Minor things (#22)

* Ignore extra kwargs

* Pretty-printing of multiconfigurational equations

* Bump version

Project.toml

@@ -1,7 +1,7 @@
 name = "EnergyExpressions"
 uuid = "f4b57a2e-27c7-11e9-0cb0-edd185b706f6"
 authors = ["Stefanos Carlström <[email protected]>"]
-version = "0.1.3"
+version = "0.1.4"
 
 [deps]
 AtomicLevels = "10933b4c-d60f-11e8-1fc6-bd9035a249a1"

src/bit_configurations.jl

@@ -503,7 +503,7 @@ function NBodyMatrixElement(bcs::BitConfigurations, op::LinearCombinationOperato
     NBodyMatrixElement(terms)
 end
 
-function Base.Matrix(bcs::BitConfigurations, rows, op::QuantumOperator, cols; verbosity=0)
+function Base.Matrix(bcs::BitConfigurations, rows, op::QuantumOperator, cols; verbosity=0, kwargs...)
     m,n = length(rows), length(cols)
 
     I = [Int[] for i in 1:Threads.nthreads()]

src/multi_configurational_equations.jl

@@ -50,6 +50,8 @@ function Base.show(io::IO, oeq::OrbitalEquation)
     write(io, "\n")
 end
 
+Base.iszero(oeq::OrbitalEquation) = iszero(oeq.equation)
+
 """
     MCEquationSystem(equations, integrals)
 
@@ -64,6 +66,25 @@ struct MCEquationSystem
     integrals
 end
 
+function Base.show(io::IO, mceqs::MCEquationSystem)
+    neq = length(mceqs.equations)
+    nnzeq = count(!iszero, mceqs.equations)
+    nint = length(mceqs.integrals)
+
+    write(io, "$(neq)-equation MCEquationSystem, $(nnzeq) non-zero equations, $(nint) common integrals")
+end
+
+function Base.show(io::IO, mime::MIME"text/plain", mceqs::MCEquationSystem)
+    show(io, mceqs)
+    println(io)
+    nd = length(digits(length(mceqs.equations)))
+    for (i,eq) in enumerate(mceqs.equations)
+        iszero(eq) && continue
+        printfmt(io, "- {1:>$(nd)d}: ", i)
+        show(io, mime, eq)
+    end
+end
+
 """
     pushifmissing!(vector, element)
 

test/bit_configurations.jl

@@ -605,5 +605,7 @@ end
 
         @test Matrix(bcs, h, left=1, right=2) == reshape([ome(3, h, 6)*s],1,1)
         @test Matrix(bcs, h, left=1, right=1:2) == reshape([ome(1, h, 1) + ome(2, h, 2) + ome(3, h, 3),ome(3, h, 6)*s],1,2)
+
+        @test Matrix(bcs, h, left=1, right=2, my_kwarg=1) == reshape([ome(3, h, 6)*s],1,1)
     end
 end

test/multi_configurational_equations.jl

@@ -143,4 +143,19 @@
 
         @test occursin("[ Info: Deriving equations for $(norb) orbitals\n", err)
     end
+
+    @testset "Pretty-printing" begin
+        cfgs = spin_configurations(c"1s 2p")
+        bcs = BitConfigurations(cfgs)
+        h = FieldFreeOneBodyHamiltonian()
+        E = Matrix(bcs, h)
+        a,b = so"1s₀α",so"2p₀β"
+        mceqs = diff(E, conj([a,b]))
+
+        @test string(mceqs) == "2-equation MCEquationSystem, 2 non-zero equations, 0 common integrals"
+        test_value_and_output(nothing, "2-equation MCEquationSystem, 2 non-zero equations, 0 common integrals
+- 1: $(mceqs.equations[1])- 2: $(mceqs.equations[2])") do
+            show(stdout, "text/plain", mceqs)
+        end
+    end
 end