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evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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Allow access to Cartesian multipole derivatives #340

Open EricaCMitchell opened 1 month ago

EricaCMitchell commented 1 month ago

Addresses Issue #236 by enabling access to Cartesian one-body property derivatives.

Acts similarly to the DISABLE_ONEBODY_PROPERTY_DERIVS by just skipping formation of the files if SphericalMultipoleOper && deriv_level > 0 is detected.

#ifdef DISABLE_ONEBODY_PROPERTY_DERIVS
  const auto property_operator =
      !(std::is_same<_OperType, OverlapOper>::value ||
        std::is_same<_OperType, KineticOper>::value ||
        std::is_same<_OperType, ElecPotOper>::value);
  if (property_operator && deriv_level > 0) return;
#endif

Obviously, the configure.ac file has no effect for when Libint is switched to CMake, but I've changed the build_libint.cc with Lori's branch new-cmake-2023-take2-b with Psi4 before and this works with the change as well.

In response to @loriab Issue #236, I am able to match Psi4's McMurchie-Davidson dipole derivatives through a separate implementation in the GitHub repo Quax (https://github.com/EricaCMitchell/Quax/blob/dipoles/quax/integrals/libint_interface.cc). So the dipole derivative ints Psi4 is seeking may just be a small issue on the Psi4 side or fixed by improvements to Libint since the issue was raised.