evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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Integrals of Gaussian derivatives/ Integral inner derivatives #265

Open HalblauterPC opened 1 year ago

HalblauterPC commented 1 year ago

Is there a libint2::Operator for inner derivatives in the form of: <G_i| Nabla | G_j > ?

Or otherwise, how could one add the analytical derivatives to the libint? Some functions should already exist for the kinetic operators and would only to be modified.