| 61 |
|
|
| 62 |
|
end subroutine createChargeMap |
| 63 |
|
|
| 64 |
< |
subroutine do_charge_pair(atom1, atom2, d, rij, r2, sw, vpair, & |
| 65 |
< |
pot, f, do_pot, do_stress) |
| 64 |
> |
subroutine do_charge_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 65 |
> |
pot, f, do_pot) |
| 66 |
|
|
| 67 |
< |
logical :: do_pot, do_stress |
| 67 |
> |
logical :: do_pot |
| 68 |
|
|
| 69 |
|
integer atom1, atom2, me1, me2, id1, id2 |
| 70 |
|
integer :: localError |
| 73 |
|
real(kind=dp) :: vterm |
| 74 |
|
|
| 75 |
|
real( kind = dp ) :: pot |
| 76 |
< |
real( kind = dp ), dimension(3) :: d |
| 76 |
> |
real( kind = dp ), dimension(3) :: d, fpair |
| 77 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 78 |
|
|
| 79 |
|
if (.not.haveChargeMap) then |
| 137 |
|
f(3,atom2) = f(3,atom2) - fz |
| 138 |
|
|
| 139 |
|
#endif |
| 140 |
< |
|
| 141 |
< |
if (do_stress) then |
| 142 |
< |
|
| 140 |
> |
|
| 141 |
|
#ifdef IS_MPI |
| 142 |
< |
id1 = tagRow(atom1) |
| 143 |
< |
id2 = tagColumn(atom2) |
| 142 |
> |
id1 = tagRow(atom1) |
| 143 |
> |
id2 = tagColumn(atom2) |
| 144 |
|
#else |
| 145 |
< |
id1 = atom1 |
| 146 |
< |
id2 = atom2 |
| 145 |
> |
id1 = atom1 |
| 146 |
> |
id2 = atom2 |
| 147 |
|
#endif |
| 148 |
+ |
|
| 149 |
+ |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 150 |
|
|
| 151 |
+ |
fpair(1) = fpair(1) + fx |
| 152 |
+ |
fpair(2) = fpair(2) + fy |
| 153 |
+ |
fpair(3) = fpair(3) + fz |
| 154 |
|
|
| 152 |
– |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 153 |
– |
|
| 154 |
– |
! because the d vector is the rj - ri vector, and |
| 155 |
– |
! because fx, fy, fz are the force on atom i, we need a |
| 156 |
– |
! negative sign here: |
| 157 |
– |
|
| 158 |
– |
tau_Temp(1) = tau_Temp(1) - d(1) * fx |
| 159 |
– |
tau_Temp(2) = tau_Temp(2) - d(1) * fy |
| 160 |
– |
tau_Temp(3) = tau_Temp(3) - d(1) * fz |
| 161 |
– |
tau_Temp(4) = tau_Temp(4) - d(2) * fx |
| 162 |
– |
tau_Temp(5) = tau_Temp(5) - d(2) * fy |
| 163 |
– |
tau_Temp(6) = tau_Temp(6) - d(2) * fz |
| 164 |
– |
tau_Temp(8) = tau_Temp(8) - d(3) * fy |
| 165 |
– |
tau_Temp(9) = tau_Temp(9) - d(3) * fz |
| 166 |
– |
|
| 167 |
– |
|
| 168 |
– |
virial_Temp = virial_Temp + & |
| 169 |
– |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 170 |
– |
|
| 171 |
– |
endif |
| 155 |
|
endif |
| 173 |
– |
|
| 174 |
– |
|
| 156 |
|
return |
| 157 |
|
end subroutine do_charge_pair |
| 158 |
|
|
