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evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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1 body derivatives issue #272

Open javierdomcal opened 9 months ago

javierdomcal commented 9 months ago

I would like someone to help me understand how the 1 body contribution to the 1 derivative works.

$< r | h | s >$ should be derived into two terms: $< r |\frac{\partial h}{\partial R_i} | s >$ and $<\frac{\partial r}{\partial R_i}| h | s>$ Being the contribution from the derivative of the fock hamiltonian and the derivative of the basis functions respectively.

However, I do not seem to find the derivative of the first term anywhere in the code, although I am sure it is computed. Could anyone give me any insight on where is this contribution calculated along the code?

Thank you very much for your help

JonathonMisiewicz commented 6 months ago

What level of detail do you want? L2 computes operator derivatives by exploiting translational invariance. The operator derivative is then just the opposite of the sum of all the Gaussian derivatives.