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!! module defines atypes available to simulation |
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|
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module atype_module |
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use definitions, only: dp |
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use vector_class |
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implicit none |
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private |
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|
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type (Vector), pointer, public :: atypes => null() |
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|
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|
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public :: new_atype |
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|
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integer, public, parameter :: LJ_PROPERTY_MASK = 1 |
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integer, public, parameter :: DP_PROPERTY_MASK = 2 |
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integer, public, parameter :: STICKY_PROPERTY_MASK = 4 |
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integer, public, parameter :: GB_PROPERTY_MASK = 8 |
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integer, public, parameter :: EAM_PROPERTY_MASK = 16 |
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|
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contains |
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|
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subroutine new_atype(c_ident, is_LJ, is_Sticky, is_DP, is_GB, is_EAM,& |
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lj_epsilon, lj_sigma, dipole_moment, status) |
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|
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real( kind = dp ), intent(in) :: lj_epsilon |
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real( kind = dp ), intent(in) :: lj_sigma |
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real( kind = dp ), intent(in) :: dipole_moment |
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|
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integer, intent(in) :: c_ident |
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integer, intent(out) :: status |
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integer, intent(in) :: is_Sticky |
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integer, intent(in) :: is_DP |
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integer, intent(in) :: is_GB |
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integer, intent(in) :: is_EAM |
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integer, intent(in) :: is_LJ |
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integer :: me |
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logical :: l_is_LJ, l_is_DP, l_is_Sticky, l_is_GB |
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logical :: l_is_EAM |
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integer :: propertyPack |
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integer :: FFcheckStatus |
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status = 0 |
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|
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if (.not. associated(atypes)) then |
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!! There are 16 properties to worry about for now. |
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!! Fix this if needed for more atomic properties |
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atypes => initialize(17) |
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if (.not.associated(atypes)) then |
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status = -1 |
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return |
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endif |
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endif |
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|
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me = addElement(atypes) |
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call setElementProperty(atypes, me, "c_ident", c_ident) |
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|
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l_is_LJ = (is_LJ .ne. 0) |
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l_is_DP = (is_DP .ne. 0) |
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l_is_Sticky = (is_Sticky .ne. 0) |
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l_is_GB = (is_GB .ne. 0) |
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l_is_EAM = (is_EAM .ne. 0) |
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|
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call setElementProperty(atypes, me, "is_LJ", l_is_LJ) |
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call setElementProperty(atypes, me, "is_DP", l_is_DP) |
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call setElementProperty(atypes, me, "is_Sticky", l_is_Sticky) |
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call setElementProperty(atypes, me, "is_GB", l_is_GB) |
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call setElementProperty(atypes, me, "is_EAM", l_is_EAM) |
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|
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propertyPack = 0 |
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if (l_is_LJ) propertyPack = propertyPack + LJ_PROPERTY_MASK |
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if (l_is_DP) propertyPack = propertyPack + DP_PROPERTY_MASK |
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if (l_is_Sticky) propertyPack = propertyPack + STICKY_PROPERTY_MASK |
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if (l_is_GB) propertyPack = propertyPack + GB_PROPERTY_MASK |
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if (l_is_EAM) propertyPack = propertyPack + EAM_PROPERTY_MASK |
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|
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call setElementProperty(atypes, me, "propertyPack", propertyPack) |
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|
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if (l_is_LJ) then |
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call setElementProperty(atypes, me, "lj_sigma", lj_sigma) |
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call setElementProperty(atypes, me, "lj_epsilon", lj_epsilon) |
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endif |
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if (l_is_DP) then |
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call setElementProperty(atypes, me, "dipole_moment", dipole_moment) |
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endif |
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|
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end subroutine new_atype |
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|
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end module atype_module |
