34 |
< |
rrf = this_rrf |
| 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 |
| 36 |
|
|
| 37 |
|
! pre converts from mu in units of debye to kcal/mol |
| 139 |
|
mu1 = MomentMap(me1)%dipole_moment |
| 140 |
|
mu2 = MomentMap(me2)%dipole_moment |
| 141 |
|
|
| 142 |
< |
if (rij.le.rrf) then |
| 142 |
> |
if (rij.le.ecr) then |
| 143 |
|
|
| 144 |
|
if (rij.lt.rt) then |
| 145 |
|
taper = 1.0d0 |
| 146 |
|
dtdr = 0.0d0 |
| 147 |
|
else |
| 148 |
< |
taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3) |
| 149 |
< |
dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
| 148 |
> |
taper = (ecr + 2.0d0*rij - 3.0d0*rt)*(ecr-rij)**2/ ((ecr-rt)**3) |
| 149 |
> |
dtdr = 6.0d0*(rij*rij - rij*rt - rij*ecr +ecr*rt)/((ecr-rt)**3) |
| 150 |
|
endif |
| 151 |
|
|
| 152 |
|
r3 = r2*rij |
