| 46 |
|
use vector_class |
| 47 |
|
use simulation |
| 48 |
|
use status |
| 49 |
+ |
use electrostatic_module |
| 50 |
|
#ifdef IS_MPI |
| 51 |
|
use mpiSimulation |
| 52 |
|
#endif |
| 59 |
|
real(kind=dp), save :: dielect = 1.0_dp |
| 60 |
|
real(kind=dp), save :: rrfsq = 1.0_dp |
| 61 |
|
real(kind=dp), save :: pre |
| 62 |
+ |
|
| 63 |
|
logical, save :: haveCutoffs = .false. |
| 62 |
– |
logical, save :: haveMomentMap = .false. |
| 64 |
|
logical, save :: haveDielectric = .false. |
| 65 |
|
|
| 65 |
– |
type :: MomentList |
| 66 |
– |
real(kind=DP) :: dipole_moment = 0.0_DP |
| 67 |
– |
end type MomentList |
| 68 |
– |
|
| 69 |
– |
type(MomentList), dimension(:),allocatable :: MomentMap |
| 70 |
– |
|
| 66 |
|
PUBLIC::initialize_rf |
| 67 |
|
PUBLIC::setCutoffsRF |
| 68 |
|
PUBLIC::accumulate_rf |
| 77 |
|
|
| 78 |
|
dielect = this_dielect |
| 79 |
|
|
| 80 |
< |
pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
| 80 |
> |
pre = pre22 * 2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
| 81 |
|
|
| 82 |
|
haveDielectric = .true. |
| 83 |
|
|
| 92 |
|
rt = this_rt |
| 93 |
|
|
| 94 |
|
rrfsq = rrf * rrf |
| 95 |
< |
pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
| 95 |
> |
pre = pre22 * 2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
| 96 |
|
|
| 97 |
|
haveCutoffs = .true. |
| 98 |
|
|
| 99 |
|
end subroutine setCutoffsRF |
| 105 |
– |
|
| 106 |
– |
subroutine createMomentMap(status) |
| 107 |
– |
integer :: nAtypes |
| 108 |
– |
integer :: status |
| 109 |
– |
integer :: i |
| 110 |
– |
real (kind=DP) :: thisDP |
| 111 |
– |
logical :: thisProperty |
| 112 |
– |
|
| 113 |
– |
status = 0 |
| 114 |
– |
|
| 115 |
– |
nAtypes = getSize(atypes) |
| 116 |
– |
|
| 117 |
– |
if (nAtypes == 0) then |
| 118 |
– |
status = -1 |
| 119 |
– |
return |
| 120 |
– |
end if |
| 121 |
– |
|
| 122 |
– |
if (.not. allocated(MomentMap)) then |
| 123 |
– |
allocate(MomentMap(nAtypes)) |
| 124 |
– |
endif |
| 125 |
– |
|
| 126 |
– |
!!do i = 1, nAtypes |
| 127 |
– |
!! |
| 128 |
– |
!! call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
| 129 |
– |
!! |
| 130 |
– |
!! if (thisProperty) then |
| 131 |
– |
!! call getElementProperty(atypes, i, "dipole_moment", thisDP) |
| 132 |
– |
!! MomentMap(i)%dipole_moment = thisDP |
| 133 |
– |
!! endif |
| 134 |
– |
!! |
| 135 |
– |
!!end do |
| 136 |
– |
|
| 137 |
– |
haveMomentMap = .true. |
| 138 |
– |
|
| 139 |
– |
end subroutine createMomentMap |
| 100 |
|
|
| 101 |
|
subroutine accumulate_rf(atom1, atom2, rij, eFrame, taper) |
| 102 |
|
|
| 115 |
|
if ((.not.haveDielectric).or.(.not.haveCutoffs)) then |
| 116 |
|
write(default_error,*) 'Reaction field not initialized!' |
| 117 |
|
return |
| 118 |
< |
endif |
| 159 |
< |
|
| 160 |
< |
if (.not.haveMomentMap) then |
| 161 |
< |
localError = 0 |
| 162 |
< |
call createMomentMap(localError) |
| 163 |
< |
if ( localError .ne. 0 ) then |
| 164 |
< |
call handleError("reaction-field", "MomentMap creation failed!") |
| 165 |
< |
return |
| 166 |
< |
end if |
| 167 |
< |
endif |
| 168 |
< |
|
| 118 |
> |
endif |
| 119 |
|
|
| 120 |
|
#ifdef IS_MPI |
| 121 |
|
me1 = atid_Row(atom1) |
| 139 |
|
ul2(3) = eFrame(9,atom2) |
| 140 |
|
#endif |
| 141 |
|
|
| 142 |
< |
mu1 = MomentMap(me1)%dipole_moment |
| 143 |
< |
mu2 = MomentMap(me2)%dipole_moment |
| 142 |
> |
mu1 = getDipoleMoment(me1) |
| 143 |
> |
mu2 = getDipoleMoment(me2) |
| 144 |
|
|
| 145 |
|
#ifdef IS_MPI |
| 146 |
|
rf_Row(1,atom1) = rf_Row(1,atom1) + ul2(1)*mu2*taper |
| 194 |
|
return |
| 195 |
|
endif |
| 196 |
|
|
| 247 |
– |
if (.not.haveMomentMap) then |
| 248 |
– |
localError = 0 |
| 249 |
– |
call createMomentMap(localError) |
| 250 |
– |
if ( localError .ne. 0 ) then |
| 251 |
– |
call handleError("reaction-field", "MomentMap creation failed!") |
| 252 |
– |
return |
| 253 |
– |
end if |
| 254 |
– |
endif |
| 255 |
– |
|
| 197 |
|
! compute torques on dipoles: |
| 198 |
|
! pre converts from mu in units of debye to kcal/mol |
| 199 |
|
|
| 236 |
|
return |
| 237 |
|
endif |
| 238 |
|
|
| 298 |
– |
if (.not.haveMomentMap) then |
| 299 |
– |
localError = 0 |
| 300 |
– |
call createMomentMap(localError) |
| 301 |
– |
if ( localError .ne. 0 ) then |
| 302 |
– |
call handleError("reaction-field", "MomentMap creation failed!") |
| 303 |
– |
return |
| 304 |
– |
end if |
| 305 |
– |
endif |
| 306 |
– |
|
| 239 |
|
if (rij.le.rrf) then |
| 240 |
|
|
| 241 |
|
if (rij.lt.rt) then |
| 267 |
|
ul2(3) = eFrame(9,atom2) |
| 268 |
|
#endif |
| 269 |
|
|
| 270 |
< |
mu1 = MomentMap(me1)%dipole_moment |
| 271 |
< |
mu2 = MomentMap(me2)%dipole_moment |
| 270 |
> |
mu1 = getDipoleMoment(me1) |
| 271 |
> |
mu2 = getDipoleMoment(me2) |
| 272 |
|
|
| 273 |
|
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
| 274 |
|
|
