update

HPMolSim · Jan 16, 2025 · fb3afa0 · fb3afa0
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commit fb3afa0
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Showing 4 changed files with 14 additions and 14 deletions.
diff --git a/src/ICM/ICM.jl b/src/ICM/ICM.jl
@@ -27,14 +27,14 @@ function ICM_Ewald2D_force(interaction::IcmEwald2DInteraction{T}, position::Vect
     return force_short + force_long
 end
 
-function IcmEwald3DInteraction(n_atoms::Int, s::T, α::T, γ::Tuple{T, T}, L::NTuple{3,T}, N_image::Int, N_pad::Int; ϵ::T = one(T)) where{T}
+function IcmEwald3DInteraction(n_atoms::Int, s::T, α::T, γ::Tuple{T, T}, L::NTuple{3,T}, N_image::Int, N_pad::TP; ϵ::T = one(T)) where{T, TP}
     r_c = s / α
     k_c = 2 * α * s
     k_set = k_set_3D(k_c, (L[1], L[2], (2 * N_pad + 1) * L[3]))
     return IcmEwald3DInteraction(n_atoms, ϵ, α, r_c, k_c, γ, L, N_image, N_pad, k_set)
 end
 
-function ICM_Ewald3D_energy(interaction::IcmEwald3DInteraction{T}, position::Vector{Point{3, T}}, q::Vector{T}) where{T}
+function ICM_Ewald3D_energy(interaction::IcmEwald3DInteraction{T, TP}, position::Vector{Point{3, T}}, q::Vector{T}) where{T, TP}
 
     ref_pos, ref_q = ICM_reflect(interaction.γ, interaction.L, interaction.N_image, position, q)
 
@@ -47,7 +47,7 @@ function ICM_Ewald3D_energy(interaction::IcmEwald3DInteraction{T}, position::Vec
     return Es + El + E_slab
 end
 
-function ICM_Ewald3D_force(interaction::IcmEwald3DInteraction{T}, position::Vector{Point{3, T}}, q::Vector{T}) where{T}
+function ICM_Ewald3D_force(interaction::IcmEwald3DInteraction{T, TP}, position::Vector{Point{3, T}}, q::Vector{T}) where{T, TP}
 
     ref_pos, ref_q = ICM_reflect(interaction.γ, interaction.L, interaction.N_image, position, q)
 

diff --git a/src/ICM/ICM_long.jl b/src/ICM/ICM_long.jl
@@ -104,7 +104,7 @@ function ICM_Ewald2D_long_force_k0!(interaction::IcmEwald2DInteraction{T}, posit
 end
 
 
-function ICM_Ewald3D_long_energy(interaction::IcmEwald3DInteraction{T}, ref_position::Vector{Point{3, T}}, ref_charge::Vector{T}) where{T}
+function ICM_Ewald3D_long_energy(interaction::IcmEwald3DInteraction{T, TP}, ref_position::Vector{Point{3, T}}, ref_charge::Vector{T}) where{T, TP}
 
     energy = Atomic{T}(zero(T))
 
@@ -116,7 +116,7 @@ function ICM_Ewald3D_long_energy(interaction::IcmEwald3DInteraction{T}, ref_posi
     return energy[] / (4π * interaction.ϵ)
 end
 
-function ICM_Ewald3D_long_energy_k(K::Tuple{T, T, T, T}, interaction::IcmEwald3DInteraction{T}, ref_position::Vector{Point{3, T}}, ref_charge::Vector{T}) where{T}
+function ICM_Ewald3D_long_energy_k(K::Tuple{T, T, T, T}, interaction::IcmEwald3DInteraction{T, TP}, ref_position::Vector{Point{3, T}}, ref_charge::Vector{T}) where{T, TP}
     k_x, k_y, k_z, k = K
     L_x, L_y, L_z = interaction.L
     α = interaction.α
@@ -141,7 +141,7 @@ function ICM_Ewald3D_long_energy_k(K::Tuple{T, T, T, T}, interaction::IcmEwald3D
     return sum_k
 end
 
-function ICM_Ewald3D_long_force(interaction::IcmEwald3DInteraction{T}, position::Vector{Point{3, T}}, charge::Vector{T}) where{T}
+function ICM_Ewald3D_long_force(interaction::IcmEwald3DInteraction{T, TP}, position::Vector{Point{3, T}}, charge::Vector{T}) where{T, TP}
 
     n_atoms = interaction.n_atoms
     force_long = [Point(zero(T), zero(T), zero(T)) for _=1:n_atoms]
@@ -153,13 +153,13 @@ function ICM_Ewald3D_long_force(interaction::IcmEwald3DInteraction{T}, position:
     return force_long
 end
 
-function ICM_Ewald3D_long_force_k!(K::Tuple{T, T, T, T}, interaction::IcmEwald3DInteraction{T}, position::Vector{Point{3, T}}, charge::Vector{T}, force_long::Vector{Point{3, T}}) where{T}
+function ICM_Ewald3D_long_force_k!(K::Tuple{T, T, T, T}, interaction::IcmEwald3DInteraction{T, TP}, position::Vector{Point{3, T}}, charge::Vector{T}, force_long::Vector{Point{3, T}}) where{T, TP}
     k_x, k_y, k_z, k = K
     L_x, L_y, L_z = interaction.L
     α = interaction.α
     N_pad = interaction.N_pad
 
-    ρ_k = zero(ComplexF64)
+    ρ_k = zero(Complex{T})
     for j in 1:length(charge)
         x_j, y_j, z_j = position[j]
         ρ_k += charge[j] * exp(1.0im * (k_x * x_j + k_y * y_j + k_z * z_j))
@@ -173,7 +173,7 @@ function ICM_Ewald3D_long_force_k!(K::Tuple{T, T, T, T}, interaction::IcmEwald3D
     return nothing
 end
 
-function ICM_Ewald3D_long_energy_slab(interaction::IcmEwald3DInteraction{T}, ref_position::Vector{Point{3, T}}, ref_charge::Vector{T}) where{T}
+function ICM_Ewald3D_long_energy_slab(interaction::IcmEwald3DInteraction{T, TP}, ref_position::Vector{Point{3, T}}, ref_charge::Vector{T}) where{T, TP}
 
     L_x, L_y, L_z = interaction.L
     energy = zero(T)
@@ -194,7 +194,7 @@ function ICM_Ewald3D_long_energy_slab(interaction::IcmEwald3DInteraction{T}, ref
     return energy / (4π * interaction.ϵ)
 end
 
-function ICM_Ewald3D_long_force_slab(interaction::IcmEwald3DInteraction{T}, ref_position::Vector{Point{3, T}}, ref_charge::Vector{T}) where{T}
+function ICM_Ewald3D_long_force_slab(interaction::IcmEwald3DInteraction{T, TP}, ref_position::Vector{Point{3, T}}, ref_charge::Vector{T}) where{T, TP}
 
     L_x, L_y, L_z = interaction.L
     N_pad = interaction.N_pad

diff --git a/src/ICM/ICM_short.jl b/src/ICM/ICM_short.jl
@@ -16,7 +16,7 @@ function CellListICM(reflect_position::Vector{Point{3, T}}, L::NTuple{3, T}, r_c
     return rr_list, ri_list
 end
 
-function ICM_Ewald_short_energy(interaction::Union{IcmEwald2DInteraction{T}, IcmEwald3DInteraction{T}}, ref_pos::Vector{Point{3, T}}, ref_q::Vector{T}) where{T}
+function ICM_Ewald_short_energy(interaction::Union{IcmEwald2DInteraction{T}, IcmEwald3DInteraction{T, TP}}, ref_pos::Vector{Point{3, T}}, ref_q::Vector{T}) where{T, TP}
 
     rr_list, ri_list = CellListICM(ref_pos, interaction.L, interaction.r_c, interaction.N_image, interaction.n_atoms)
 
@@ -44,7 +44,7 @@ function ICM_Ewald_short_energy(interaction::Union{IcmEwald2DInteraction{T}, Icm
     return energy_short[] / (4π * interaction.ϵ)
 end
 
-function ICM_Ewald_short_force(interaction::Union{IcmEwald2DInteraction{T}, IcmEwald3DInteraction{T}}, ref_pos::Vector{Point{3, T}}, ref_q::Vector{T}) where{T}
+function ICM_Ewald_short_force(interaction::Union{IcmEwald2DInteraction{T}, IcmEwald3DInteraction{T, TP}}, ref_pos::Vector{Point{3, T}}, ref_q::Vector{T}) where{T, TP}
 
     force_short = [Point(zero(T), zero(T), zero(T)) for _=1:interaction.n_atoms]
 

diff --git a/src/types.jl b/src/types.jl
@@ -37,7 +37,7 @@ end
 
 Base.show(io::IO, interaction::IcmEwald2DInteraction) = print(io, "IcmEwald2DInteraction(n_atoms = $(interaction.n_atoms), ϵ = $(interaction.ϵ), α = $(interaction.α), r_c = $(interaction.r_c), k_c = $(interaction.k_c), γ = $(interaction.γ), L = $(interaction.L), N_image = $(interaction.N_image))")
 
-struct IcmEwald3DInteraction{T} <: ExTinyMD.AbstractInteraction
+struct IcmEwald3DInteraction{T, TP} <: ExTinyMD.AbstractInteraction
     n_atoms::Int
     ϵ::T
     α::T
@@ -46,7 +46,7 @@ struct IcmEwald3DInteraction{T} <: ExTinyMD.AbstractInteraction
     γ::Tuple{T, T}
     L::NTuple{3,T}
     N_image::Int # layer of the image charges
-    N_pad::Int # layer of the z padding, L_z_pad = (2 * N_pad + 1) * L_z
+    N_pad::TP # layer of the z padding, L_z_pad = (2 * N_pad + 1) * L_z
     k_set::Vector{Tuple{T, T, T, T}}
 end