Libint2 native implementation of the fitted SAP guess #3039
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loriab
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…als are expressed in terms of fits to error function expressions, which allow efficient analytic evaluation as three-center two-electron integrals in Gaussian basis sets.
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Super! Looks super straight forward
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* Implement the SAPGAU guess: a version of SAP where the atomic potentials are expressed in terms of fits to error function expressions, which allow efficient analytic evaluation as three-center two-electron integrals in Gaussian basis sets. * Add documentation
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Description
This is an implementation of the fitted version of the SAP guess, described in J. Chem. Phys. 152, 144105 (2020).
The repulsive potential on every atom is fit in terms of error function potentials, which means that the guess can be evaluated with few two-electron integrals; namely
where$A$ is a fully contracted $1s$ function on each atom.
The implementation is not optimal, since I use
ao_erito compute the integrals. An optimal implementation would accumulate the auxiliary functions' integrals on-the-fly; however, optimization can be safely left to a later stage...Closes #2054 .
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