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Public Attributes | Static Public Attributes | List of all members
occ::mults::SiteHessianDerivatives Struct Reference

Precomputed per-site rotation derivatives for Hessian computation. More...

#include <cartesian_hessian.h>

Public Attributes

int rank = -1
 
std::array< double, kMaxComp > w {}
 
std::array< std::array< double, kMaxComp >, 3 > dw {}
 
std::array< std::array< std::array< double, kMaxComp >, 3 >, 3 > d2w {}
 
Vec3 lever = Vec3::Zero()
 
std::array< Vec3, 3 > dlever {}
 
std::array< std::array< Vec3, 3 >, 3 > d2lever {}
 

Static Public Attributes

static constexpr int kMaxComp = 35
 

Detailed Description

Precomputed per-site rotation derivatives for Hessian computation.

Build once per molecule, reuse across all pairs involving that molecule.

Member Data Documentation

◆ d2lever

std::array<std::array<Vec3, 3>, 3> occ::mults::SiteHessianDerivatives::d2lever {}

◆ d2w

std::array<std::array<std::array<double, kMaxComp>, 3>, 3> occ::mults::SiteHessianDerivatives::d2w {}

◆ dlever

std::array<Vec3, 3> occ::mults::SiteHessianDerivatives::dlever {}

◆ dw

std::array<std::array<double, kMaxComp>, 3> occ::mults::SiteHessianDerivatives::dw {}

◆ kMaxComp

constexpr int occ::mults::SiteHessianDerivatives::kMaxComp = 35
staticconstexpr

◆ lever

Vec3 occ::mults::SiteHessianDerivatives::lever = Vec3::Zero()

◆ rank

int occ::mults::SiteHessianDerivatives::rank = -1

◆ w

std::array<double, kMaxComp> occ::mults::SiteHessianDerivatives::w {}
The documentation for this struct was generated from the following file: