| 12 |
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implicit none |
| 13 |
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|
| 14 |
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PRIVATE |
| 15 |
< |
real(kind=dp), save :: ecr = 0.0 |
| 16 |
< |
real(kind=dp), save :: rt = 0.0 |
| 17 |
< |
real(kind=dp), save :: pre = 0.0 |
| 18 |
< |
logical, save :: haveCutoffs = .false. |
| 15 |
> |
|
| 16 |
> |
real(kind=dp), parameter :: pre = 14.38362_dp |
| 17 |
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logical, save :: haveMomentMap = .false. |
| 18 |
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|
| 21 |
– |
public::setCutoffsDipole |
| 19 |
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public::do_dipole_pair |
| 20 |
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|
| 21 |
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type :: MomentList |
| 25 |
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type(MomentList), dimension(:),allocatable :: MomentMap |
| 26 |
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|
| 27 |
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contains |
| 31 |
– |
|
| 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 |
| 28 |
|
|
| 37 |
– |
! pre converts from mu in units of debye to kcal/mol |
| 38 |
– |
pre = 14.38362_dp |
| 39 |
– |
|
| 40 |
– |
haveCutoffs = .true. |
| 41 |
– |
|
| 42 |
– |
return |
| 43 |
– |
end subroutine setCutoffsDipole |
| 44 |
– |
|
| 29 |
|
subroutine createMomentMap(status) |
| 30 |
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integer :: nAtypes |
| 31 |
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integer :: status |
| 61 |
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|
| 62 |
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end subroutine createMomentMap |
| 63 |
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|
| 64 |
< |
subroutine do_dipole_pair(atom1, atom2, d, rij, r2, sw, vpair, pot, & |
| 65 |
< |
u_l, f, t, do_pot, do_stress) |
| 64 |
> |
subroutine do_dipole_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 65 |
> |
pot, u_l, f, t, do_pot) |
| 66 |
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|
| 67 |
< |
logical :: do_pot, do_stress |
| 67 |
> |
logical :: do_pot |
| 68 |
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|
| 69 |
|
integer atom1, atom2, me1, me2, id1, id2 |
| 70 |
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integer :: localError |
| 75 |
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real(kind=dp) :: sw, vpair, vterm |
| 76 |
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|
| 77 |
|
real( kind = dp ) :: pot |
| 78 |
< |
real( kind = dp ), dimension(3) :: d |
| 78 |
> |
real( kind = dp ), dimension(3) :: d, fpair |
| 79 |
|
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 80 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 81 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
| 83 |
|
real (kind = dp), dimension(3) :: ul1 |
| 84 |
|
real (kind = dp), dimension(3) :: ul2 |
| 85 |
|
|
| 102 |
– |
if (.not. haveCutoffs) then |
| 103 |
– |
write(default_error,*) 'Dipole-dipole does not have cutoffs set!' |
| 104 |
– |
return |
| 105 |
– |
endif |
| 106 |
– |
|
| 86 |
|
if (.not.haveMomentMap) then |
| 87 |
|
localError = 0 |
| 88 |
|
call createMomentMap(localError) |
| 130 |
|
|
| 131 |
|
vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5)) |
| 132 |
|
|
| 133 |
< |
vpair = vpair + vterm*sw |
| 133 |
> |
vpair = vpair + vterm |
| 134 |
|
|
| 135 |
|
if (do_pot) then |
| 136 |
|
#ifdef IS_MPI |
| 196 |
|
t(3,atom2) = t(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
| 197 |
|
#endif |
| 198 |
|
|
| 220 |
– |
if (do_stress) then |
| 221 |
– |
|
| 199 |
|
#ifdef IS_MPI |
| 200 |
< |
id1 = tagRow(atom1) |
| 201 |
< |
id2 = tagColumn(atom2) |
| 200 |
> |
id1 = tagRow(atom1) |
| 201 |
> |
id2 = tagColumn(atom2) |
| 202 |
|
#else |
| 203 |
< |
id1 = atom1 |
| 204 |
< |
id2 = atom2 |
| 205 |
< |
#endif |
| 206 |
< |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 207 |
< |
|
| 208 |
< |
! because the d vector is the rj - ri vector, and |
| 209 |
< |
! because dudx, dudy, dudz are the (positive) force on |
| 210 |
< |
! atom i (negative on atom j) we need a negative sign here: |
| 211 |
< |
|
| 212 |
< |
tau_Temp(1) = tau_Temp(1) - d(1) * dudx |
| 236 |
< |
tau_Temp(2) = tau_Temp(2) - d(1) * dudy |
| 237 |
< |
tau_Temp(3) = tau_Temp(3) - d(1) * dudz |
| 238 |
< |
tau_Temp(4) = tau_Temp(4) - d(2) * dudx |
| 239 |
< |
tau_Temp(5) = tau_Temp(5) - d(2) * dudy |
| 240 |
< |
tau_Temp(6) = tau_Temp(6) - d(2) * dudz |
| 241 |
< |
tau_Temp(7) = tau_Temp(7) - d(3) * dudx |
| 242 |
< |
tau_Temp(8) = tau_Temp(8) - d(3) * dudy |
| 243 |
< |
tau_Temp(9) = tau_Temp(9) - d(3) * dudz |
| 244 |
< |
|
| 245 |
< |
virial_Temp = virial_Temp + & |
| 246 |
< |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 247 |
< |
|
| 248 |
< |
endif |
| 203 |
> |
id1 = atom1 |
| 204 |
> |
id2 = atom2 |
| 205 |
> |
#endif |
| 206 |
> |
|
| 207 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 208 |
> |
|
| 209 |
> |
fpair(1) = fpair(1) + dudx |
| 210 |
> |
fpair(2) = fpair(2) + dudy |
| 211 |
> |
fpair(3) = fpair(3) + dudz |
| 212 |
> |
|
| 213 |
|
endif |
| 214 |
< |
|
| 214 |
> |
|
| 215 |
|
return |
| 216 |
|
end subroutine do_dipole_pair |
| 217 |
|
|
