13 |
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|
14 |
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contains |
15 |
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|
16 |
< |
subroutine new_atype(c_ident, is_LJ, is_Sticky, is_DP, is_GB, & |
16 |
> |
subroutine new_atype(c_ident, is_LJ, is_Sticky, is_DP, is_GB, is_EAM,& |
17 |
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lj_epsilon, lj_sigma, dipole_moment, status) |
18 |
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19 |
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real( kind = dp ), intent(in) :: lj_epsilon |
25 |
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integer, intent(in) :: is_Sticky |
26 |
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integer, intent(in) :: is_DP |
27 |
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integer, intent(in) :: is_GB |
28 |
+ |
integer, intent(in) :: is_EAM |
29 |
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integer, intent(in) :: is_LJ |
30 |
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integer :: me |
31 |
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logical :: l_is_LJ, l_is_DP, l_is_Sticky, l_is_GB |
32 |
+ |
logical :: l_is_EAM |
33 |
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integer :: FFcheckStatus |
34 |
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status = 0 |
35 |
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|
50 |
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l_is_DP = (is_DP .ne. 0) |
51 |
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l_is_Sticky = (is_Sticky .ne. 0) |
52 |
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l_is_GB = (is_GB .ne. 0) |
53 |
+ |
l_is_EAM = (is_EAM .ne. 0) |
54 |
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|
55 |
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call setElementProperty(atypes, me, "is_LJ", l_is_LJ) |
56 |
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call setElementProperty(atypes, me, "is_DP", l_is_DP) |
57 |
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call setElementProperty(atypes, me, "is_Sticky", l_is_Sticky) |
58 |
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call setElementProperty(atypes, me, "is_GB", l_is_GB) |
59 |
+ |
call setElementPorperty(atypes, me, "is_EAM", l_is_EAM) |
60 |
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|
61 |
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if (l_is_LJ) then |
62 |
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call setElementProperty(atypes, me, "lj_sigma", lj_sigma) |