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Add direct spherical dipole and quadrupole potential evaluation#15

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harshjha15335 wants to merge 3 commits into
theochem:mainfrom
harshjha15335:feature/spherical-potential-pr
Open

Add direct spherical dipole and quadrupole potential evaluation#15
harshjha15335 wants to merge 3 commits into
theochem:mainfrom
harshjha15335:feature/spherical-potential-pr

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@harshjha15335

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Summary

This PR adds direct electrostatic potential evaluation for spherical multipole moments up to quadrupoles.

Added

  • spherical_dipole_potential()
  • spherical_quadrupole_potential()

Validation

Added tests comparing direct spherical evaluation against the existing Cartesian implementations through spherical-to-Cartesian conversion.

Verified that:

  • Direct spherical dipole potential matches Cartesian dipole potential.
  • Direct spherical quadrupole potential matches Cartesian quadrupole potential.
  • Cartesian ↔ spherical conversion routines remain consistent.

Testing

pytest -v

All tests pass successfully.

@harshjha15335

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@ccastilloo

@harshjha15335

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@ccastilloo

@ccastilloo

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@harshjha15335 I would add a total potential and total field in the spherical formulation as same as you did for cartessian

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2 participants