| 3 |
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use definitions |
| 4 |
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use atype_module |
| 5 |
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use vector_class |
| 6 |
+ |
use simulation |
| 7 |
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#ifdef IS_MPI |
| 8 |
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use mpiSimulation |
| 9 |
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#endif |
| 28 |
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rrfsq = rrf * rrf |
| 29 |
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pre = 14.38362d0*2.0d0*(dielect-1.0d0)/((2.0d0*dielect+1.0d0)*rrfsq*rrf) |
| 30 |
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|
| 31 |
+ |
|
| 32 |
+ |
write(*,*) 'rrf = ', rrf |
| 33 |
+ |
write(*,*) 'rt = ', rt |
| 34 |
+ |
write(*,*) 'dielect = ', dielect |
| 35 |
+ |
write(*,*) 'pre = ', pre |
| 36 |
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rf_initialized = .true. |
| 37 |
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|
| 38 |
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return |
| 42 |
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|
| 43 |
|
integer, intent(in) :: atom1, atom2 |
| 44 |
|
real (kind = dp), intent(in) :: rij |
| 45 |
< |
real (kind = dp), dimension(:,:) :: u_l |
| 45 |
> |
real (kind = dp), dimension(3,getNlocal()) :: u_l |
| 46 |
|
|
| 47 |
|
integer :: me1, me2 |
| 48 |
|
real (kind = dp) :: taper, mu1, mu2 |
| 93 |
|
rf_Row(2,atom1) = rf_Row(2,atom1) + ul2(2)*mu2*taper |
| 94 |
|
rf_Row(3,atom1) = rf_Row(3,atom1) + ul2(3)*mu2*taper |
| 95 |
|
|
| 96 |
< |
rf_Col(1,atom2) = rf_Col(1,atom2) + ul1(1)*mu2*taper |
| 97 |
< |
rf_Col(2,atom2) = rf_Col(2,atom2) + ul1(2)*mu2*taper |
| 98 |
< |
rf_Col(3,atom2) = rf_Col(3,atom2) + ul1(3)*mu2*taper |
| 96 |
> |
rf_Col(1,atom2) = rf_Col(1,atom2) + ul1(1)*mu1*taper |
| 97 |
> |
rf_Col(2,atom2) = rf_Col(2,atom2) + ul1(2)*mu1*taper |
| 98 |
> |
rf_Col(3,atom2) = rf_Col(3,atom2) + ul1(3)*mu1*taper |
| 99 |
|
#else |
| 100 |
|
rf(1,atom1) = rf(1,atom1) + ul2(1)*mu2*taper |
| 101 |
|
rf(2,atom1) = rf(2,atom1) + ul2(2)*mu2*taper |
| 102 |
|
rf(3,atom1) = rf(3,atom1) + ul2(3)*mu2*taper |
| 103 |
|
|
| 104 |
< |
rf(1,atom2) = rf(1,atom2) + ul1(1)*mu2*taper |
| 105 |
< |
rf(2,atom2) = rf(2,atom2) + ul1(2)*mu2*taper |
| 106 |
< |
rf(3,atom2) = rf(3,atom2) + ul1(3)*mu2*taper |
| 104 |
> |
rf(1,atom2) = rf(1,atom2) + ul1(1)*mu1*taper |
| 105 |
> |
rf(2,atom2) = rf(2,atom2) + ul1(2)*mu1*taper |
| 106 |
> |
rf(3,atom2) = rf(3,atom2) + ul1(3)*mu1*taper |
| 107 |
|
#endif |
| 108 |
|
|
| 109 |
|
endif |
| 114 |
|
|
| 115 |
|
integer, intent(in) :: atom1 |
| 116 |
|
real(kind=dp), intent(in) :: mu1 |
| 117 |
< |
real(kind=dp), dimension(:,:) :: u_l |
| 117 |
> |
real(kind=dp), dimension(3,getNlocal()) :: u_l |
| 118 |
|
|
| 119 |
|
!! should work for both MPI and non-MPI version since this is not pairwise. |
| 120 |
|
rf(1,atom1) = rf(1,atom1) + u_l(1,atom1)*mu1 |
| 130 |
|
real (kind=dp), intent(in) :: mu1 |
| 131 |
|
real (kind=dp), intent(inout) :: rfpot |
| 132 |
|
logical, intent(in) :: do_pot |
| 133 |
< |
real (kind = dp), dimension(:,:) :: u_l |
| 134 |
< |
real (kind = dp), dimension(:,:) :: t |
| 133 |
> |
real (kind = dp), dimension(3,getNlocal()) :: u_l |
| 134 |
> |
real (kind = dp), dimension(3,getNlocal()) :: t |
| 135 |
|
|
| 136 |
|
if (.not.rf_initialized) then |
| 137 |
|
write(default_error,*) 'Reaction field not initialized!' |
| 141 |
|
! compute torques on dipoles: |
| 142 |
|
! pre converts from mu in units of debye to kcal/mol |
| 143 |
|
|
| 144 |
< |
! The torque contribution is dipole cross reaction_field |
| 145 |
< |
|
| 144 |
> |
! The torque contribution is dipole cross reaction_field |
| 145 |
> |
|
| 146 |
|
t(1,a1) = t(1,a1) + pre*mu1*(u_l(2,a1)*rf(3,a1) - u_l(3,a1)*rf(2,a1)) |
| 147 |
|
t(2,a1) = t(2,a1) + pre*mu1*(u_l(3,a1)*rf(1,a1) - u_l(1,a1)*rf(3,a1)) |
| 148 |
|
t(3,a1) = t(3,a1) + pre*mu1*(u_l(1,a1)*rf(2,a1) - u_l(2,a1)*rf(1,a1)) |
| 162 |
|
integer, intent(in) :: atom1, atom2 |
| 163 |
|
real(kind=dp), dimension(3), intent(in) :: d |
| 164 |
|
real(kind=dp), intent(in) :: rij |
| 165 |
< |
real( kind = dp ), dimension(:,:) :: u_l |
| 166 |
< |
real( kind = dp ), dimension(:,:) :: f |
| 165 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 166 |
> |
real( kind = dp ), dimension(3,getNlocal()) :: f |
| 167 |
|
logical, intent(in) :: do_stress |
| 168 |
|
|
| 169 |
|
real (kind = dp), dimension(3) :: ul1 |
