qml/integrals
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… See the full description on the dataset page: https://huggingface.co/datasets/qml/integrals.
rename mono_1k files for consistency
add bi2c_1k with updated cutoff value
change `index` field to `target_size` field.
add mono_1k
add IntegralGen.jl
fix center(atoms) polymorphism
add Integrals.jl
add licence, Shells.jl and ShellGen.jl
initial commit
initial commit