| 1216 |
|
|
| 1217 |
|
return |
| 1218 |
|
end subroutine doElectrostaticPair |
| 1219 |
– |
|
| 1220 |
– |
!! calculates the switching functions and their derivatives for a given |
| 1221 |
– |
subroutine calc_switch(r, mu, scale, dscale) |
| 1222 |
– |
|
| 1223 |
– |
real (kind=dp), intent(in) :: r, mu |
| 1224 |
– |
real (kind=dp), intent(inout) :: scale, dscale |
| 1225 |
– |
real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal |
| 1219 |
|
|
| 1227 |
– |
! distances must be in angstroms |
| 1228 |
– |
rl = 2.75d0 |
| 1229 |
– |
ru = 3.75d0 |
| 1230 |
– |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
| 1231 |
– |
minRatio = mulow / (mu*mu) |
| 1232 |
– |
scaleVal = 1.0d0 - minRatio |
| 1233 |
– |
|
| 1234 |
– |
if (r.lt.rl) then |
| 1235 |
– |
scale = minRatio |
| 1236 |
– |
dscale = 0.0d0 |
| 1237 |
– |
elseif (r.gt.ru) then |
| 1238 |
– |
scale = 1.0d0 |
| 1239 |
– |
dscale = 0.0d0 |
| 1240 |
– |
else |
| 1241 |
– |
scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) & |
| 1242 |
– |
/ ((ru - rl)**3) |
| 1243 |
– |
dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3) |
| 1244 |
– |
endif |
| 1245 |
– |
|
| 1246 |
– |
return |
| 1247 |
– |
end subroutine calc_switch |
| 1248 |
– |
|
| 1220 |
|
subroutine destroyElectrostaticTypes() |
| 1221 |
|
|
| 1222 |
|
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
