Merge pull request #39 from ACEsuit/frule

Many frules and rrules
ACEsuit · Jun 7, 2023 · 8ad39bf · 8ad39bf
2 parents 86dc29f + 0902a84
commit 8ad39bf
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Showing 51 changed files with 1,998 additions and 566 deletions.
diff --git a/Project.toml b/Project.toml
@@ -10,9 +10,11 @@ BenchmarkTools = "6e4b80f9-dd63-53aa-95a3-0cdb28fa8baf"
 ChainRulesCore = "d360d2e6-b24c-11e9-a2a3-2a2ae2dbcce4"
 Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa"
 ForwardDiff = "f6369f11-7733-5829-9624-2563aa707210"
+HyperDualNumbers = "50ceba7f-c3ee-5a84-a6e8-3ad40456ec97"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
 LoopVectorization = "bdcacae8-1622-11e9-2a5c-532679323890"
 LuxCore = "bb33d45b-7691-41d6-9220-0943567d0623"
+NamedTupleTools = "d9ec5142-1e00-5aa0-9d6a-321866360f50"
 ObjectPools = "658cac36-ff0f-48ad-967c-110375d98c9d"
 Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
 QuadGK = "1fd47b50-473d-5c70-9696-f719f8f3bcdc"
@@ -25,24 +27,25 @@ Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 [compat]
 ACEbase = "0.4.2"
 Adapt = "3.5"
+BenchmarkTools = "1"
 ChainRulesCore = "1"
 Combinatorics = "1"
-BenchmarkTools = "1"
 ForwardDiff = "0.10"
 LoopVectorization = "0.12"
 LuxCore = "0.1.3"
+NamedTupleTools = "0.14.3"
 ObjectPools = "0.2.1"
 QuadGK = "2"
 SpecialFunctions = "2.2"
 StaticArrays = "1.5"
-julia = "1.8"
 StrideArrays = "0.1.25"
-
+julia = "1.8"
 
 [extras]
 Lux = "b2108857-7c20-44ae-9111-449ecde12c47"
-Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
+Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
+Zygote = "e88e6eb3-aa80-5325-afca-941959d7151f"
 
 [targets]
-test = ["Test", "Lux", "Printf"]
+test = ["Test", "Lux", "Printf", "Zygote"]
diff --git a/README.md b/README.md
@@ -14,6 +14,7 @@ This package implements a few polynomial basis types, convenient methods for eva
 * `RYlmBasis` : real spherical  harmonics 
 * `CRlmBasis` : complex solid harmonics 
 * `RRlmBasis` : real solid harmonics 
+* `ChebBasis` : chebyshev polynomials of the first kind
 * several radial bases for atomic orbitals: Slater, STO, STO-NG
 
 

diff --git a/docs/src/api.md b/docs/src/api.md
@@ -16,6 +16,7 @@ This page documents the public API, i.e. the list of bases and functions that ar
    - Real spherical harmonics [`RYlmBasis`](@ref)
    - Complex solid harmonics [`CRlmBasis`](@ref)
    - Real solid harmonics [`RRlmBasis`](@ref)
+* Chebyshev polynomials of the first kind [`ChebBasis`](@ref)
 * Various quantum chemistry related radial basis functions. (experimental)
 
 ## In-place Evaluation  

diff --git a/docs/src/backup.md b/docs/src/backup.md
@@ -10,6 +10,7 @@ Polynomials4ML.CTrigBasis
 Polynomials4ML.RTrigBasis
 Polynomials4ML.CYlmBasis
 Polynomials4ML.RYlmBasis
+Polynomials4ML.ChebBasis
 ```
 
 

diff --git a/src/Polynomials4ML.jl b/src/Polynomials4ML.jl
@@ -52,6 +52,7 @@ include("monomials.jl")
 # 2d harmonics / trigonometric polynomials 
 include("trig.jl")
 include("rtrig.jl")
+include("chebbasis.jl")
 
 # 3d harmonics 
 include("sphericalharmonics/sphericalharmonics.jl")

diff --git a/src/ace/ACEcore.jl b/src/ace/ACEcore.jl