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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.
Loading data from python
See qml/data/integrals.py. Loading a mono-electronic integral dataset should be as simple as:
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 and mono_100k for 2-electron integrals.
Each HDF5 file encodes an object of type:
# 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
integralsS₁₂ = ∫ ψ1 ⋅ ψ2
kinetic
integralsT₁₂ = 1/2 * ∫ ∇ψ1 ⋅ ∇ψ2
nuclear
attraction integralsN₁₂ = ∫ 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:
"""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
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