Result from crystal energy evaluation. More...

#include <crystal_energy.h>

Inheritance diagram for occ::mults::CrystalEnergyResult:

Public Member Functions
Vec	pack_gradient () const
	Pack into single gradient vector (6 components per molecule).

Public Attributes
double	total_energy = 0.0
	Total energy (kJ/mol)

double	electrostatic_energy = 0.0
	Electrostatic component.

double	repulsion_dispersion = 0.0
	Short-range component.

std::vector< Vec3 >	forces
	Force on each molecule (kJ/mol/Ang)

std::vector< Vec3 >	torques
	Lab-frame rotational gradient dE/dψ on each molecule.

Vec6	strain_gradient = Vec6::Zero()
	Affine cell-strain gradient dE/dE_i (Voigt E1..E6, kJ/mol per unit cell).

std::vector< double >	molecule_energies
	Per-molecule energies for analysis.

Detailed Description

Result from crystal energy evaluation.

Member Function Documentation

Vec occ::mults::CrystalEnergyResult::pack_gradient ( ) const

Pack into single gradient vector (6 components per molecule).

double occ::mults::CrystalEnergyResult::electrostatic_energy = 0.0

Electrostatic component.

std::vector<Vec3> occ::mults::CrystalEnergyResult::forces

Force on each molecule (kJ/mol/Ang)

std::vector<double> occ::mults::CrystalEnergyResult::molecule_energies

Per-molecule energies for analysis.

double occ::mults::CrystalEnergyResult::repulsion_dispersion = 0.0

Short-range component.

Vec6 occ::mults::CrystalEnergyResult::strain_gradient = Vec6::Zero()

Affine cell-strain gradient dE/dE_i (Voigt E1..E6, kJ/mol per unit cell).

Computed from pair virial terms; Ewald contribution is force-mapped only.

std::vector<Vec3> occ::mults::CrystalEnergyResult::torques

Lab-frame rotational gradient dE/dψ on each molecule.

double occ::mults::CrystalEnergyResult::total_energy = 0.0

Total energy (kJ/mol)

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