Addition of dipole/quadrupole gradient integrals - #131
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Summary
This PR addresses #130 by adding four one-electron integral families required by tblite for dipole and quadrupole nuclear gradients:
int1e_ipr_origjint1e_r_origj_ipint1e_iprr_origjint1e_rr_origj_ipThese provide derivatives with respect to both Gaussian centres for dipole and quadrupole operators defined relative to the ket centre.
Implementation
The new routines are integrated using libcint's existing symbolic code-generation infrastructure:
Each integral family provides:
We additionally added public declarations for the three-center two-electron integrals because we need
int3c2e_sphto compute COSMO surface integrals (using smoothed Gaussian functions at the grid points of the cavity).Motivation
These routines are required for the ongoing integration of libcint as an alternative Gaussian integral evaluator in tblite (https://github.com/tblite/tblite), where we need these routines to evaluate the nuclear derivatives of dipole and quadrupole integrals.
Including these routines upstream is important for binary distributions such as conda-forge, where tblite should link against the standard packaged libcint library rather than a project-specific fork. Without these public entry points, complete libcint support in such distributions would likely have to remain disabled by default. It would therefore be very helpful to us if this addition could be considered for inclusion in upstream libcint.