occ::core::charges::EeqWithGradient Struct Reference

EEQ partial charges + their derivative wrt nuclear positions. More...

#include <eeq.h>

Public Attributes
Vec	charges
std::vector< Mat3N >	dcharges_dR

Detailed Description

EEQ partial charges + their derivative wrt nuclear positions.

Returns: .charges Vec of length N — same as eeq_partial_charges .dcharges_dR std::vector<Mat3N> of length N. dcharges_dR[i](α, j) is ∂q_i/∂R_j^α (Bohr⁻¹). Note R_j here is in Bohr — the derivative respects the Bohr convention used inside the Coulomb-like A matrix, not the input Angstrom positions.

Implementation: given A·q = -χ + (constraint), differentiate to get A · ∂q/∂R = -∂χ/∂R - ∂A/∂R · q and solve once with the LU factorisation of A.

Member Data Documentation

charges

Vec occ::core::charges::EeqWithGradient::charges

dcharges_dR

std::vector<Mat3N> occ::core::charges::EeqWithGradient::dcharges_dR

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

• /home/runner/work/occ/occ/include/occ/core/eeq.h