| 48 |
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|
| 49 |
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| 50 |
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subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
| 51 |
< |
pot, u_l, f, t, do_pot) |
| 51 |
> |
pot, A, f, t, do_pot) |
| 52 |
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| 53 |
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integer, intent(in) :: atom1, atom2 |
| 54 |
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integer :: id1, id2 |
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real (kind=dp), dimension(3), intent(in) :: d |
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real (kind=dp), dimension(3), intent(inout) :: fpair |
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real (kind=dp) :: pot, sw, vpair |
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< |
real (kind=dp), dimension(3,nLocal) :: u_l |
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> |
real (kind=dp), dimension(9,nLocal) :: A |
| 60 |
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real (kind=dp), dimension(3,nLocal) :: f |
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real (kind=dp), dimension(3,nLocal) :: t |
| 62 |
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logical, intent(in) :: do_pot |
| 100 |
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r4 = r2*r2 |
| 101 |
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|
| 102 |
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#ifdef IS_MPI |
| 103 |
< |
ul1(1) = u_l_Row(1,atom1) |
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< |
ul1(2) = u_l_Row(2,atom1) |
| 105 |
< |
ul1(3) = u_l_Row(3,atom1) |
| 103 |
> |
ul1(1) = A_Row(3,atom1) |
| 104 |
> |
ul1(2) = A_Row(6,atom1) |
| 105 |
> |
ul1(3) = A_Row(9,atom1) |
| 106 |
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|
| 107 |
< |
ul2(1) = u_l_Col(1,atom2) |
| 108 |
< |
ul2(2) = u_l_Col(2,atom2) |
| 109 |
< |
ul2(3) = u_l_Col(3,atom2) |
| 107 |
> |
ul2(1) = A_Col(3,atom2) |
| 108 |
> |
ul2(2) = A_Col(6,atom2) |
| 109 |
> |
ul2(3) = A_Col(9,atom2) |
| 110 |
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#else |
| 111 |
< |
ul1(1) = u_l(1,atom1) |
| 112 |
< |
ul1(2) = u_l(2,atom1) |
| 113 |
< |
ul1(3) = u_l(3,atom1) |
| 111 |
> |
ul1(1) = A(3,atom1) |
| 112 |
> |
ul1(2) = A(6,atom1) |
| 113 |
> |
ul1(3) = A(9,atom1) |
| 114 |
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|
| 115 |
< |
ul2(1) = u_l(1,atom2) |
| 116 |
< |
ul2(2) = u_l(2,atom2) |
| 117 |
< |
ul2(3) = u_l(3,atom2) |
| 115 |
> |
ul2(1) = A(3,atom2) |
| 116 |
> |
ul2(2) = A(6,atom2) |
| 117 |
> |
ul2(3) = A(9,atom2) |
| 118 |
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#endif |
| 119 |
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|
| 120 |
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dru1dx = ul1(1) |
| 391 |
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real( kind = dp ), intent(inout) :: sigma, l2b_ratio, eps, eps_ratio |
| 392 |
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real( kind = dp ), intent(inout) :: mu, nu |
| 393 |
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call module_set_gb_pair_params(sigma, l2b_ratio, eps, eps_ratio, mu, nu) |
| 394 |
< |
end subroutine set_gb_pair_params |
| 394 |
> |
end subroutine set_gb_pair_params |
