Merge branch 'develop' into feature/occupationnumberfs

src/DictVectors/DictVectors.jl

@@ -26,6 +26,8 @@ import ..Interfaces: deposit!, storage, StochasticStyle, default_style, freeze,
 export deposit!, storage, walkernumber, dot_from_right
 export DVec, InitiatorDVec, PDVec, PDWorkingMemory
 
+export InitiatorRule, Initiator, SimpleInitiator, NonInitiator, CoherentInitiator
+
 export AbstractProjector, NormProjector, Norm2Projector, UniformProjector, Norm1ProjectorPPop
 
 

src/DictVectors/initiators.jl

@@ -81,8 +81,11 @@ Concrete implementations:
 * [`CoherentInitiator`](@ref)
 * [`NonInitiator`](@ref)
 
-`InitiatorRule`s define how to store and retrieve data from associated [`AbstractInitiatorValue`](@ref)s.
-When defining a new `InitiatorRule`, also define the following:
+# Extended Help
+
+`InitiatorRule`s define how to store and retrieve data from associated
+[`AbstractInitiatorValue`](@ref)s. When defining a new `InitiatorRule`, also define the
+following:
 
 * [`initiator_valtype`](@ref)
 * [`from_initiator_value`](@ref)
@@ -115,10 +118,11 @@ Convert `v` to an [`AbstractInitiatorValue`](@ref), taking the initiator rule an
 to_initiator_value
 
 """
-    Initiator(threshold) <: InitiatorRule
+    Initiator(threshold = 1.0) <: InitiatorRule
 
 Initiator rule to be passed to [`PDVec`](@ref) or [`InitiatorDVec`](@ref). An initiator is a
-configuration `add` with a coefficient with magnitude `abs(v[add]) > threshold`. Rules:
+configuration `add` with a coefficient with magnitude `abs(v[add]) > threshold`. The
+`threshold` can be passed as a keyword argument. Rules:
 
 * Initiators can spawn anywhere.
 * Non-initiators can spawn to initiators.
@@ -128,6 +132,7 @@ See [`InitiatorRule`](@ref).
 struct Initiator{T} <: InitiatorRule
     threshold::T
 end
+Initiator(;threshold=1.0) = Initiator(threshold)
 initiator_valtype(::Initiator, ::Type{V}) where {V} = InitiatorValue{V}
 
 function from_initiator_value(::Initiator, v::InitiatorValue)
@@ -156,10 +161,11 @@ function to_initiator_value(rule::Initiator, add, val, parent)
 end
 
 """
-    SimpleInitiator(threshold) <: InitiatorRule
+    SimpleInitiator(threshold = 1.0) <: InitiatorRule
 
 Initiator rule to be passed to [`PDVec`](@ref) or [`InitiatorDVec`](@ref). An initiator is
-a configuration `add` with a coefficient with magnitude `abs(v[add]) > threshold`. Rules:
+a configuration `add` with a coefficient with magnitude `abs(v[add]) > threshold`. The
+`threshold` can be passed as a keyword argument. Rules:
 
 * Initiators can spawn anywhere.
 * Non-initiators cannot spawn.
@@ -169,6 +175,7 @@ See [`InitiatorRule`](@ref).
 struct SimpleInitiator{T} <: InitiatorRule
     threshold::T
 end
+SimpleInitiator(;threshold=1.0) = SimpleInitiator(threshold)
 initiator_valtype(::SimpleInitiator, ::Type{V}) where {V} = InitiatorValue{V}
 
 function from_initiator_value(i::SimpleInitiator, v::InitiatorValue)
@@ -179,10 +186,11 @@ function to_initiator_value(rule::SimpleInitiator, add, val, parent)
 end
 
 """
-    CoherentInitiator(threshold) <: InitiatorRule
+    CoherentInitiator(threshold = 1.0) <: InitiatorRule
 
 Initiator rule to be passed to [`PDVec`](@ref) or [`InitiatorDVec`](@ref). An initiator is
-a configuration `add` with a coefficient with magnitude `abs(v[add]) > threshold`. Rules:
+a configuration `add` with a coefficient with magnitude `abs(v[add]) > threshold`. The
+`threshold` can be passed as a keyword argument. Rules:
 
 * Initiators can spawn anywhere.
 * Non-initiators can spawn to initiators.
@@ -194,6 +202,7 @@ See [`InitiatorRule`](@ref).
 struct CoherentInitiator{T} <: InitiatorRule
     threshold::T
 end
+CoherentInitiator(;threshold=1.0) = CoherentInitiator(threshold)
 initiator_valtype(::CoherentInitiator, ::Type{V}) where {V} = InitiatorValue{V}
 
 function from_initiator_value(i::CoherentInitiator, v::InitiatorValue)
@@ -208,7 +217,7 @@ function to_initiator_value(rule::CoherentInitiator, add, val, parent)
 end
 
 """
-    NonInitiator{V} <: InitiatorRule{V}
+    NonInitiator() <: InitiatorRule
 
 Initiator rule that disables the approximation. This is the default setting for
 [`PDVec`](@ref).

src/Interfaces/stochasticstyles.jl

@@ -7,9 +7,17 @@ generalised vector `v` that determines how simulations are to proceed.
 # Usage
 
 Concrete `StochasticStyle`s can be used for the `style` keyword argument of
-[`lomc!`](@ref Main.lomc!) and [`DVec`](@ref Main.DictVectors.DVec).
+[`lomc!`](@ref Main.lomc!), [`DVec`](@ref Main.DictVectors.DVec) and
+[`PDVec`](@ref Main.DictVectors.PDVec). The following styles are available:
 
-# Interface
+* [`IsStochasticInteger`](@ref Main.StochasticStyles.IsStochasticInteger)
+* [`IsDeterministic`](@ref Main.StochasticStyles.IsDeterministic)
+* [`IsStochasticWithThreshold`](@ref Main.StochasticStyles.IsStochasticWithThreshold)
+* [`IsDynamicSemistochastic`](@ref Main.StochasticStyles.IsDynamicSemistochastic)
+* [`StyleUnknown`](@ref Main.StochasticStyles.StyleUnknown)
+
+# Extended Help
+## Interface
 
 When defining a new `StochasticStyle`, subtype it as `MyStyle<:StochasticStyle{T}` where `T`
 is the concrete value type the style is designed to work with.

src/StochasticStyles/StochasticStyles.jl

@@ -5,7 +5,7 @@ performing stochastic matrix-vector multiplication.
 
 # Implemented stochastic styles:
 
-* [`StochasticStyle`](@ref)
+* [`StochasticStyle`](@ref): abstract type for stochastic styles
 * [`IsStochasticInteger`](@ref)
 * [`IsDeterministic`](@ref)
 * [`IsStochasticWithThreshold`](@ref)
@@ -17,7 +17,6 @@ The offdiagonal spawning is defined in `spawning.jl` and is controlled by settin
 
 The vector compression strategies are defined in `compression.jl` and are controlled by
 setting a [`CompressionStrategy`](@ref).
-
 """
 module StochasticStyles
 

src/lomc.jl

@@ -284,19 +284,24 @@ end
     default_starting_vector(
         address=starting_address(hamiltonian);
         style=IsStochasticInteger(),
+        initiator=NonInitiator(),
         threading=nothing
     )
 Return a default starting vector for [`lomc!`](@ref). The default choice for the starting
 vector is
 ```julia
-v = PDVec(address => 10; style)
+v = PDVec(address => 10; style, initiator)
 ```
-if threading is available or
-
+if threading is available, or otherwise
 ```julia
 v = DVec(address => 10; style)
 ```
-otherwise. See [`PDVec`](@ref), [`DVec`](@ref) and [`StochasticStyle`](@ref).
+if `initiator == NonInitiator()`, and
+```julia
+v = InitiatorDVec(address => 10; style, initiator)
+```
+if not. See [`PDVec`](@ref), [`DVec`](@ref), [`InitiatorDVec`](@ref),
+[`StochasticStyle`](@ref), and [`InitiatorRule`].
 """
 function default_starting_vector(
     hamiltonian::AbstractHamiltonian;
@@ -307,14 +312,17 @@ end
 function default_starting_vector(address;
     style=IsStochasticInteger(),
     threading=nothing,
+    initiator=NonInitiator(),
 )
     if isnothing(threading)
         threading = Threads.nthreads() > 1
     end
     if threading
-        v = PDVec(address => 10; style)
-    else
+        v = PDVec(address => 10; style, initiator)
+    elseif initiator isa NonInitiator
         v = DVec(address => 10; style)
+    else
+        v = InitiatorDVec(address => 10; style, initiator)
     end
     return v
 end
@@ -336,6 +344,8 @@ Alternatively, a `QMCState` can be passed in to continue a previous simulation.
 * `address = starting_address(ham)` - set starting address for default `v` and `shift`.
 * `style = IsStochasticInteger()` - set [`StochasticStyle`](@ref) for default `v`; unused
   if `v` is specified.
+* `initiator = NonInitiator()` - set [`InitiatorRule`](@ref) for default `v`; unused if `v`
+  is specified.
 * `threading` - default is to use multithreading and
   [MPI](https://juliaparallel.org/MPI.jl/latest/) if multiple threads are available. Set to
   `true` to force [`PDVec`](@ref) for the starting vector, `false` for serial computation;
@@ -403,9 +413,9 @@ julia> metadata(df2, "hamiltonian") # some metadata is automatically added
   be passed for merging with the report `df`.
 
 The default choice for the starting vector is
-`v = default_starting_vector(; address, style, threading)`.
-See [`default_starting_vector`](@ref), [`PDVec`](@ref), [`DVec`](@ref), and
-[`StochasticStyle`](@ref).
+`v = default_starting_vector(; address, style, threading, initiator)`.
+See [`default_starting_vector`](@ref), [`PDVec`](@ref), [`DVec`](@ref),
+[`StochasticStyle`](@ref), and [`InitiatorRule`](@ref).
 """
 function lomc!(ham, v; df=DataFrame(), name="lomc!", metadata=nothing, kwargs...)
     state = QMCState(ham, v; kwargs...)
@@ -416,9 +426,10 @@ function lomc!(
     style=IsStochasticInteger(),
     threading=nothing,
     address=starting_address(ham),
+    initiator=NonInitiator(),
     kwargs...
 )
-    v = default_starting_vector(address; style, threading)
+    v = default_starting_vector(address; style, threading, initiator)
     return lomc!(ham, v; address, kwargs...) # pass address for setting the default shift
 end
 # For continuation, you can pass a QMCState and a DataFrame

test/lomc.jl

@@ -220,6 +220,9 @@ using DataFrames
 
         df, state = lomc!(H; laststep=100, style = IsDeterministic())
         @test StochasticStyle(state.replicas[1].v) isa IsDeterministic
+
+        df, state = lomc!(H; laststep=1, threading=false, initiator=Initiator())
+        @test state.replicas[1].v isa InitiatorDVec
     end
 
     @testset "ShiftStrategy" begin