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+###### hf formats
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README.md

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+---
+license: mit
+---
+
+# Quantum Electronic Integrals
+
+This dataset contains quantum interaction integrals between randomly sampled pairs/quadruples of Gaussian-Type Orbitals (GTOs).  
+The targets were computed in julia using [GaussianBasis.jl](https://github.com/FermiQC/GaussianBasis.jl). 
+
+## Loading data from python 
+
+See [qml/data/integrals.py](https://github.com/aklipf/qml). 
+Loading a mono-electronic integral dataset should be as simple as:
+
+```py
+from qml.data import MonoIntegral
+
+I_2_1 = MonoIntegral.h5read("integrals/mono_20k/mono_2_1.h5")
+```
+
+The `MonoIntegral` class inherits its `h5read` method from the `TensorDict` mixin. 
+
+Each dataset contains its corresponding `TensorDict` dataclass, reading data from any 
+compatible HDF5 storage (containing enough keys).
+
+# Mono-Electronic Integrals
+
+See [mono_20k](https://huggingface.co/datasets/qml/integrals/tree/main/mono_20k)
+and [mono_100k](https://huggingface.co/datasets/qml/integrals/tree/main/mono_100k) 
+for 2-electron integrals. 
+
+Each HDF5 file encodes an object of type: 
+
+```julia
+# jqml/Data.jl
+""" Object storing 1-electron integrals. """
+struct MonoIntegral{T} <: ArrayFields
+    l :: Vector{Int64}
+    exp :: Union{SArray, Array{T}}
+    xyz :: Union{SArray, Array{T}}
+    overlap :: Array{T}
+    kinetic :: Array{T}
+    nuclear :: Array{T}
+    Z :: Array{Int64}
+end
+```
+
+Input wave functions (ψ1, ψ2) are primitive, spherical GTO-shells 
+with unit coefficients, i.e.
+
+    ψ(C + r) = rˡ ⋅ Yₗₘ(r/|r|) ⋅ exp(-α |r|²)
+
+where C is `ψ.center`, α is `ψ.exp`, and the magnetic quantum number m 
+takes all possible values in {-l, ..., l} within each subshell.
+
+### Inputs:
+- `xyz` : center of ψ2 (ψ1 is centered at 0)
+- `l`   : pair of angular momenta (l₁, l₂)
+- `exp` : exponents (α₁, α₂)
+- `Z`   : atomic charges used to compute the nuclear integral.
+
+### Targets:
+- `overlap` integrals `S₁₂ =  ∫ ψ1 ⋅ ψ2`
+- `kinetic` integrals `T₁₂ = 1/2 * ∫ ∇ψ1 ⋅ ∇ψ2`
+- `nuclear` attraction integrals
+
+    `N₁₂ = ∫ ψ1 ⋅ [(Z₁ / |r|) + (Z₂ / |r - xyz|)] ⋅ ψ2`
+
+
+
+### Note:
+Mono-electronic integrals are square matrices of shape `D × D` with 
+
+    D = (2 * l1 + 1) + (2 * l2 + 1)
+
+Indices correspond to increasing values of `m1 ∈ {-l1, …,  l1}` first,  
+then increasing values of `m2 ∈ {-l2, …, l2}`.
+
+# Bi-Electronic Integrals 
+
+Batches of 2-electron integrals are returned in the 
+following sparse format: 
+
+```julia
+"""Object for storing bi-electronic integrals"""
+struct BiIntegral4c{T}  <: ArrayFields
+    l :: Vector{Int64}
+    exp :: Array{T}
+    xyz :: Array{T}
+    ijkl :: Array{Int16}
+    Bijkl :: Array{Float64}
+    index :: Vector{Int64}
+end
+```
+
+The `index` field has the same length as `ijkl` and `Bijkl`, and maps each integral element 
+to the index of the corresponding input GTOs. 
+
+See [bi_200](https://huggingface.co/datasets/qml/integrals/tree/main/bi_200)
+