| 5 |
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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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|
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PRIVATE |
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< |
real(kind=dp), save :: rrf = 0.0 |
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> |
real(kind=dp), save :: ecr = 0.0 |
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real(kind=dp), save :: rt = 0.0 |
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real(kind=dp), save :: pre = 0.0 |
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< |
logical, save :: dipole_initialized = .false. |
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> |
logical, save :: haveCutoffs = .false. |
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> |
logical, save :: haveMomentMap = .false. |
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|
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– |
|
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public::setCutoffsDipole |
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public::do_dipole_pair |
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|
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+ |
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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+ |
|
| 28 |
+ |
type(MomentList), dimension(:),allocatable :: MomentMap |
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+ |
|
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contains |
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|
| 32 |
< |
subroutine setCutoffsDipole(this_rrf, this_rt) |
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< |
real(kind=dp), intent(in) :: this_rrf, this_rt |
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< |
rrf = this_rrf |
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> |
subroutine setCutoffsDipole(this_ecr, this_rt) |
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> |
real(kind=dp), intent(in) :: this_ecr, this_rt |
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> |
ecr = this_ecr |
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rt = this_rt |
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< |
! pre converts from mu in units of debye to kcal/mol |
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> |
|
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> |
! pre converts from mu in units of debye to kcal/mol |
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pre = 14.38362_dp |
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|
| 40 |
< |
dipole_initialized = .true. |
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> |
haveCutoffs = .true. |
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|
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return |
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end subroutine setCutoffsDipole |
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|
| 45 |
+ |
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 |
| 50 |
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logical :: thisProperty |
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|
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status = 0 |
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+ |
|
| 54 |
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nAtypes = getSize(atypes) |
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+ |
|
| 56 |
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if (nAtypes == 0) then |
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status = -1 |
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+ |
return |
| 59 |
+ |
end if |
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+ |
|
| 61 |
+ |
if (.not. allocated(MomentMap)) then |
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allocate(MomentMap(nAtypes)) |
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+ |
endif |
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+ |
|
| 65 |
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do i = 1, nAtypes |
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+ |
|
| 67 |
+ |
call getElementProperty(atypes, i, "is_DP", thisProperty) |
| 68 |
+ |
|
| 69 |
+ |
if (thisProperty) then |
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+ |
call getElementProperty(atypes, i, "dipole_moment", thisDP) |
| 71 |
+ |
MomentMap(i)%dipole_moment = thisDP |
| 72 |
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endif |
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+ |
|
| 74 |
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end do |
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+ |
|
| 76 |
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haveMomentMap = .true. |
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+ |
|
| 78 |
+ |
end subroutine createMomentMap |
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+ |
|
| 80 |
+ |
|
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subroutine do_dipole_pair(atom1, atom2, d, rij, r2, pot, u_l, f, t, & |
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do_pot, do_stress) |
| 83 |
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|
| 84 |
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logical :: do_pot, do_stress |
| 85 |
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|
| 86 |
|
integer atom1, atom2, me1, me2, id1, id2 |
| 87 |
+ |
integer :: localError |
| 88 |
|
real(kind=dp) :: rij, mu1, mu2 |
| 89 |
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real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5 |
| 90 |
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real(kind=dp) :: dudx, dudy, dudz, dudu1x, dudu1y, dudu1z |
| 93 |
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|
| 94 |
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real( kind = dp ) :: pot |
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real( kind = dp ), dimension(3) :: d |
| 96 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 97 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: f |
| 98 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: t |
| 96 |
> |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 97 |
> |
real( kind = dp ), dimension(3,nLocal) :: f |
| 98 |
> |
real( kind = dp ), dimension(3,nLocal) :: t |
| 99 |
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|
| 100 |
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real (kind = dp), dimension(3) :: ul1 |
| 101 |
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real (kind = dp), dimension(3) :: ul2 |
| 102 |
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|
| 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 |
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return |
| 106 |
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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 |
|
|
| 142 |
< |
call getElementProperty(atypes, me1, "dipole_moment", mu1) |
| 87 |
< |
call getElementProperty(atypes, me2, "dipole_moment", mu2) |
| 88 |
< |
|
| 89 |
< |
if (rij.le.rrf) then |
| 142 |
> |
if (rij.le.ecr) then |
| 143 |
|
|
| 144 |
|
if (rij.lt.rt) then |
| 145 |
|
taper = 1.0d0 |
| 146 |
|
dtdr = 0.0d0 |
| 147 |
|
else |
| 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) |
| 148 |
> |
taper = (ecr + 2.0d0*rij - 3.0d0*rt)*(ecr-rij)**2/ ((ecr-rt)**3) |
| 149 |
> |
dtdr = 6.0d0*(rij*rij - rij*rt - rij*ecr +ecr*rt)/((ecr-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 |
