77 |
|
end subroutine new_atype |
78 |
|
|
79 |
|
end module atype_module |
80 |
+ |
! provide interface for c calls.... |
81 |
+ |
subroutine makeatype(c_ident, is_LJ, is_Sticky, is_DP, is_GB, & |
82 |
+ |
is_EAM, is_Charge, lj_epsilon, lj_sigma, charge, dipole_moment, & |
83 |
+ |
status) |
84 |
+ |
use definitions, only: dp |
85 |
+ |
use atype_module, ONLY: new_atype |
86 |
+ |
|
87 |
+ |
real( kind = dp ), intent(in) :: lj_epsilon |
88 |
+ |
real( kind = dp ), intent(in) :: lj_sigma |
89 |
+ |
real( kind = dp ), intent(in) :: dipole_moment |
90 |
+ |
real( kind = dp ), intent(in) :: charge |
91 |
+ |
|
92 |
+ |
integer, intent(in) :: c_ident |
93 |
+ |
integer, intent(out) :: status |
94 |
+ |
integer, intent(in) :: is_Sticky |
95 |
+ |
integer, intent(in) :: is_DP |
96 |
+ |
integer, intent(in) :: is_GB |
97 |
+ |
integer, intent(in) :: is_EAM |
98 |
+ |
integer, intent(in) :: is_LJ |
99 |
+ |
integer, intent(in) :: is_Charge |
100 |
+ |
|
101 |
+ |
call module_new_atype(c_ident, is_LJ, is_Sticky, is_DP, is_GB, & |
102 |
+ |
is_EAM, is_Charge, lj_epsilon, lj_sigma, charge, dipole_moment, & |
103 |
+ |
status) |
104 |
+ |
|
105 |
+ |
end subroutine |