occ::mults::StrainedResult Struct Reference

Result from strained crystal computation. More...

#include <crystal_strain.h>

Public Attributes
double	energy = 0.0
	Total energy (kJ/mol)
Vec	gradient
	6N energy gradient [-force, +torque]

Detailed Description

Result from strained crystal computation.

Member Data Documentation

energy

double occ::mults::StrainedResult::energy = 0.0

Total energy (kJ/mol)

gradient

Vec occ::mults::StrainedResult::gradient

6N energy gradient [-force, +torque]

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

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