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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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use sticky_pair |
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use gb_pair |
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implicit none |
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private |
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public :: new_atype |
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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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contains |
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< |
subroutine new_atype(c_ident, is_LJ, is_Sticky, is_DP, is_GB, & |
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< |
lj_epsilon, lj_sigma, & |
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< |
dipole_moment, & |
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< |
sticky_w0, sticky_v0, & |
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< |
GB_sigma, GB_l2b_ratio, GB_eps, GB_eps_ratio, GB_mu, GB_nu, & |
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< |
status) |
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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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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) :: sticky_w0 |
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real( kind = dp ), intent(in) :: sticky_v0 |
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real( kind = dp ), intent(in) :: dipole_moment |
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real( kind = dp ), intent(in) :: GB_sigma, GB_l2b_ratio, GB_eps |
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real( kind = dp ), intent(in) :: GB_eps_ratio, GB_mu, GB_nu |
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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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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(16) |
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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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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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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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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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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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if (l_is_Sticky) then |
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call setElementProperty(atypes, me, "sticky_w0", sticky_w0) |
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call setElementProperty(atypes, me, "sticky_v0", sticky_v0) |
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call check_sticky_FF(FFcheckStatus) |
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if (FFcheckStatus .ne. 0) call set_sticky_params(sticky_w0, sticky_v0) |
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endif |
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if (l_is_GB) then |
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call setElementProperty(atypes, me, "GB_sigma", GB_sigma) |
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call setElementProperty(atypes, me, "GB_l2b_ratio", GB_l2b_ratio) |
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call setElementProperty(atypes, me, "GB_eps", GB_eps) |
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call setElementProperty(atypes, me, "GB_eps_ratio", GB_eps_ratio) |
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call setElementProperty(atypes, me, "GB_mu", GB_mu) |
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call setElementProperty(atypes, me, "GB_nu", GB_nu) |
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call check_gb_pair_FF(FFcheckStatus) |
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if (FFcheckStatus .ne. 0) call set_gb_pair_params(GB_sigma, GB_l2b_ratio, & |
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GB_eps, GB_eps_ratio, GB_mu, GB_nu) |
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– |
endif |
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end subroutine new_atype |
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