occ::mults::SFunctionResult Struct Reference

Result of S-function evaluation including derivatives. More...

#include <sfunction_result.h>

Public Member Functions
	SFunctionResult ()=default
void	apply_factor (double factor)
SFunctionResult &	operator+= (const SFunctionResult &other)

Public Attributes
double	s0 = 0.0
std::array< double, 15 >	s1 {}

Detailed Description

Result of S-function evaluation including derivatives.

Storage layout matches Orient's convention:

• s0: Function value
• s1: First derivatives [15 elements] Indices 0-2: d/d(e1r_x, e1r_y, e1r_z) - unit vector at site A Indices 3-5: d/d(e2r_x, e2r_y, e2r_z) - unit vector at site B Indices 6-14: d/d(orientation matrix elements) - 9 elements for relative orientation
• s2: Second derivatives [not implemented yet]

Constructor & Destructor Documentation

SFunctionResult()

occ::mults::SFunctionResult::SFunctionResult ( )

default

Member Function Documentation

apply_factor()

void occ::mults::SFunctionResult::apply_factor ( double  factor )

inline

operator+=()

SFunctionResult & occ::mults::SFunctionResult::operator+= ( const SFunctionResult &  other )

inline

Member Data Documentation

s0

double occ::mults::SFunctionResult::s0 = 0.0

s1

std::array<double, 15> occ::mults::SFunctionResult::s1 {}

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

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