| 1 |
gezelter |
327 |
!! module defines atypes available to simulation |
| 2 |
|
|
|
| 3 |
|
|
module atype_module |
| 4 |
|
|
use definitions, only: dp |
| 5 |
|
|
use vector_class |
| 6 |
|
|
implicit none |
| 7 |
|
|
|
| 8 |
|
|
type (Vector), pointer, public :: atypes => null() |
| 9 |
|
|
logical :: atype_vector_initialized = .false. |
| 10 |
|
|
|
| 11 |
|
|
public :: new_atype |
| 12 |
|
|
|
| 13 |
|
|
contains |
| 14 |
|
|
|
| 15 |
|
|
subroutine new_atype(c_ident, is_LJ, is_Sticky, is_DP, is_GB, & |
| 16 |
|
|
lj_epsilon, lj_sigma, & |
| 17 |
|
|
dipole_moment, & |
| 18 |
|
|
sticky_w0, sticky_v0, & |
| 19 |
|
|
GB_sigma, GB_l2b_ratio, GB_eps, GB_eps_ratio, GB_mu, GB_nu, & |
| 20 |
|
|
status) |
| 21 |
|
|
|
| 22 |
|
|
real( kind = dp ), intent(in) :: lj_epsilon |
| 23 |
|
|
real( kind = dp ), intent(in) :: lj_sigma |
| 24 |
|
|
real( kind = dp ), intent(in) :: sticky_w0 |
| 25 |
|
|
real( kind = dp ), intent(in) :: sticky_v0 |
| 26 |
|
|
real( kind = dp ), intent(in) :: dipole_moment |
| 27 |
|
|
real( kind = dp ), intent(in) :: GB_sigma, GB_l2b_ratio, GB_eps |
| 28 |
|
|
real( kind = dp ), intent(in) :: GB_eps_ratio, GB_mu, GB_nu |
| 29 |
|
|
|
| 30 |
|
|
integer, intent(in) :: c_ident |
| 31 |
|
|
integer, intent(out) :: status |
| 32 |
|
|
integer, intent(in) :: is_Sticky |
| 33 |
|
|
integer, intent(in) :: is_DP |
| 34 |
|
|
integer, intent(in) :: is_GB |
| 35 |
|
|
integer, intent(in) :: is_LJ |
| 36 |
|
|
integer :: me |
| 37 |
|
|
logical :: l_is_LJ, l_is_DP, l_is_Sticky, l_is_GB |
| 38 |
|
|
|
| 39 |
|
|
status = 0 |
| 40 |
|
|
|
| 41 |
|
|
if (.not.atype_vector_initialized) then |
| 42 |
|
|
!! There are 16 properties to worry about for now. |
| 43 |
|
|
!! Fix this if needed for more atomic properties |
| 44 |
|
|
atypes = initialize(16) |
| 45 |
|
|
if (.not.associated(atypes)) then |
| 46 |
|
|
status = -1 |
| 47 |
|
|
return |
| 48 |
|
|
endif |
| 49 |
|
|
endif |
| 50 |
|
|
|
| 51 |
|
|
me = addElement(atypes) |
| 52 |
|
|
|
| 53 |
|
|
call setElementProperty(atypes, me, "c_ident", c_ident) |
| 54 |
|
|
|
| 55 |
|
|
l_is_LJ = (is_LJ .ne. 0) |
| 56 |
|
|
l_is_DP = (is_DP .ne. 0) |
| 57 |
|
|
l_is_Sticky = (is_Sticky .ne. 0) |
| 58 |
|
|
l_is_GB = (is_GB .ne. 0) |
| 59 |
|
|
|
| 60 |
|
|
call setElementProperty(atypes, me, "is_LJ", l_is_LJ) |
| 61 |
|
|
call setElementProperty(atypes, me, "is_DP", l_is_DP) |
| 62 |
|
|
call setElementProperty(atypes, me, "is_Sticky", l_is_Sticky) |
| 63 |
|
|
call setElementProperty(atypes, me, "is_GB", l_is_GB) |
| 64 |
|
|
|
| 65 |
|
|
if (l_is_LJ) then |
| 66 |
|
|
call setElementProperty(atypes, me, "lj_sigma", lj_sigma) |
| 67 |
|
|
call setElementProperty(atypes, me, "lj_epsilon", lj_epsilon) |
| 68 |
|
|
endif |
| 69 |
|
|
if (l_is_DP) then |
| 70 |
|
|
call setElementProperty(atypes, me, "dipole_moment", dipole_moment) |
| 71 |
|
|
endif |
| 72 |
|
|
if (l_is_Sticky) then |
| 73 |
|
|
call setElementProperty(atypes, me, "sticky_w0", sticky_w0) |
| 74 |
|
|
call setElementProperty(atypes, me, "sticky_v0", sticky_v0) |
| 75 |
gezelter |
332 |
call check_sticky_FF(status) |
| 76 |
|
|
if (status .ne. 0) call set_sticky_params(sticky_w0, sticky_v0) |
| 77 |
gezelter |
327 |
endif |
| 78 |
|
|
if (l_is_GB) then |
| 79 |
|
|
call setElementProperty(atypes, me, "GB_sigma", GB_sigma) |
| 80 |
|
|
call setElementProperty(atypes, me, "GB_l2b_ratio", GB_l2b_ratio) |
| 81 |
|
|
call setElementProperty(atypes, me, "GB_eps", GB_eps) |
| 82 |
|
|
call setElementProperty(atypes, me, "GB_eps_ratio", GB_eps_ratio) |
| 83 |
|
|
call setElementProperty(atypes, me, "GB_mu", GB_mu) |
| 84 |
|
|
call setElementProperty(atypes, me, "GB_nu", GB_nu) |
| 85 |
|
|
endif |
| 86 |
|
|
|
| 87 |
|
|
end subroutine new_atype |
| 88 |
|
|
|
| 89 |
|
|
end module atype_module |
