| 97 |
|
|
| 98 |
|
end subroutine createMomentMap |
| 99 |
|
|
| 100 |
< |
subroutine accumulate_rf(atom1, atom2, rij, u_l) |
| 100 |
> |
subroutine accumulate_rf(atom1, atom2, rij, u_l, taper) |
| 101 |
|
|
| 102 |
|
integer, intent(in) :: atom1, atom2 |
| 103 |
|
real (kind = dp), intent(in) :: rij |
| 104 |
|
real (kind = dp), dimension(3,nLocal) :: u_l |
| 105 |
|
|
| 106 |
|
integer :: me1, me2 |
| 107 |
< |
real (kind = dp) :: taper, mu1, mu2 |
| 107 |
> |
real (kind = dp), intent(in) :: taper |
| 108 |
> |
real (kind = dp):: mu1, mu2 |
| 109 |
|
real (kind = dp), dimension(3) :: ul1 |
| 110 |
|
real (kind = dp), dimension(3) :: ul2 |
| 111 |
|
|
| 125 |
|
end if |
| 126 |
|
endif |
| 127 |
|
|
| 127 |
– |
if (rij.le.rrf) then |
| 128 |
– |
|
| 129 |
– |
if (rij.lt.rt) then |
| 130 |
– |
taper = 1.0d0 |
| 131 |
– |
else |
| 132 |
– |
write(*,*) 'rf in taper region' |
| 133 |
– |
taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3) |
| 134 |
– |
endif |
| 128 |
|
|
| 129 |
|
#ifdef IS_MPI |
| 130 |
< |
me1 = atid_Row(atom1) |
| 131 |
< |
ul1(1) = u_l_Row(1,atom1) |
| 132 |
< |
ul1(2) = u_l_Row(2,atom1) |
| 133 |
< |
ul1(3) = u_l_Row(3,atom1) |
| 134 |
< |
|
| 135 |
< |
me2 = atid_Col(atom2) |
| 136 |
< |
ul2(1) = u_l_Col(1,atom2) |
| 137 |
< |
ul2(2) = u_l_Col(2,atom2) |
| 138 |
< |
ul2(3) = u_l_Col(3,atom2) |
| 130 |
> |
me1 = atid_Row(atom1) |
| 131 |
> |
ul1(1) = u_l_Row(1,atom1) |
| 132 |
> |
ul1(2) = u_l_Row(2,atom1) |
| 133 |
> |
ul1(3) = u_l_Row(3,atom1) |
| 134 |
> |
|
| 135 |
> |
me2 = atid_Col(atom2) |
| 136 |
> |
ul2(1) = u_l_Col(1,atom2) |
| 137 |
> |
ul2(2) = u_l_Col(2,atom2) |
| 138 |
> |
ul2(3) = u_l_Col(3,atom2) |
| 139 |
|
#else |
| 140 |
< |
me1 = atid(atom1) |
| 141 |
< |
ul1(1) = u_l(1,atom1) |
| 142 |
< |
ul1(2) = u_l(2,atom1) |
| 143 |
< |
ul1(3) = u_l(3,atom1) |
| 144 |
< |
|
| 145 |
< |
me2 = atid(atom2) |
| 146 |
< |
ul2(1) = u_l(1,atom2) |
| 147 |
< |
ul2(2) = u_l(2,atom2) |
| 148 |
< |
ul2(3) = u_l(3,atom2) |
| 140 |
> |
me1 = atid(atom1) |
| 141 |
> |
ul1(1) = u_l(1,atom1) |
| 142 |
> |
ul1(2) = u_l(2,atom1) |
| 143 |
> |
ul1(3) = u_l(3,atom1) |
| 144 |
> |
|
| 145 |
> |
me2 = atid(atom2) |
| 146 |
> |
ul2(1) = u_l(1,atom2) |
| 147 |
> |
ul2(2) = u_l(2,atom2) |
| 148 |
> |
ul2(3) = u_l(3,atom2) |
| 149 |
|
#endif |
| 150 |
< |
|
| 151 |
< |
mu1 = MomentMap(me1)%dipole_moment |
| 152 |
< |
mu2 = MomentMap(me2)%dipole_moment |
| 153 |
< |
|
| 150 |
> |
|
| 151 |
> |
mu1 = MomentMap(me1)%dipole_moment |
| 152 |
> |
mu2 = MomentMap(me2)%dipole_moment |
| 153 |
> |
|
| 154 |
|
#ifdef IS_MPI |
| 155 |
< |
rf_Row(1,atom1) = rf_Row(1,atom1) + ul2(1)*mu2*taper |
| 156 |
< |
rf_Row(2,atom1) = rf_Row(2,atom1) + ul2(2)*mu2*taper |
| 157 |
< |
rf_Row(3,atom1) = rf_Row(3,atom1) + ul2(3)*mu2*taper |
| 158 |
< |
|
| 159 |
< |
rf_Col(1,atom2) = rf_Col(1,atom2) + ul1(1)*mu1*taper |
| 160 |
< |
rf_Col(2,atom2) = rf_Col(2,atom2) + ul1(2)*mu1*taper |
| 161 |
< |
rf_Col(3,atom2) = rf_Col(3,atom2) + ul1(3)*mu1*taper |
| 162 |
< |
#else |
| 163 |
< |
rf(1,atom1) = rf(1,atom1) + ul2(1)*mu2*taper |
| 164 |
< |
rf(2,atom1) = rf(2,atom1) + ul2(2)*mu2*taper |
| 165 |
< |
rf(3,atom1) = rf(3,atom1) + ul2(3)*mu2*taper |
| 166 |
< |
|
| 167 |
< |
rf(1,atom2) = rf(1,atom2) + ul1(1)*mu1*taper |
| 168 |
< |
rf(2,atom2) = rf(2,atom2) + ul1(2)*mu1*taper |
| 169 |
< |
rf(3,atom2) = rf(3,atom2) + ul1(3)*mu1*taper |
| 155 |
> |
rf_Row(1,atom1) = rf_Row(1,atom1) + ul2(1)*mu2*taper |
| 156 |
> |
rf_Row(2,atom1) = rf_Row(2,atom1) + ul2(2)*mu2*taper |
| 157 |
> |
rf_Row(3,atom1) = rf_Row(3,atom1) + ul2(3)*mu2*taper |
| 158 |
> |
|
| 159 |
> |
rf_Col(1,atom2) = rf_Col(1,atom2) + ul1(1)*mu1*taper |
| 160 |
> |
rf_Col(2,atom2) = rf_Col(2,atom2) + ul1(2)*mu1*taper |
| 161 |
> |
rf_Col(3,atom2) = rf_Col(3,atom2) + ul1(3)*mu1*taper |
| 162 |
> |
#else |
| 163 |
> |
rf(1,atom1) = rf(1,atom1) + ul2(1)*mu2*taper |
| 164 |
> |
rf(2,atom1) = rf(2,atom1) + ul2(2)*mu2*taper |
| 165 |
> |
rf(3,atom1) = rf(3,atom1) + ul2(3)*mu2*taper |
| 166 |
> |
|
| 167 |
> |
rf(1,atom2) = rf(1,atom2) + ul1(1)*mu1*taper |
| 168 |
> |
rf(2,atom2) = rf(2,atom2) + ul1(2)*mu1*taper |
| 169 |
> |
rf(3,atom2) = rf(3,atom2) + ul1(3)*mu1*taper |
| 170 |
|
#endif |
| 171 |
< |
|
| 172 |
< |
endif |
| 171 |
> |
|
| 172 |
> |
|
| 173 |
|
return |
| 174 |
|
end subroutine accumulate_rf |
| 175 |
|
|
| 227 |
|
rfpot = rfpot - 0.5d0 * pre * mu1 * & |
| 228 |
|
(rf(1,a1)*u_l(1,a1) + rf(2,a1)*u_l(2,a1) + rf(3,a1)*u_l(3,a1)) |
| 229 |
|
endif |
| 230 |
< |
|
| 230 |
> |
|
| 231 |
|
return |
| 232 |
|
end subroutine reaction_field_final |
| 233 |
|
|
| 234 |
< |
subroutine rf_correct_forces(atom1, atom2, d, rij, u_l, f, do_stress) |
| 234 |
> |
subroutine rf_correct_forces(atom1, atom2, d, rij, u_l, taper, f, fpair) |
| 235 |
|
|
| 236 |
|
integer, intent(in) :: atom1, atom2 |
| 237 |
|
real(kind=dp), dimension(3), intent(in) :: d |
| 238 |
< |
real(kind=dp), intent(in) :: rij |
| 238 |
> |
real(kind=dp), intent(in) :: rij, taper |
| 239 |
|
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 240 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 241 |
< |
logical, intent(in) :: do_stress |
| 241 |
> |
real( kind = dp ), dimension(3), intent(inout) :: fpair |
| 242 |
|
|
| 243 |
|
real (kind = dp), dimension(3) :: ul1 |
| 244 |
|
real (kind = dp), dimension(3) :: ul2 |
| 268 |
|
if (rij.lt.rt) then |
| 269 |
|
dtdr = 0.0d0 |
| 270 |
|
else |
| 271 |
< |
write(*,*) 'rf correct in taper region' |
| 271 |
> |
! write(*,*) 'rf correct in taper region' |
| 272 |
|
dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
| 273 |
|
endif |
| 274 |
|
|
| 320 |
|
f(2,atom2) = f(2,atom2) - dudy |
| 321 |
|
f(3,atom2) = f(3,atom2) - dudz |
| 322 |
|
#endif |
| 330 |
– |
|
| 331 |
– |
if (do_stress) then |
| 323 |
|
|
| 324 |
|
#ifdef IS_MPI |
| 325 |
< |
id1 = tagRow(atom1) |
| 326 |
< |
id2 = tagColumn(atom2) |
| 325 |
> |
id1 = AtomRowToGlobal(atom1) |
| 326 |
> |
id2 = AtomColToGlobal(atom2) |
| 327 |
|
#else |
| 328 |
< |
id1 = atom1 |
| 329 |
< |
id2 = atom2 |
| 328 |
> |
id1 = atom1 |
| 329 |
> |
id2 = atom2 |
| 330 |
|
#endif |
| 331 |
< |
|
| 332 |
< |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 333 |
< |
|
| 334 |
< |
! because the d vector is the rj - ri vector, and |
| 335 |
< |
! because dudx, dudy, and dudz are the |
| 336 |
< |
! (positive) force on atom i (negative on atom j) we need |
| 337 |
< |
! a negative sign here: |
| 338 |
< |
|
| 339 |
< |
tau_Temp(1) = tau_Temp(1) - d(1) * dudx |
| 340 |
< |
tau_Temp(2) = tau_Temp(2) - d(1) * dudy |
| 350 |
< |
tau_Temp(3) = tau_Temp(3) - d(1) * dudz |
| 351 |
< |
tau_Temp(4) = tau_Temp(4) - d(2) * dudx |
| 352 |
< |
tau_Temp(5) = tau_Temp(5) - d(2) * dudy |
| 353 |
< |
tau_Temp(6) = tau_Temp(6) - d(2) * dudz |
| 354 |
< |
tau_Temp(7) = tau_Temp(7) - d(3) * dudx |
| 355 |
< |
tau_Temp(8) = tau_Temp(8) - d(3) * dudy |
| 356 |
< |
tau_Temp(9) = tau_Temp(9) - d(3) * dudz |
| 357 |
< |
virial_Temp = virial_Temp + & |
| 358 |
< |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 359 |
< |
endif |
| 360 |
< |
endif |
| 361 |
< |
endif |
| 362 |
< |
|
| 331 |
> |
|
| 332 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 333 |
> |
|
| 334 |
> |
fpair(1) = fpair(1) + dudx |
| 335 |
> |
fpair(2) = fpair(2) + dudy |
| 336 |
> |
fpair(3) = fpair(3) + dudz |
| 337 |
> |
|
| 338 |
> |
endif |
| 339 |
> |
|
| 340 |
> |
end if |
| 341 |
|
return |
| 342 |
|
end subroutine rf_correct_forces |
| 343 |
|
end module reaction_field |
