Merge pull request #99 from MatthiasSachs/ms/equivarinat_matrices

Ms/equivarinat matrices

README.md

@@ -26,9 +26,7 @@ See [Documentation](https://acesuit.github.io/ACE.jl/dev/) for more details on A
 
 ## License
 
-`ACE.jl` is © 2019, Christoph Ortner
-
-`ACE.jl` is published and distributed under the [Academic Software License v1.0 (ASL).](ASL.md)
+The majority of `ACE.jl` is published and distributed under the [Academic Software License v1.0 (ASL).](ASL.md). Some parts are distributed under the more permissive [The MIT License](https://opensource.org/licenses/MIT) - see `/license/MIT.md' for further details.
 
 `ACE.jl` is distributed in the hope that it will be useful for non-commercial academic research, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ASL for more details.
 

license/contrib.md

@@ -0,0 +1,25 @@
+Contributions made in the following commits are licensed under the MIT Software License, cf. MIT.md. Contributors agree to their contributions to be licensed in this way by committing changes to this license file. All other contributions are licensed under ASL.
+
+Commit - Contributer (Github username)
+
+e6ba0362d5d062b67b99f4802b3ac84be0975e08 - MatthiasSachs
+8dc35260e82afbd1dbc5c69159cdd368e6d33a51 - MatthiasSachs
+75d5b6a2bec95ec56518a3298cb10899b28a5139 - MatthiasSachs
+d1fa4129fa909e2c8b04a63b5a6520f1e80fb634 - MatthiasSachs
+f81c451d346b311610b0f6de7a59635328322183 - MatthiasSachs
+c085a441fdac0b0e20832a6ae5db732cbeca62f6 - MatthiasSachs
+f445e562ef0143a09b1520fc4c8118cf1e519c41 - MatthiasSachs
+9dcc9bb3b6716f6260b1e62003506b0b4d748c88 - MatthiasSachs
+f6ea6e80ea3b2f61f0f5358a47c4a5c4e0314d5a - MatthiasSachs
+c7cdea1ed37aa3d285d028fc763b01667320b7da - MatthiasSachs
+ff7a05e2d59e428564315a3749a0acf88a3cb4f3 - MatthiasSachs
+28ac1fb496d4730ef26c4658f3c89c0b2b0ce886 - MatthiasSachs
+b035504dfaf41b8418a2d1fc04b95458eb65459e - MatthiasSachs
+48bca8371c3106d6f1d38744f3fe88efa271a8f6 - MatthiasSachs
+09918210ddeac412e81a5648fd9a8c1d7f5cf9df - MatthiasSachs
+a06a3034b7d31bc411926f9cf3811b27be889593 - MatthiasSachs
+e856741b89aa75e902eda4ef117cd66e732a99aa - MatthiasSachs
+e02dd3663751c92c00c2788d31511a54a29406ed - MatthiasSachs
+4b82aece333ef1e010f9f927f2873d5676d439ed - MatthiasSachs
+
+-- 

license/mit.md

@@ -0,0 +1,5 @@
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.

src/basisselectors.jl

@@ -128,7 +128,7 @@ maxorder(Bsel::SimpleSparseBasis, args...) =
 """
 `AbstractSparseBasis`: Super-type for sparse basis selection as sub-levelsets of
 the levelset function `level` and corresponding (possibly order-dependent)
-levels provided in the dictionary `maxdegs::Dict{Any, Float64}`. In the default
+levels provided in the dictionary `maxlevels::Dict{Any, Float64}`. In the default
 implementation the levelset function and the degree function are identical.
 
 Basis functions are selected in two steps. First, "admissible" basis 
@@ -183,15 +183,15 @@ function SparseBasis(;  maxorder::Integer = nothing,
                         p = 1, 
                         weight = Dict(:l => 1.0, :n => 1.0), 
                         default_maxdeg = nothing, 
-                        maxdegs = nothing ) 
-   if (default_maxdeg != nothing) && (maxdegs == nothing )
+                        maxlevels = nothing ) 
+   if (default_maxdeg != nothing) && (maxlevels == nothing )
       return SparseBasis(maxorder, weight, 
                          Dict{Any, Float64}("default" => default_maxdeg), 
                          p)
-   elseif (default_maxdeg == nothing) && (maxdegs != nothing)
-      SparseBasis(maxorder, weight, maxdegs, p)
+   elseif (default_maxdeg == nothing) && (maxlevels != nothing)
+      SparseBasis(maxorder, weight, maxlevels, p)
    else
-      error("""Either both or neither optional arguments `maxdegs` and 
+      error("""Either both or neither optional arguments `maxlevels` and 
                `default_maxdeg` were provided. To avoid ambiguity ensure that 
                exactly one of these arguments is provided.""")
    end
@@ -282,10 +282,78 @@ cat_weighted_degree(bb::Prodb, Bsel::CategorySparseBasis, basis::OneParticleBasi
       )
 
 
-# --------------------------- 
+      # --------------------------- 
 # Some useful filters 
 
 struct NoConstant 
 end
 
 (::NoConstant)(bb) = (length(bb) > 0)
+
+
+"""
+`EvenL`: selects all basis functions where the sum `L = sum_i l_i` of the degrees `l_i` of the spherical harmonics is even.   
+"""
+struct EvenL
+      isym::Symbol
+      categories
+end
+
+function (f::ACE.EvenL)(bb) 
+      if isempty(bb)
+            return true
+      else
+            suml(s) = sum( [getl(O3(), b) for b in bb if getproperty(b, f.isym) == s])
+            return all(iseven(suml(s)) for s in f.categories)
+      end
+end
+
+
+#=
+"""
+`DownsetIntersection`: Basis selector whose set of admissible specifications is the intersection 
+of the sets of admissible specifications of the sparse basis selectors contained in the lists `DBsels` and `ABsels`.
+"""
+struct DownsetIntersection <: DownsetBasisSelector
+   DBsels::Vector{DownsetBasisSelector}
+   ABsels::Vector{AbstractBasisSelector}
+   maxorder::Int
+end
+
+maxlevel(Bsel::DownsetIntersection, basis::OneParticleBasis) = 1.0 
+maxorder(Bsel::DownsetIntersection) = Bsel.maxorder
+
+
+function Base.intersect(Bsel1::DownsetIntersection,Bsel2::DownsetBasisSelector)
+      return DownsetIntersection(vcat(Bsel1.DBsels,[Bsel2]), BSel1.ABsels, minimum([maxorder(Bsel1),maxorder(Bsel2)]))
+end
+
+function Base.intersect(Bsel1::DownsetIntersection,Bsel2::AbstractBasisSelector)
+      return DownsetIntersection(Bsel1.DBsels, vcat(Bsel1.ABsels,[Bsel2]), minimum([maxorder(Bsel1),maxorder(Bsel2)]))
+end
+
+function Base.intersect(Bsel1::DownsetBasisSelector, Bsel2::AbstractBasisSelector) 
+      Bsel = DownsetIntersection(Vector{DownsetBasisSelector}([]), Vector{AbstractBasisSelector}([]), Inf)
+      return intersect(intersect(Bsel, Bsel1), Bsel2)
+end
+
+Base.intersect(Bsel1::AbstractBasisSelector, Bsel2::DownsetBasisSelector)  = intersect(Bsel2,Bsel1)
+Base.intersect(Bsel1::AbstractBasisSelector, Bsel2::DownsetIntersection) = intersect(Bsel2,Bsel1)
+
+function Base.intersect(Bsel1::DownsetIntersection, Bsel2::DownsetIntersection)
+      Bsel = deepcopy(Bsel1)
+      for b in Bsel2
+            Bsel = intersect(Bsel, b)
+      end
+      return Bsel
+end
+
+function level(bb, Bsel::DownsetIntersection, basis::OneParticleBasis) 
+   return maximum([ level(bb, bsel, basis)/maxlevel(bsel,basis) for bsel in Bsel.DBsels])
+   #return maximum([ level(bb, bsel, basis)/maxlevel(length(bb),bsel,basis) for bsel in Bsel.DBsels])
+end
+
+function filter(bb, Bsel::DownsetIntersection, basis::OneParticleBasis) 
+   return all([filter(bb, bsel, basis) for bsel in Bsel.DBsels]) && all([filter(bb, bsel, basis) for bsel in Bsel.ABsels])
+end
+=#

src/bonds.jl

@@ -42,7 +42,7 @@ cutoff_env(env::CylindricalBondEnvelope) = sqrt(env.rcut^2 + (env.r0cut + env.zc
 cutoff_radialbasis(env::CylindricalBondEnvelope) = sqrt(env.rcut^2 + (env.zcut + env.floppy * env.λ * env.r0cut)^2)
 
 struct EllipsoidBondEnvelope{T} <: BondEnvelope{T}
-   r0cut::T
+   r0cut::T # bond-length cutoff
    rcut::T
    zcut::T  # must satisfy zcut >= r0cut/2
    p0::Int

src/cov_coeffs_dict.jl

@@ -0,0 +1,29 @@
+crmatrices=Dict(
+(l=1, m=-1, mu=-1, i=1) => SVector{3,ComplexF64}(0.1666666666666667+0.0im, 0.0+0.1666666666666667im, 0.0+0.0im),
+(l=1, m=-1, mu=0, i=1) => SVector{3,ComplexF64}(0.0+0.0im, 0.0+0.0im, 0.0+0.0im),
+(l=1, m=-1, mu=1, i=1) => SVector{3,ComplexF64}(-0.1666666666666667+0.0im, 0.0+-0.1666666666666667im, 0.0+0.0im),
+(l=1, m=0, mu=-1, i=1) => SVector{3,ComplexF64}(0.0+0.0im, 0.0+0.0im, -0.2357022603955158+0.0im),
+(l=1, m=0, mu=0, i=1) => SVector{3,ComplexF64}(0.0+0.0im, 0.0+0.0im, 0.0+0.0im),
+(l=1, m=0, mu=1, i=1) => SVector{3,ComplexF64}(0.0+0.0im, 0.0+0.0im, 0.2357022603955158+0.0im),
+(l=1, m=1, mu=-1, i=1) => SVector{3,ComplexF64}(-0.1666666666666667+0.0im, 0.0+0.1666666666666667im, 0.0+0.0im),
+(l=1, m=1, mu=0, i=1) => SVector{3,ComplexF64}(0.0+0.0im, 0.0+0.0im, 0.0+0.0im),
+(l=1, m=1, mu=1, i=1) => SVector{3,ComplexF64}(0.1666666666666667+0.0im, 0.0+-0.1666666666666667im, 0.0+0.0im),
+(l=1, m=-1, mu=-1, i=2) => SVector{3,ComplexF64}(0.0+-0.1666666666666667im, 0.1666666666666667+0.0im, 0.0+0.0im),
+(l=1, m=-1, mu=0, i=2) => SVector{3,ComplexF64}(0.0+0.0im, 0.0+0.0im, 0.0+0.0im),
+(l=1, m=-1, mu=1, i=2) => SVector{3,ComplexF64}(0.0+-0.1666666666666667im, 0.1666666666666667+0.0im, 0.0+0.0im),
+(l=1, m=0, mu=-1, i=2) => SVector{3,ComplexF64}(0.0+0.0im, 0.0+0.0im, 0.0+0.2357022603955158im),
+(l=1, m=0, mu=0, i=2) => SVector{3,ComplexF64}(0.0+0.0im, 0.0+0.0im, 0.0+0.0im),
+(l=1, m=0, mu=1, i=2) => SVector{3,ComplexF64}(0.0+0.0im, 0.0+0.0im, 0.0+0.2357022603955158im),
+(l=1, m=1, mu=-1, i=2) => SVector{3,ComplexF64}(0.0+0.1666666666666667im, 0.1666666666666667+0.0im, 0.0+0.0im),
+(l=1, m=1, mu=0, i=2) => SVector{3,ComplexF64}(0.0+0.0im, 0.0+0.0im, 0.0+0.0im),
+(l=1, m=1, mu=1, i=2) => SVector{3,ComplexF64}(0.0+0.1666666666666667im, 0.1666666666666667+0.0im, 0.0+0.0im),
+(l=1, m=-1, mu=-1, i=3) => SVector{3,ComplexF64}(0.0+0.0im, 0.0+0.0im, 0.0+0.0im),
+(l=1, m=-1, mu=0, i=3) => SVector{3,ComplexF64}(-0.2357022603955158+0.0im, 0.0+-0.2357022603955158im, 0.0+0.0im),
+(l=1, m=-1, mu=1, i=3) => SVector{3,ComplexF64}(0.0+0.0im, 0.0+0.0im, 0.0+0.0im),
+(l=1, m=0, mu=-1, i=3) => SVector{3,ComplexF64}(0.0+0.0im, 0.0+0.0im, 0.0+0.0im),
+(l=1, m=0, mu=0, i=3) => SVector{3,ComplexF64}(0.0+0.0im, 0.0+0.0im, 0.3333333333333333+0.0im),
+(l=1, m=0, mu=1, i=3) => SVector{3,ComplexF64}(0.0+0.0im, 0.0+0.0im, 0.0+0.0im),
+(l=1, m=1, mu=-1, i=3) => SVector{3,ComplexF64}(0.0+0.0im, 0.0+0.0im, 0.0+0.0im),
+(l=1, m=1, mu=0, i=3) => SVector{3,ComplexF64}(0.2357022603955158+0.0im, 0.0+-0.2357022603955158im, 0.0+0.0im),
+(l=1, m=1, mu=1, i=3) => SVector{3,ComplexF64}(0.0+0.0im, 0.0+0.0im, 0.0+0.0im)
+)