| 4 |
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use atype_module |
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use vector_class |
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use simulation |
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+ |
use status |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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|
| 13 |
< |
real(kind=dp), save :: rrf |
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> |
PRIVATE |
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> |
|
| 15 |
> |
real(kind=dp), save :: rrf = 1.0_dp |
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real(kind=dp), save :: rt |
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< |
real(kind=dp), save :: dielect |
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< |
real(kind=dp), save :: rrfsq |
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> |
real(kind=dp), save :: dielect = 1.0_dp |
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> |
real(kind=dp), save :: rrfsq = 1.0_dp |
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real(kind=dp), save :: pre |
| 20 |
< |
logical, save :: rf_initialized = .false. |
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> |
logical, save :: haveCutoffs = .false. |
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> |
logical, save :: haveMomentMap = .false. |
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> |
logical, save :: haveDielectric = .false. |
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|
| 24 |
+ |
type :: MomentList |
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real(kind=DP) :: dipole_moment = 0.0_DP |
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end type MomentList |
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+ |
|
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type(MomentList), dimension(:),allocatable :: MomentMap |
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|
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PUBLIC::initialize_rf |
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PUBLIC::setCutoffsRF |
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PUBLIC::accumulate_rf |
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PUBLIC::accumulate_self_rf |
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PUBLIC::reaction_field_final |
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PUBLIC::rf_correct_forces |
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+ |
|
| 37 |
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contains |
| 38 |
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|
| 39 |
< |
subroutine initialize_rf(this_rrf, this_rt, this_dielect) |
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< |
real(kind=dp), intent(in) :: this_rrf, this_rt, this_dielect |
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< |
|
| 24 |
< |
rrf = this_rrf |
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< |
rt = this_rt |
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> |
subroutine initialize_rf(this_dielect) |
| 40 |
> |
real(kind=dp), intent(in) :: this_dielect |
| 41 |
> |
|
| 42 |
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dielect = this_dielect |
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+ |
|
| 44 |
+ |
pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
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|
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+ |
haveDielectric = .true. |
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+ |
|
| 48 |
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return |
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end subroutine initialize_rf |
| 50 |
+ |
|
| 51 |
+ |
subroutine setCutoffsRF( this_rrf, this_rt ) |
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+ |
|
| 53 |
+ |
real(kind=dp), intent(in) :: this_rrf, this_rt |
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+ |
|
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+ |
rrf = this_rrf |
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rt = this_rt |
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|
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rrfsq = rrf * rrf |
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pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
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|
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+ |
haveCutoffs = .true. |
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|
| 63 |
< |
write(*,*) 'rrf = ', rrf |
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< |
write(*,*) 'rt = ', rt |
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< |
write(*,*) 'dielect = ', dielect |
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< |
write(*,*) 'pre = ', pre |
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< |
rf_initialized = .true. |
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> |
end subroutine setCutoffsRF |
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> |
|
| 65 |
> |
subroutine createMomentMap(status) |
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> |
integer :: nAtypes |
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> |
integer :: status |
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> |
integer :: i |
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> |
real (kind=DP) :: thisDP |
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> |
logical :: thisProperty |
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> |
|
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> |
status = 0 |
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> |
|
| 74 |
> |
nAtypes = getSize(atypes) |
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|
| 76 |
< |
return |
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< |
end subroutine initialize_rf |
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< |
|
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> |
if (nAtypes == 0) then |
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> |
status = -1 |
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> |
return |
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> |
end if |
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> |
|
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> |
if (.not. allocated(MomentMap)) then |
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> |
allocate(MomentMap(nAtypes)) |
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endif |
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> |
|
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> |
do i = 1, nAtypes |
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> |
|
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> |
call getElementProperty(atypes, i, "is_DP", thisProperty) |
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> |
|
| 89 |
> |
if (thisProperty) then |
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> |
call getElementProperty(atypes, i, "dipole_moment", thisDP) |
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> |
MomentMap(i)%dipole_moment = thisDP |
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> |
endif |
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> |
|
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end do |
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> |
|
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haveMomentMap = .true. |
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> |
|
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end subroutine createMomentMap |
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> |
|
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subroutine accumulate_rf(atom1, atom2, rij, u_l) |
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|
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integer, intent(in) :: atom1, atom2 |
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real (kind = dp), intent(in) :: rij |
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< |
real (kind = dp), dimension(3,getNlocal()) :: u_l |
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> |
real (kind = dp), dimension(3,nLocal) :: u_l |
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|
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integer :: me1, me2 |
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real (kind = dp) :: taper, mu1, mu2 |
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real (kind = dp), dimension(3) :: ul1 |
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real (kind = dp), dimension(3) :: ul2 |
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|
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< |
if (.not.rf_initialized) then |
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> |
integer :: localError |
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> |
|
| 113 |
> |
if ((.not.haveDielectric).or.(.not.haveCutoffs)) then |
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write(default_error,*) 'Reaction field not initialized!' |
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return |
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endif |
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+ |
|
| 118 |
+ |
if (.not.haveMomentMap) then |
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+ |
localError = 0 |
| 120 |
+ |
call createMomentMap(localError) |
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+ |
if ( localError .ne. 0 ) then |
| 122 |
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call handleError("reaction-field", "MomentMap creation failed!") |
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return |
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end if |
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endif |
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|
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if (rij.le.rrf) then |
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|
| 129 |
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if (rij.lt.rt) then |
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taper = 1.0d0 |
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else |
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+ |
! write(*,*) 'rf in taper region' |
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taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3) |
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endif |
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|
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ul2(3) = u_l(3,atom2) |
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#endif |
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|
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< |
call getElementProperty(atypes, me1, "dipole_moment", mu1) |
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< |
call getElementProperty(atypes, me2, "dipole_moment", mu2) |
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> |
mu1 = MomentMap(me1)%dipole_moment |
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> |
mu2 = MomentMap(me2)%dipole_moment |
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|
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– |
|
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#ifdef IS_MPI |
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rf_Row(1,atom1) = rf_Row(1,atom1) + ul2(1)*mu2*taper |
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rf_Row(2,atom1) = rf_Row(2,atom1) + ul2(2)*mu2*taper |
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|
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integer, intent(in) :: atom1 |
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real(kind=dp), intent(in) :: mu1 |
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< |
real(kind=dp), dimension(3,getNlocal()) :: u_l |
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> |
real(kind=dp), dimension(3,nLocal) :: u_l |
| 188 |
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|
| 189 |
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!! should work for both MPI and non-MPI version since this is not pairwise. |
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rf(1,atom1) = rf(1,atom1) + u_l(1,atom1)*mu1 |
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real (kind=dp), intent(in) :: mu1 |
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real (kind=dp), intent(inout) :: rfpot |
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logical, intent(in) :: do_pot |
| 203 |
< |
real (kind = dp), dimension(3,getNlocal()) :: u_l |
| 204 |
< |
real (kind = dp), dimension(3,getNlocal()) :: t |
| 203 |
> |
real (kind = dp), dimension(3,nLocal) :: u_l |
| 204 |
> |
real (kind = dp), dimension(3,nLocal) :: t |
| 205 |
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|
| 206 |
< |
if (.not.rf_initialized) then |
| 206 |
> |
integer :: localError |
| 207 |
> |
|
| 208 |
> |
if ((.not.haveDielectric).or.(.not.haveCutoffs)) then |
| 209 |
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write(default_error,*) 'Reaction field not initialized!' |
| 210 |
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return |
| 211 |
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endif |
| 212 |
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|
| 213 |
+ |
if (.not.haveMomentMap) then |
| 214 |
+ |
localError = 0 |
| 215 |
+ |
call createMomentMap(localError) |
| 216 |
+ |
if ( localError .ne. 0 ) then |
| 217 |
+ |
call handleError("reaction-field", "MomentMap creation failed!") |
| 218 |
+ |
return |
| 219 |
+ |
end if |
| 220 |
+ |
endif |
| 221 |
+ |
|
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! compute torques on dipoles: |
| 223 |
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! pre converts from mu in units of debye to kcal/mol |
| 224 |
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|
| 234 |
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rfpot = rfpot - 0.5d0 * pre * mu1 * & |
| 235 |
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(rf(1,a1)*u_l(1,a1) + rf(2,a1)*u_l(2,a1) + rf(3,a1)*u_l(3,a1)) |
| 236 |
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endif |
| 237 |
< |
|
| 237 |
> |
|
| 238 |
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return |
| 239 |
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end subroutine reaction_field_final |
| 240 |
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|
| 243 |
|
integer, intent(in) :: atom1, atom2 |
| 244 |
|
real(kind=dp), dimension(3), intent(in) :: d |
| 245 |
|
real(kind=dp), intent(in) :: rij |
| 246 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 247 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: f |
| 246 |
> |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 247 |
> |
real( kind = dp ), dimension(3,nLocal) :: f |
| 248 |
|
logical, intent(in) :: do_stress |
| 249 |
|
|
| 250 |
|
real (kind = dp), dimension(3) :: ul1 |
| 251 |
|
real (kind = dp), dimension(3) :: ul2 |
| 252 |
|
real (kind = dp) :: dtdr |
| 253 |
|
real (kind = dp) :: dudx, dudy, dudz, u1dotu2 |
| 254 |
< |
integer :: me1, me2 |
| 254 |
> |
integer :: me1, me2, id1, id2 |
| 255 |
|
real (kind = dp) :: mu1, mu2 |
| 256 |
|
|
| 257 |
< |
if (.not.rf_initialized) then |
| 257 |
> |
integer :: localError |
| 258 |
> |
|
| 259 |
> |
if ((.not.haveDielectric).or.(.not.haveCutoffs)) then |
| 260 |
|
write(default_error,*) 'Reaction field not initialized!' |
| 261 |
|
return |
| 262 |
|
endif |
| 263 |
|
|
| 264 |
+ |
if (.not.haveMomentMap) then |
| 265 |
+ |
localError = 0 |
| 266 |
+ |
call createMomentMap(localError) |
| 267 |
+ |
if ( localError .ne. 0 ) then |
| 268 |
+ |
call handleError("reaction-field", "MomentMap creation failed!") |
| 269 |
+ |
return |
| 270 |
+ |
end if |
| 271 |
+ |
endif |
| 272 |
+ |
|
| 273 |
|
if (rij.le.rrf) then |
| 274 |
|
|
| 275 |
|
if (rij.lt.rt) then |
| 276 |
|
dtdr = 0.0d0 |
| 277 |
|
else |
| 278 |
+ |
! write(*,*) 'rf correct in taper region' |
| 279 |
|
dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
| 280 |
|
endif |
| 281 |
|
|
| 301 |
|
ul2(3) = u_l(3,atom2) |
| 302 |
|
#endif |
| 303 |
|
|
| 304 |
< |
call getElementProperty(atypes, me1, "dipole_moment", mu1) |
| 305 |
< |
call getElementProperty(atypes, me2, "dipole_moment", mu2) |
| 304 |
> |
mu1 = MomentMap(me1)%dipole_moment |
| 305 |
> |
mu2 = MomentMap(me2)%dipole_moment |
| 306 |
|
|
| 307 |
|
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
| 308 |
|
|
| 329 |
|
#endif |
| 330 |
|
|
| 331 |
|
if (do_stress) then |
| 332 |
< |
tau_Temp(1) = tau_Temp(1) + dudx * d(1) |
| 333 |
< |
tau_Temp(2) = tau_Temp(2) + dudx * d(2) |
| 334 |
< |
tau_Temp(3) = tau_Temp(3) + dudx * d(3) |
| 335 |
< |
tau_Temp(4) = tau_Temp(4) + dudy * d(1) |
| 336 |
< |
tau_Temp(5) = tau_Temp(5) + dudy * d(2) |
| 337 |
< |
tau_Temp(6) = tau_Temp(6) + dudy * d(3) |
| 338 |
< |
tau_Temp(7) = tau_Temp(7) + dudz * d(1) |
| 339 |
< |
tau_Temp(8) = tau_Temp(8) + dudz * d(2) |
| 340 |
< |
tau_Temp(9) = tau_Temp(9) + dudz * d(3) |
| 341 |
< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 332 |
> |
|
| 333 |
> |
#ifdef IS_MPI |
| 334 |
> |
id1 = tagRow(atom1) |
| 335 |
> |
id2 = tagColumn(atom2) |
| 336 |
> |
#else |
| 337 |
> |
id1 = atom1 |
| 338 |
> |
id2 = atom2 |
| 339 |
> |
#endif |
| 340 |
> |
|
| 341 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 342 |
> |
|
| 343 |
> |
! because the d vector is the rj - ri vector, and |
| 344 |
> |
! because dudx, dudy, and dudz are the |
| 345 |
> |
! (positive) force on atom i (negative on atom j) we need |
| 346 |
> |
! a negative sign here: |
| 347 |
> |
|
| 348 |
> |
tau_Temp(1) = tau_Temp(1) - d(1) * dudx |
| 349 |
> |
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 |
|
|
