occ::mults::EnergyForceFields Struct Reference

Combined energy+force+fields kernel. More...

#include <cartesian_kernels.h>

Collaboration diagram for occ::mults::EnergyForceFields:

Public Attributes
kernel_detail::EnergyGradient	eg
CartesianMultipole< 4 >	fieldA
CartesianMultipole< 4 >	fieldB

Detailed Description

Combined energy+force+fields kernel.

Computes InteractionTensor<Order+1> once and extracts:

1. Energy and force gradient (from contract_ranked_with_force)
2. Interaction field at A from B (OtherSigned=false)
3. Interaction field at B from A (OtherSigned=true)

This replaces 3 separate T-tensor computations with 1.

Member Data Documentation

eg

kernel_detail::EnergyGradient occ::mults::EnergyForceFields::eg

fieldA

CartesianMultipole<4> occ::mults::EnergyForceFields::fieldA

fieldB

CartesianMultipole<4> occ::mults::EnergyForceFields::fieldB

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/mults/cartesian_kernels.h