1368 |
|
|
1369 |
|
endif |
1370 |
|
|
1371 |
< |
!!$ elseif (summationMethod .eq. SHIFTED_FORCE) then |
1372 |
< |
!!$ if (ElectrostaticMap(atid1)%is_Charge) then |
1373 |
< |
!!$ c1 = getCharge(atid1) |
1374 |
< |
!!$ |
1375 |
< |
!!$ if (screeningMethod .eq. DAMPED) then |
1376 |
< |
!!$ mypot = mypot - (f0c * rcuti * 0.5_dp + & |
1377 |
< |
!!$ dampingAlpha*invRootPi) * c1 * c1 |
1378 |
< |
!!$ |
1379 |
< |
!!$ else |
1380 |
< |
!!$ mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1381 |
< |
!!$ |
1382 |
< |
!!$ endif |
1383 |
< |
!!$ endif |
1384 |
< |
!!$ endif |
1371 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
1372 |
> |
if (ElectrostaticMap(atid1)%is_Charge) then |
1373 |
> |
c1 = getCharge(atid1) |
1374 |
> |
|
1375 |
> |
if (screeningMethod .eq. DAMPED) then |
1376 |
> |
mypot = mypot - (f0c * rcuti * 0.5_dp + & |
1377 |
> |
dampingAlpha*invRootPi) * c1 * c1 |
1378 |
> |
|
1379 |
> |
else |
1380 |
> |
mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1381 |
> |
|
1382 |
> |
endif |
1383 |
> |
endif |
1384 |
> |
endif |
1385 |
|
|
1386 |
|
return |
1387 |
|
end subroutine self_self |