| 5 |
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use atype_module |
| 6 |
|
use vector_class |
| 7 |
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use simulation |
| 8 |
+ |
use status |
| 9 |
|
#ifdef IS_MPI |
| 10 |
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use mpiSimulation |
| 11 |
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#endif |
| 12 |
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implicit none |
| 13 |
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|
| 14 |
< |
real(kind=dp), save :: rrf |
| 15 |
< |
real(kind=dp), save :: rt |
| 16 |
< |
real(kind=dp), save :: rrfsq |
| 17 |
< |
real(kind=dp), save :: pre |
| 18 |
< |
logical, save :: dipole_initialized = .false. |
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> |
PRIVATE |
| 15 |
> |
real(kind=dp), save :: rrf = 0.0 |
| 16 |
> |
real(kind=dp), save :: rt = 0.0 |
| 17 |
> |
real(kind=dp), save :: pre = 0.0 |
| 18 |
> |
logical, save :: haveCutoffs = .false. |
| 19 |
> |
logical, save :: haveMomentMap = .false. |
| 20 |
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|
| 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 |
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contains |
| 31 |
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|
| 32 |
< |
subroutine initialize_dipole(this_rrf, this_rt) |
| 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 |
| 35 |
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rt = this_rt |
| 36 |
< |
rrfsq = rrf * rrf |
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< |
! pre converts from mu in units of debye to kcal/mol |
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> |
|
| 37 |
> |
! pre converts from mu in units of debye to kcal/mol |
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pre = 14.38362_dp |
| 39 |
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|
| 40 |
< |
dipole_initialized = .true. |
| 40 |
> |
haveCutoffs = .true. |
| 41 |
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|
| 42 |
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return |
| 43 |
< |
end subroutine initialize_dipole |
| 43 |
> |
end subroutine setCutoffsDipole |
| 44 |
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|
| 45 |
+ |
subroutine createMomentMap(status) |
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+ |
integer :: nAtypes |
| 47 |
+ |
integer :: status |
| 48 |
+ |
integer :: i |
| 49 |
+ |
real (kind=DP) :: thisDP |
| 50 |
+ |
logical :: thisProperty |
| 51 |
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|
| 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 |
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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) |
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+ |
MomentMap(i)%dipole_moment = thisDP |
| 72 |
+ |
endif |
| 73 |
+ |
|
| 74 |
+ |
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 |
+ |
|
| 81 |
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subroutine do_dipole_pair(atom1, atom2, d, rij, r2, pot, u_l, f, t, & |
| 82 |
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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 |
| 86 |
> |
integer atom1, atom2, me1, me2, id1, id2 |
| 87 |
> |
integer :: localError |
| 88 |
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real(kind=dp) :: rij, mu1, mu2 |
| 89 |
< |
real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5, pre |
| 89 |
> |
real(kind=dp) :: dfact1, dfact2, dip2, r2, r3, r5 |
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real(kind=dp) :: dudx, dudy, dudz, dudu1x, dudu1y, dudu1z |
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real(kind=dp) :: dudu2x, dudu2y, dudu2z, rdotu1, rdotu2, u1dotu2 |
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real(kind=dp) :: taper, dtdr, vterm |
| 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 |
|
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 |
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me1 = atid_Row(atom1) |
| 119 |
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ul1(1) = u_l_Row(1,atom1) |
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ul2(3) = u_l(3,atom2) |
| 137 |
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#endif |
| 138 |
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|
| 139 |
< |
if( atom1 .eq. 2 )then |
| 140 |
< |
write (*,*) 'ul =', ul1(1), ul1(2), ul1(3) |
| 85 |
< |
endif |
| 139 |
> |
mu1 = MomentMap(me1)%dipole_moment |
| 140 |
> |
mu2 = MomentMap(me2)%dipole_moment |
| 141 |
|
|
| 87 |
– |
if( atom2 .eq. 2 )then |
| 88 |
– |
write (*,*) 'ul =', ul2(1), ul2(2), ul2(3) |
| 89 |
– |
endif |
| 90 |
– |
|
| 91 |
– |
|
| 92 |
– |
call getElementProperty(atypes, me1, "dipole_moment", mu1) |
| 93 |
– |
call getElementProperty(atypes, me2, "dipole_moment", mu2) |
| 94 |
– |
|
| 142 |
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if (rij.le.rrf) then |
| 143 |
|
|
| 144 |
|
if (rij.lt.rt) then |
| 157 |
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u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
| 158 |
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|
| 159 |
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dip2 = pre * mu1 * mu2 |
| 113 |
– |
|
| 160 |
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dfact1 = 3.0d0*dip2 / r2 |
| 161 |
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dfact2 = 3.0d0*dip2 / r5 |
| 162 |
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|
| 185 |
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(5.0d0*(rdotu1*rdotu2)/r5)) - & |
| 186 |
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dfact2*(ul1(3)*rdotu2 + ul2(3)*rdotu1))*taper + & |
| 187 |
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vterm*dtdr*d(3)/rij |
| 188 |
< |
|
| 188 |
> |
|
| 189 |
|
dudu1x = (dip2*((ul2(1)/r3) - (3.0d0*d(1)*rdotu2/r5)))*taper |
| 190 |
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dudu1y = (dip2*((ul2(2)/r3) - (3.0d0*d(2)*rdotu2/r5)))*taper |
| 191 |
|
dudu1z = (dip2*((ul2(3)/r3) - (3.0d0*d(3)*rdotu2/r5)))*taper |
| 192 |
< |
|
| 192 |
> |
|
| 193 |
|
dudu2x = (dip2*((ul1(1)/r3) - (3.0d0*d(1)*rdotu1/r5)))*taper |
| 194 |
|
dudu2y = (dip2*((ul1(2)/r3) - (3.0d0*d(2)*rdotu1/r5)))*taper |
| 195 |
|
dudu2z = (dip2*((ul1(3)/r3) - (3.0d0*d(3)*rdotu1/r5)))*taper |
| 196 |
|
|
| 197 |
< |
|
| 197 |
> |
|
| 198 |
|
#ifdef IS_MPI |
| 199 |
< |
f_Row(1,atom1) = f_Row(1,atom1) - dudx |
| 200 |
< |
f_Row(2,atom1) = f_Row(2,atom1) - dudy |
| 201 |
< |
f_Row(3,atom1) = f_Row(3,atom1) - dudz |
| 199 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
| 200 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
| 201 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
| 202 |
|
|
| 203 |
< |
f_Col(1,atom2) = f_Col(1,atom2) + dudx |
| 204 |
< |
f_Col(2,atom2) = f_Col(2,atom2) + dudy |
| 205 |
< |
f_Col(3,atom2) = f_Col(3,atom2) + dudz |
| 203 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
| 204 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
| 205 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
| 206 |
|
|
| 207 |
|
t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
| 208 |
|
t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
| 212 |
|
t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
| 213 |
|
t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
| 214 |
|
#else |
| 215 |
< |
f(1,atom1) = f(1,atom1) - dudx |
| 216 |
< |
f(2,atom1) = f(2,atom1) - dudy |
| 217 |
< |
f(3,atom1) = f(3,atom1) - dudz |
| 215 |
> |
f(1,atom1) = f(1,atom1) + dudx |
| 216 |
> |
f(2,atom1) = f(2,atom1) + dudy |
| 217 |
> |
f(3,atom1) = f(3,atom1) + dudz |
| 218 |
|
|
| 219 |
< |
f(1,atom2) = f(1,atom2) + dudx |
| 220 |
< |
f(2,atom2) = f(2,atom2) + dudy |
| 221 |
< |
f(3,atom2) = f(3,atom2) + dudz |
| 219 |
> |
f(1,atom2) = f(1,atom2) - dudx |
| 220 |
> |
f(2,atom2) = f(2,atom2) - dudy |
| 221 |
> |
f(3,atom2) = f(3,atom2) - dudz |
| 222 |
|
|
| 223 |
|
t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
| 224 |
|
t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
| 228 |
|
t(2,atom2) = t(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
| 229 |
|
t(3,atom2) = t(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
| 230 |
|
#endif |
| 231 |
< |
|
| 231 |
> |
|
| 232 |
|
if (do_stress) then |
| 233 |
< |
tau_Temp(1) = tau_Temp(1) + dudx * d(1) |
| 234 |
< |
tau_Temp(2) = tau_Temp(2) + dudx * d(2) |
| 235 |
< |
tau_Temp(3) = tau_Temp(3) + dudx * d(3) |
| 236 |
< |
tau_Temp(4) = tau_Temp(4) + dudy * d(1) |
| 237 |
< |
tau_Temp(5) = tau_Temp(5) + dudy * d(2) |
| 238 |
< |
tau_Temp(6) = tau_Temp(6) + dudy * d(3) |
| 239 |
< |
tau_Temp(7) = tau_Temp(7) + dudz * d(1) |
| 240 |
< |
tau_Temp(8) = tau_Temp(8) + dudz * d(2) |
| 241 |
< |
tau_Temp(9) = tau_Temp(9) + dudz * d(3) |
| 242 |
< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 233 |
> |
|
| 234 |
> |
#ifdef IS_MPI |
| 235 |
> |
id1 = tagRow(atom1) |
| 236 |
> |
id2 = tagColumn(atom2) |
| 237 |
> |
#else |
| 238 |
> |
id1 = atom1 |
| 239 |
> |
id2 = atom2 |
| 240 |
> |
#endif |
| 241 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 242 |
> |
|
| 243 |
> |
! because the d vector is the rj - ri vector, and |
| 244 |
> |
! because dudx, dudy, dudz are the (positive) force on |
| 245 |
> |
! atom i (negative on atom j) we need a negative sign here: |
| 246 |
> |
|
| 247 |
> |
tau_Temp(1) = tau_Temp(1) - d(1) * dudx |
| 248 |
> |
tau_Temp(2) = tau_Temp(2) - d(1) * dudy |
| 249 |
> |
tau_Temp(3) = tau_Temp(3) - d(1) * dudz |
| 250 |
> |
tau_Temp(4) = tau_Temp(4) - d(2) * dudx |
| 251 |
> |
tau_Temp(5) = tau_Temp(5) - d(2) * dudy |
| 252 |
> |
tau_Temp(6) = tau_Temp(6) - d(2) * dudz |
| 253 |
> |
tau_Temp(7) = tau_Temp(7) - d(3) * dudx |
| 254 |
> |
tau_Temp(8) = tau_Temp(8) - d(3) * dudy |
| 255 |
> |
tau_Temp(9) = tau_Temp(9) - d(3) * dudz |
| 256 |
> |
|
| 257 |
> |
virial_Temp = virial_Temp + & |
| 258 |
> |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 259 |
> |
|
| 260 |
> |
endif |
| 261 |
|
endif |
| 262 |
|
|
| 263 |
|
endif |
