| 8 |
|
#endif |
| 9 |
|
implicit none |
| 10 |
|
|
| 11 |
< |
contains |
| 11 |
> |
real(kind=dp), save :: rrf |
| 12 |
> |
real(kind=dp), save :: rt |
| 13 |
> |
real(kind=dp), save :: dielect |
| 14 |
> |
real(kind=dp), save :: rrfsq |
| 15 |
> |
real(kind=dp), save :: pre |
| 16 |
> |
logical, save :: rf_initialized = .false. |
| 17 |
|
|
| 18 |
+ |
contains |
| 19 |
+ |
|
| 20 |
+ |
subroutine initialize_rf() |
| 21 |
+ |
rrf = getRrf() |
| 22 |
+ |
rt = getRt() |
| 23 |
+ |
dielect = getDielect() |
| 24 |
+ |
|
| 25 |
+ |
rrfsq = rrf * rrf |
| 26 |
+ |
pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
| 27 |
+ |
|
| 28 |
+ |
rf_initialized = .true. |
| 29 |
+ |
|
| 30 |
+ |
return |
| 31 |
+ |
end subroutine initialize_rf |
| 32 |
+ |
|
| 33 |
|
subroutine accumulate_rf(atom1, atom2, rij, u_l) |
| 34 |
|
|
| 35 |
|
integer, intent(in) :: atom1, atom2 |
| 37 |
|
real (kind = dp), dimension(3, getNlocal()) :: u_l |
| 38 |
|
|
| 39 |
|
integer :: me1, me2 |
| 40 |
< |
real (kind = dp) :: rrf, rt, taper, mu1, mu2 |
| 40 |
> |
real (kind = dp) :: taper, mu1, mu2 |
| 41 |
|
real (kind = dp), dimension(3) :: ul1 |
| 42 |
< |
real (kind = dp), dimension(3) :: ul2 |
| 42 |
> |
real (kind = dp), dimension(3) :: ul2 |
| 43 |
> |
|
| 44 |
> |
if (.not.rf_initialized) then |
| 45 |
> |
write(default_error,*) 'Reaction field not initialized!' |
| 46 |
> |
return |
| 47 |
> |
endif |
| 48 |
|
|
| 24 |
– |
rrf = getRrf() |
| 25 |
– |
|
| 49 |
|
if (rij.le.rrf) then |
| 50 |
< |
|
| 28 |
< |
rt = getRt() |
| 29 |
< |
|
| 50 |
> |
|
| 51 |
|
if (rij.lt.rt) then |
| 52 |
|
taper = 1.0d0 |
| 53 |
|
else |
| 116 |
|
return |
| 117 |
|
end subroutine accumulate_self_rf |
| 118 |
|
|
| 119 |
< |
subroutine reaction_field(a1, mu1, u_l, rfpot, t, do_pot) |
| 119 |
> |
subroutine reaction_field_final(a1, mu1, u_l, rfpot, t, do_pot) |
| 120 |
|
|
| 121 |
+ |
integer, intent(in) :: a1 |
| 122 |
+ |
real (kind=dp), intent(in) :: mu1 |
| 123 |
+ |
real (kind=dp), intent(inout) :: rfpot |
| 124 |
+ |
logical, intent(in) :: do_pot |
| 125 |
+ |
real (kind = dp), dimension(3, getNlocal()) :: u_l |
| 126 |
+ |
real (kind = dp), dimension(3, getNlocal()) :: t |
| 127 |
+ |
|
| 128 |
+ |
if (.not.rf_initialized) then |
| 129 |
+ |
write(default_error,*) 'Reaction field not initialized!' |
| 130 |
+ |
return |
| 131 |
+ |
endif |
| 132 |
+ |
|
| 133 |
|
! compute torques on dipoles: |
| 134 |
|
! pre converts from mu in units of debye to kcal/mol |
| 135 |
|
|
| 103 |
– |
rrf = getRrf() |
| 104 |
– |
dielect = getDielect() |
| 105 |
– |
rrfsq = rrf * rrf |
| 106 |
– |
pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
| 107 |
– |
|
| 136 |
|
! The torque contribution is dipole cross reaction_field |
| 137 |
|
|
| 138 |
|
t(1,a1) = t(1,a1) + pre*mu1*(u_l(2,a1)*rf(3,a1) - u_l(3,a1)*rf(2,a1)) |
| 147 |
|
endif |
| 148 |
|
|
| 149 |
|
return |
| 150 |
< |
end subroutine reaction_field |
| 150 |
> |
end subroutine reaction_field_final |
| 151 |
|
|
| 152 |
|
subroutine rf_correct_forces(atom1, atom2, d, rij, u_l, f, do_stress) |
| 153 |
|
|
| 160 |
|
|
| 161 |
|
real (kind = dp), dimension(3) :: ul1 |
| 162 |
|
real (kind = dp), dimension(3) :: ul2 |
| 163 |
< |
real (kind = dp) :: dtdr, rrfsq, prerf |
| 163 |
> |
real (kind = dp) :: dtdr |
| 164 |
|
real (kind = dp) :: dudx, dudy, dudz, u1dotu2 |
| 165 |
+ |
integer :: me1, me2 |
| 166 |
+ |
real (kind = dp) :: mu1, mu2 |
| 167 |
|
|
| 168 |
< |
rrf = getRrf() |
| 169 |
< |
|
| 168 |
> |
if (.not.rf_initialized) then |
| 169 |
> |
write(default_error,*) 'Reaction field not initialized!' |
| 170 |
> |
return |
| 171 |
> |
endif |
| 172 |
> |
|
| 173 |
|
if (rij.le.rrf) then |
| 174 |
|
|
| 142 |
– |
rrfsq = rrf * rrf |
| 143 |
– |
dielect = getDielect() |
| 144 |
– |
prerf = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
| 145 |
– |
rt = getRt() |
| 146 |
– |
|
| 175 |
|
if (rij.lt.rt) then |
| 176 |
|
dtdr = 0.0d0 |
| 177 |
|
else |
| 205 |
|
|
| 206 |
|
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
| 207 |
|
|
| 208 |
< |
dudx = - prerf*mu1*mu2*u1dotu2*dtdr*d(1)/rij |
| 209 |
< |
dudy = - prerf*mu1*mu2*u1dotu2*dtdr*d(2)/rij |
| 210 |
< |
dudz = - prerf*mu1*mu2*u1dotu2*dtdr*d(3)/rij |
| 208 |
> |
dudx = - pre*mu1*mu2*u1dotu2*dtdr*d(1)/rij |
| 209 |
> |
dudy = - pre*mu1*mu2*u1dotu2*dtdr*d(2)/rij |
| 210 |
> |
dudz = - pre*mu1*mu2*u1dotu2*dtdr*d(3)/rij |
| 211 |
|
|
| 212 |
|
#ifdef IS_MPI |
| 213 |
|
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
| 238 |
|
tau_Temp(8) = tau_Temp(8) + dudz * d(2) |
| 239 |
|
tau_Temp(9) = tau_Temp(9) + dudz * d(3) |
| 240 |
|
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 241 |
< |
endif |
| 214 |
< |
|
| 241 |
> |
endif |
| 242 |
|
endif |
| 243 |
|
|
| 244 |
|
return |
