Include additional API functions

Author: vitartas

app/quoll.jl

@@ -74,6 +74,10 @@ for idir in my_idirs
         @info "Converting operators into $(params.output.format) format"
 
         operators = convert_operators(operators, params.output.format; hermitian = params.output.hermitian)
+
+        @info "Writing operators"
+
+        # write_operators(params.output.directory, operators)
     end
 
 end

src/conversions/deeph/deeph.jl

@@ -30,6 +30,7 @@ function convert_operator_data(out_metadata::DeepHMetadata, in_operator::RealBSp
     )
 end
 
+# Probably change indexing to use data instead of keydata (tuples seem to cause many allocations)
 function convert_operator_data(out_sparsity, out_basisset, in_keydata, in_sparsity,
     out_type::Type{DeepHOperator}, in_type::Type{RealBSparseOperator}; float = Float64)
 
@@ -70,7 +71,7 @@ function convert_operator_data(out_sparsity, out_basisset, in_keydata, in_sparsi
 
             block = Array{float, 2}(undef, Nb_dict[zi], Nb_dict[zj])
             if herm_nonherm_conv && (!ij_present || image ∉ in_sparsity.ij2images[(iat, jat)])
-                mt_image = Tuple(-image) # TODO: need to check allocations for this, maybe use view
+                mt_image = Tuple(-image)
                 for jb in axes(block, 2)
                     @inbounds for ib in axes(block, 1)
                         block[ib, jb] = in_keydata[(jat, iat)][

src/operators/abstract.jl

@@ -60,9 +60,23 @@ function get_avail_filenames(operatorkind::OperatorKind, T::Type{<:AbstractOpera
     return get_avail_filenames(operatorkind, pairtypes..., T)
 end
 
-# Could implement basic versions of those like for convert_operator
-function load_operators end
-function write_operators end
+
+function write_operators(dir::AbstractString, operators)
+    return write_operator.(dir, operators)
+end
+
+# Here using a constructor as below would not make sense
+function write_operator end
+
+function load_operators(dir::AbstractString, operatorkinds, operator_format::Type{<:AbstractOperator})
+    return load_operator.(dir, operatorkinds, operator_format)
+end
+
+# TODO: if this is the API I am going for then I should define an appropriate constructor for FHIaims
+# even though I defined a custom `load_operators`
+function load_operator(dir::AbstractString, operatorkind::OperatorKind, ::Type{T}) where T<:AbstractOperator
+    return T(dir, operatorkind)
+end
 
 # Could be specialised for particular operator conversions if the conversion can be done in a more efficient way
 # e.g. if metadata is always shared between operators

src/operators/fhiaims/fhiaims_csc.jl

@@ -128,41 +128,12 @@ function convert_sparsity(in_metadata::FHIaimsCSCMetadata, out_sparsity_type::Ty
     return convert_sparsity(get_sparsity(in_metadata), get_basisset(in_metadata), out_sparsity_type, hermitian = hermitian)
 end
 
-function load_operators(dir::AbstractString, operatorkinds, ::Type{FHIaimsCSCOperator})
-    # Load shared metadata
-    atoms = load_atoms(dir, FHIaimsCSCOperator)
-    sparsity = RealCSCSparsity(dir, FHIaimsCSCOperator)
-    basisset = BasisSetMetadata(dir, atoms, FHIaimsCSCOperator)
-
-    # TODO: dictionary is not really necessary when the kind is present in the operator itself
-    # operators = Dict{OperatorKind, FHIaimsCSCOperator}()
-    operators = []
-    for kind in operatorkinds
-        spinsset = SpinsMetadata(kind, basisset, FHIaimsCSCOperator)
-        metadata = FHIaimsCSCMetadata(atoms, sparsity, basisset, spinsset)
-        push!(operators, FHIaimsCSCOperator(dir, kind, metadata))
-    end
-
-    return operators
-end
-
-# TODO: Not sure if I'll keep this function, it could be useful to have if
-# we want to use load_operator_metadata in quoll/bin
-function load_operator_metadata(dir::AbstractString, kind::OperatorKind, ::Type{FHIaimsCSCOperator})
-    return FHIaimsCSCMetadata(dir, kind) 
-end
-
-function FHIaimsCSCMetadata(dir::AbstractString, kind::OperatorKind)
-    atoms = load_atoms(dir, FHIaimsCSCOperator)
-    sparsity = RealCSCSparsity(dir, FHIaimsCSCOperator)
-    basisset = BasisSetMetadata(dir, atoms, FHIaimsCSCOperator)
-    spins = SpinsMetadata(kind, basisset, FHIaimsCSCOperator)
-    return FHIaimsCSCMetadata(atoms, sparsity, basisset, spins)
-end
-
-function FHIaimsCSCOperator(dir::AbstractString, operatorkind::OperatorKind, metadata::FHIaimsCSCMetadata)
-    data = load_operator_data(dir, operatorkind, FHIaimsCSCOperator)
-    return FHIaimsCSCOperator(operatorkind, data, metadata)
+function FHIaimsCSCOperator(dir::AbstractString, kind::OperatorKind)
+    return FHIaimsCSCOperator(
+        kind,
+        load_operator_data(dir, kind, FHIaimsCSCOperator),
+        load_operator_metadata(dir, kind, FHIaimsCSCOperator)
+    )
 end
 
 function load_operator_data(dir::AbstractString, operatorkind::OperatorKind, ::Type{FHIaimsCSCOperator})
@@ -196,3 +167,34 @@ function load_operator_data(dir::AbstractString, operatorkind::OperatorKind, ::T
         throw(error("Reading the file $(basename(p)) is unsupported"))
     end
 end
+
+function load_operator_metadata(dir::AbstractString, kind::OperatorKind, ::Type{FHIaimsCSCOperator})
+    return FHIaimsCSCMetadata(dir, kind) 
+end
+
+function FHIaimsCSCMetadata(dir::AbstractString, kind::OperatorKind)
+    atoms = load_atoms(dir, FHIaimsCSCOperator)
+    sparsity = RealCSCSparsity(dir, FHIaimsCSCOperator)
+    basisset = BasisSetMetadata(dir, atoms, FHIaimsCSCOperator)
+    spins = SpinsMetadata(kind, basisset, FHIaimsCSCOperator)
+    return FHIaimsCSCMetadata(atoms, sparsity, basisset, spins)
+end
+
+# Specialised load_operators for loading metadata once because we know that
+# all FHIaimsCSCOperators in a dir will share metadata to some extent
+function load_operators(dir::AbstractString, operatorkinds, ::Type{FHIaimsCSCOperator})
+    # Load shared metadata
+    atoms = load_atoms(dir, FHIaimsCSCOperator)
+    sparsity = RealCSCSparsity(dir, FHIaimsCSCOperator)
+    basisset = BasisSetMetadata(dir, atoms, FHIaimsCSCOperator)
+
+    operators = []
+    for kind in operatorkinds
+        data = load_operator_data(dir, kind, FHIaimsCSCOperator)
+        spinsset = SpinsMetadata(kind, basisset, FHIaimsCSCOperator)
+        metadata = FHIaimsCSCMetadata(atoms, sparsity, basisset, spinsset)
+        push!(operators, FHIaimsCSCOperator(kind, data, metadata))
+    end
+
+    return operators
+end

src/shconversion.jl

@@ -69,7 +69,7 @@ end
 # so not sure if it's bad to overwrite this or not
 function Base.:(∘)(shconv2::T1, shconv1::T2) where {T1<:SHConversion, T2<:SHConversion}
     if shconv1.lmax != shconv2.lmax
-        @warn "lmax of two SH conventions do not match, setting lmax to the lower value"
+        @debug "lmax of two SH conventions do not match, setting lmax to the lower value"
         shconv1.lmax > shconv2.lmax ? (lmax = shconv2.lmax) : (lmax = shconv1.lmax)
     else
         lmax = shconv1.lmax