| 5 |
|
use atype_module |
| 6 |
|
use vector_class |
| 7 |
|
use simulation |
| 8 |
+ |
use status |
| 9 |
|
#ifdef IS_MPI |
| 10 |
|
use mpiSimulation |
| 11 |
|
#endif |
| 15 |
|
real(kind=dp), save :: rrf = 0.0 |
| 16 |
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real(kind=dp), save :: rt = 0.0 |
| 17 |
|
real(kind=dp), save :: pre = 0.0 |
| 18 |
< |
logical, save :: dipole_initialized = .false. |
| 18 |
> |
logical, save :: haveCutoffs = .false. |
| 19 |
> |
logical, save :: haveMomentMap = .false. |
| 20 |
|
|
| 19 |
– |
|
| 21 |
|
public::setCutoffsDipole |
| 22 |
|
public::do_dipole_pair |
| 23 |
|
|
| 24 |
+ |
type :: MomentList |
| 25 |
+ |
real(kind=DP) :: dipole_moment = 0.0_DP |
| 26 |
+ |
end type MomentList |
| 27 |
+ |
|
| 28 |
+ |
type(MomentList), dimension(:),allocatable :: MomentMap |
| 29 |
+ |
|
| 30 |
|
contains |
| 31 |
|
|
| 32 |
|
subroutine setCutoffsDipole(this_rrf, this_rt) |
| 37 |
|
! pre converts from mu in units of debye to kcal/mol |
| 38 |
|
pre = 14.38362_dp |
| 39 |
|
|
| 40 |
< |
dipole_initialized = .true. |
| 40 |
> |
haveCutoffs = .true. |
| 41 |
|
|
| 42 |
|
return |
| 43 |
|
end subroutine setCutoffsDipole |
| 44 |
|
|
| 45 |
+ |
subroutine createMomentMap(status) |
| 46 |
+ |
integer :: nAtypes |
| 47 |
+ |
integer :: status |
| 48 |
+ |
integer :: i |
| 49 |
+ |
real (kind=DP) :: thisDP |
| 50 |
+ |
logical :: thisProperty |
| 51 |
+ |
|
| 52 |
+ |
status = 0 |
| 53 |
+ |
|
| 54 |
+ |
nAtypes = getSize(atypes) |
| 55 |
+ |
|
| 56 |
+ |
if (nAtypes == 0) then |
| 57 |
+ |
status = -1 |
| 58 |
+ |
return |
| 59 |
+ |
end if |
| 60 |
+ |
|
| 61 |
+ |
if (.not. allocated(MomentMap)) then |
| 62 |
+ |
allocate(MomentMap(nAtypes)) |
| 63 |
+ |
endif |
| 64 |
+ |
|
| 65 |
+ |
do i = 1, nAtypes |
| 66 |
+ |
|
| 67 |
+ |
call getElementProperty(atypes, i, "is_DP", thisProperty) |
| 68 |
+ |
|
| 69 |
+ |
if (thisProperty) then |
| 70 |
+ |
call getElementProperty(atypes, i, "dipole_moment", thisDP) |
| 71 |
+ |
MomentMap(i)%dipole_moment = thisDP |
| 72 |
+ |
endif |
| 73 |
+ |
|
| 74 |
+ |
end do |
| 75 |
+ |
|
| 76 |
+ |
haveMomentMap = .true. |
| 77 |
+ |
|
| 78 |
+ |
end subroutine createMomentMap |
| 79 |
+ |
|
| 80 |
+ |
|
| 81 |
|
subroutine do_dipole_pair(atom1, atom2, d, rij, r2, pot, u_l, f, t, & |
| 82 |
|
do_pot, do_stress) |
| 83 |
|
|
| 84 |
|
logical :: do_pot, do_stress |
| 85 |
|
|
| 86 |
|
integer atom1, atom2, me1, me2, id1, id2 |
| 87 |
+ |
integer :: localError |
| 88 |
|
real(kind=dp) :: rij, mu1, mu2 |
| 89 |
|
real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5 |
| 90 |
|
real(kind=dp) :: dudx, dudy, dudz, dudu1x, dudu1y, dudu1z |
| 100 |
|
real (kind = dp), dimension(3) :: ul1 |
| 101 |
|
real (kind = dp), dimension(3) :: ul2 |
| 102 |
|
|
| 103 |
< |
if (.not.dipole_initialized) then |
| 104 |
< |
write(default_error,*) 'Dipole-dipole not initialized!' |
| 103 |
> |
if (.not. haveCutoffs) then |
| 104 |
> |
write(default_error,*) 'Dipole-dipole does not have cutoffs set!' |
| 105 |
|
return |
| 106 |
|
endif |
| 107 |
< |
|
| 107 |
> |
|
| 108 |
> |
if (.not.haveMomentMap) then |
| 109 |
> |
localError = 0 |
| 110 |
> |
call createMomentMap(localError) |
| 111 |
> |
if ( localError .ne. 0 ) then |
| 112 |
> |
call handleError("dipole-dipole", "MomentMap creation failed!") |
| 113 |
> |
return |
| 114 |
> |
end if |
| 115 |
> |
endif |
| 116 |
> |
|
| 117 |
|
#ifdef IS_MPI |
| 118 |
|
me1 = atid_Row(atom1) |
| 119 |
|
ul1(1) = u_l_Row(1,atom1) |
| 136 |
|
ul2(3) = u_l(3,atom2) |
| 137 |
|
#endif |
| 138 |
|
|
| 139 |
+ |
mu1 = MomentMap(me1)%dipole_moment |
| 140 |
+ |
mu2 = MomentMap(me2)%dipole_moment |
| 141 |
|
|
| 87 |
– |
call getElementProperty(atypes, me1, "dipole_moment", mu1) |
| 88 |
– |
call getElementProperty(atypes, me2, "dipole_moment", mu2) |
| 89 |
– |
|
| 142 |
|
if (rij.le.rrf) then |
| 143 |
|
|
| 144 |
|
if (rij.lt.rt) then |
| 148 |
|
taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3) |
| 149 |
|
dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
| 150 |
|
endif |
| 151 |
< |
|
| 151 |
> |
|
| 152 |
|
r3 = r2*rij |
| 153 |
|
r5 = r3*r2 |
| 154 |
|
|
| 155 |
|
rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3) |
| 156 |
|
rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3) |
| 157 |
|
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
| 158 |
< |
|
| 158 |
> |
|
| 159 |
|
dip2 = pre * mu1 * mu2 |
| 160 |
|
dfact1 = 3.0d0*dip2 / r2 |
| 161 |
|
dfact2 = 3.0d0*dip2 / r5 |
| 162 |
< |
|
| 162 |
> |
|
| 163 |
|
vterm = dip2*((u1dotu2/r3) - 3.0d0*(rdotu1*rdotu2/r5)) |
| 164 |
< |
|
| 164 |
> |
|
| 165 |
|
if (do_pot) then |
| 166 |
|
#ifdef IS_MPI |
| 167 |
|
pot_row(atom1) = pot_row(atom1) + 0.5d0*vterm*taper |
