diff --git a/src/SpatialBasis.jl b/src/SpatialBasis.jl index 0fbce213..33b309b6 100644 --- a/src/SpatialBasis.jl +++ b/src/SpatialBasis.jl @@ -2,6 +2,8 @@ export PrimitiveOrb, CompositeOrb, FrameworkOrb, genGaussTypeOrb abstract type ComposedOrb{T, D, B} <: OrbitalBasis{T, D, B} end +abstract type UnpackedOrb{T, D, B} <: OrbitalBasis{T, D, B} end + abstract type EvalComposedOrb{T, D, B} <: EvalDimensionalKernel{T, D, B} end abstract type ComposedOrbParamPtr{T, D, R} <: FieldParamPointer{R} end @@ -264,8 +266,6 @@ function unpackComposedOrbCore!(f::CompositeOrb{T, D}, paramSet::FlatParamSet, end -abstract type UnpackedOrb{T, D, B} <: OrbitalBasis{T, D, B} end - struct FrameworkOrb{T, D, B<:EvalComposedOrb{T, D}, P<:TypedParamInput{T}, A<:FieldParamPointer} <: UnpackedOrb{T, D, B} core::B @@ -313,13 +313,13 @@ const FCompGTO{T, D, B<:EvalCompGTO{T, D}, P<:TypedParamInput{T}, A<:FieldParamP unpackFunc(o::FrameworkOrb) = (o.core, o.param, o.pointer) -getOrbitalSize(::PrimitiveOrb) = 1 +getOrbSize(::PrimitiveOrb) = 1 -getOrbitalSize(o::CompositeOrb) = length(o.basis) +getOrbSize(o::CompositeOrb) = length(o.basis) -getOrbitalSize(::FPrimOrb) = 1 +getOrbSize(::FPrimOrb) = 1 -getOrbitalSize(o::FCompOrb) = length(o.core.f.apply.left.f.chain) +getOrbSize(o::FCompOrb) = length(o.core.f.apply.left.f.chain) decomposeOrb(o::T) where {T<:PrimitiveOrb} = Memory{T}([o]) @@ -329,7 +329,7 @@ decomposeOrb(o::CompositeOrb) = o.basis decomposeOrb(o::T) where {T<:FPrimOrb} = Memory{T}([o]) function decomposeOrb(o::FCompOrb) - map(getMemory( 1:getOrbitalSize(o) )) do i + map(getMemory( 1:getOrbSize(o) )) do i FrameworkOrb(o, i) end end