1 |
module reaction_field |
2 |
use force_globals |
3 |
use definitions |
4 |
use atype_module |
5 |
use vector_class |
6 |
use simulation |
7 |
use status |
8 |
#ifdef IS_MPI |
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use mpiSimulation |
10 |
#endif |
11 |
implicit none |
12 |
|
13 |
PRIVATE |
14 |
|
15 |
real(kind=dp), save :: rrf = 1.0_dp |
16 |
real(kind=dp), save :: rt |
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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 :: 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 |
25 |
real(kind=DP) :: dipole_moment = 0.0_DP |
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end type MomentList |
27 |
|
28 |
type(MomentList), dimension(:),allocatable :: MomentMap |
29 |
|
30 |
PUBLIC::initialize_rf |
31 |
PUBLIC::setCutoffsRF |
32 |
PUBLIC::accumulate_rf |
33 |
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 |
contains |
38 |
|
39 |
subroutine initialize_rf(this_dielect) |
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real(kind=dp), intent(in) :: this_dielect |
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|
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dielect = this_dielect |
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|
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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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haveDielectric = .true. |
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|
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return |
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end subroutine initialize_rf |
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|
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subroutine setCutoffsRF( this_rrf, this_rt ) |
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|
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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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|
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end subroutine setCutoffsRF |
64 |
|
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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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|
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nAtypes = getSize(atypes) |
75 |
|
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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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|
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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,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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integer :: localError |
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|
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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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|
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if (.not.haveMomentMap) then |
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localError = 0 |
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call createMomentMap(localError) |
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if ( localError .ne. 0 ) then |
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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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|
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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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#ifdef IS_MPI |
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me1 = atid_Row(atom1) |
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ul1(1) = u_l_Row(1,atom1) |
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ul1(2) = u_l_Row(2,atom1) |
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ul1(3) = u_l_Row(3,atom1) |
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|
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me2 = atid_Col(atom2) |
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ul2(1) = u_l_Col(1,atom2) |
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ul2(2) = u_l_Col(2,atom2) |
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ul2(3) = u_l_Col(3,atom2) |
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#else |
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me1 = atid(atom1) |
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ul1(1) = u_l(1,atom1) |
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ul1(2) = u_l(2,atom1) |
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ul1(3) = u_l(3,atom1) |
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|
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me2 = atid(atom2) |
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ul2(1) = u_l(1,atom2) |
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ul2(2) = u_l(2,atom2) |
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ul2(3) = u_l(3,atom2) |
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#endif |
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|
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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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#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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rf_Row(3,atom1) = rf_Row(3,atom1) + ul2(3)*mu2*taper |
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|
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rf_Col(1,atom2) = rf_Col(1,atom2) + ul1(1)*mu1*taper |
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rf_Col(2,atom2) = rf_Col(2,atom2) + ul1(2)*mu1*taper |
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rf_Col(3,atom2) = rf_Col(3,atom2) + ul1(3)*mu1*taper |
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#else |
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rf(1,atom1) = rf(1,atom1) + ul2(1)*mu2*taper |
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rf(2,atom1) = rf(2,atom1) + ul2(2)*mu2*taper |
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rf(3,atom1) = rf(3,atom1) + ul2(3)*mu2*taper |
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|
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rf(1,atom2) = rf(1,atom2) + ul1(1)*mu1*taper |
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rf(2,atom2) = rf(2,atom2) + ul1(2)*mu1*taper |
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rf(3,atom2) = rf(3,atom2) + ul1(3)*mu1*taper |
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#endif |
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|
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endif |
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return |
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end subroutine accumulate_rf |
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|
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subroutine accumulate_self_rf(atom1, mu1, u_l) |
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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,nLocal) :: u_l |
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|
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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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rf(2,atom1) = rf(2,atom1) + u_l(2,atom1)*mu1 |
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rf(3,atom1) = rf(3,atom1) + u_l(3,atom1)*mu1 |
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|
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return |
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end subroutine accumulate_self_rf |
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|
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subroutine reaction_field_final(a1, mu1, u_l, rfpot, t, do_pot) |
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|
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integer, intent(in) :: a1 |
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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 |
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real (kind = dp), dimension(3,nLocal) :: u_l |
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real (kind = dp), dimension(3,nLocal) :: t |
205 |
|
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integer :: localError |
207 |
|
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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 |
212 |
|
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if (.not.haveMomentMap) then |
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localError = 0 |
215 |
call createMomentMap(localError) |
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if ( localError .ne. 0 ) then |
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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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! compute torques on dipoles: |
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! pre converts from mu in units of debye to kcal/mol |
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|
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! The torque contribution is dipole cross reaction_field |
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|
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t(1,a1) = t(1,a1) + pre*mu1*(u_l(2,a1)*rf(3,a1) - u_l(3,a1)*rf(2,a1)) |
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t(2,a1) = t(2,a1) + pre*mu1*(u_l(3,a1)*rf(1,a1) - u_l(1,a1)*rf(3,a1)) |
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t(3,a1) = t(3,a1) + pre*mu1*(u_l(1,a1)*rf(2,a1) - u_l(2,a1)*rf(1,a1)) |
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|
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! the potential contribution is -1/2 dipole dot reaction_field |
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|
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if (do_pot) then |
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rfpot = rfpot - 0.5d0 * pre * mu1 * & |
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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)) |
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endif |
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|
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return |
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end subroutine reaction_field_final |
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|
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subroutine rf_correct_forces(atom1, atom2, d, rij, u_l, f, do_stress) |
242 |
|
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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,nLocal) :: u_l |
247 |
real( kind = dp ), dimension(3,nLocal) :: f |
248 |
logical, intent(in) :: do_stress |
249 |
|
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real (kind = dp), dimension(3) :: ul1 |
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real (kind = dp), dimension(3) :: ul2 |
252 |
real (kind = dp) :: dtdr |
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real (kind = dp) :: dudx, dudy, dudz, u1dotu2 |
254 |
integer :: me1, me2, id1, id2 |
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real (kind = dp) :: mu1, mu2 |
256 |
|
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 |
|
282 |
#ifdef IS_MPI |
283 |
me1 = atid_Row(atom1) |
284 |
ul1(1) = u_l_Row(1,atom1) |
285 |
ul1(2) = u_l_Row(2,atom1) |
286 |
ul1(3) = u_l_Row(3,atom1) |
287 |
|
288 |
me2 = atid_Col(atom2) |
289 |
ul2(1) = u_l_Col(1,atom2) |
290 |
ul2(2) = u_l_Col(2,atom2) |
291 |
ul2(3) = u_l_Col(3,atom2) |
292 |
#else |
293 |
me1 = atid(atom1) |
294 |
ul1(1) = u_l(1,atom1) |
295 |
ul1(2) = u_l(2,atom1) |
296 |
ul1(3) = u_l(3,atom1) |
297 |
|
298 |
me2 = atid(atom2) |
299 |
ul2(1) = u_l(1,atom2) |
300 |
ul2(2) = u_l(2,atom2) |
301 |
ul2(3) = u_l(3,atom2) |
302 |
#endif |
303 |
|
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 |
|
309 |
dudx = - pre*mu1*mu2*u1dotu2*dtdr*d(1)/rij |
310 |
dudy = - pre*mu1*mu2*u1dotu2*dtdr*d(2)/rij |
311 |
dudz = - pre*mu1*mu2*u1dotu2*dtdr*d(3)/rij |
312 |
|
313 |
#ifdef IS_MPI |
314 |
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
315 |
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
316 |
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
317 |
|
318 |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
319 |
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
320 |
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
321 |
#else |
322 |
f(1,atom1) = f(1,atom1) + dudx |
323 |
f(2,atom1) = f(2,atom1) + dudy |
324 |
f(3,atom1) = f(3,atom1) + dudz |
325 |
|
326 |
f(1,atom2) = f(1,atom2) - dudx |
327 |
f(2,atom2) = f(2,atom2) - dudy |
328 |
f(3,atom2) = f(3,atom2) - dudz |
329 |
#endif |
330 |
|
331 |
if (do_stress) then |
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 |
|
363 |
return |
364 |
end subroutine rf_correct_forces |
365 |
end module reaction_field |