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#endif |
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implicit none |
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|
12 |
< |
real(kind=dp), save :: rrf |
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> |
PRIVATE |
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> |
|
14 |
> |
real(kind=dp), save :: rrf = 1.0_dp |
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real(kind=dp), save :: rt |
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< |
real(kind=dp), save :: dielect |
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< |
real(kind=dp), save :: rrfsq |
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> |
real(kind=dp), save :: dielect = 1.0_dp |
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> |
real(kind=dp), save :: rrfsq = 1.0_dp |
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real(kind=dp), save :: pre |
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< |
logical, save :: rf_initialized = .false. |
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> |
logical, save :: rf_initialized = .false., haveCuts = .false. |
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> |
logical, save :: haveDie = .false. |
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|
22 |
+ |
PUBLIC::initialize_rf |
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+ |
PUBLIC::setCutoffsRF |
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+ |
PUBLIC::accumulate_rf |
25 |
+ |
PUBLIC::accumulate_self_rf |
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+ |
PUBLIC::reaction_field_final |
27 |
+ |
PUBLIC::rf_correct_forces |
28 |
+ |
|
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contains |
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|
31 |
< |
subroutine initialize_rf(this_rrf, this_rt, this_dielect) |
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< |
real(kind=dp), intent(in) :: this_rrf, this_rt, this_dielect |
33 |
< |
|
24 |
< |
rrf = this_rrf |
25 |
< |
rt = this_rt |
31 |
> |
subroutine initialize_rf(this_dielect) |
32 |
> |
real(kind=dp), intent(in) :: this_dielect |
33 |
> |
|
34 |
|
dielect = this_dielect |
35 |
+ |
|
36 |
+ |
pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
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|
|
38 |
+ |
haveDie = .true. |
39 |
+ |
if (haveCuts) rf_initialized = .true. |
40 |
+ |
|
41 |
+ |
return |
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+ |
end subroutine initialize_rf |
43 |
+ |
|
44 |
+ |
subroutine setCutoffsRF( this_rrf, this_rt ) |
45 |
+ |
|
46 |
+ |
real(kind=dp), intent(in) :: this_rrf, this_rt |
47 |
+ |
|
48 |
+ |
rrf = this_rrf |
49 |
+ |
rt = this_rt |
50 |
+ |
|
51 |
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rrfsq = rrf * rrf |
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|
pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
53 |
|
|
54 |
+ |
haveCuts = .true. |
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+ |
if (haveDie) rf_initialized = .true. |
56 |
|
|
57 |
< |
write(*,*) 'rrf = ', rrf |
58 |
< |
write(*,*) 'rt = ', rt |
34 |
< |
write(*,*) 'dielect = ', dielect |
35 |
< |
write(*,*) 'pre = ', pre |
36 |
< |
rf_initialized = .true. |
37 |
< |
|
38 |
< |
return |
39 |
< |
end subroutine initialize_rf |
57 |
> |
end subroutine setCutoffsRF |
58 |
> |
|
59 |
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|
60 |
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subroutine accumulate_rf(atom1, atom2, rij, u_l) |
61 |
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