Result from crystal energy evaluation with Hessian. More...

#include <crystal_energy.h>

Inheritance diagram for occ::mults::CrystalEnergyResultWithHessian:

Collaboration diagram for occ::mults::CrystalEnergyResultWithHessian:

Public Member Functions
Mat	pack_hessian (bool fix_first_translation, bool fix_first_rotation) const
	Pack Hessian with only the optimizable DOF (excluding fixed molecule translations/rotations)

Public Member Functions inherited from occ::mults::CrystalEnergyResult
Vec	pack_gradient () const
	Pack into single gradient vector (6 components per molecule).

Public Attributes
Mat	hessian
	Full Hessian matrix (6N x 6N for N molecules) Layout: [x1, y1, z1, θx1, θy1, θz1, x2, ...].

bool	exact_for_model = false
	True only when the Hessian matches the full current energy model.

bool	includes_ewald_terms = false
	True when Ewald second-derivative terms are included.

Mat6	strain_hessian = Mat6::Zero()
	Clamped affine cell-strain Hessian d^2E/dE_i dE_j (Voigt, kJ/mol per unit cell).

Mat	strain_state_hessian
	Strain-state coupling d^2E/dE_i dq_j (6 x 6N, kJ/mol).

Public Attributes inherited from occ::mults::CrystalEnergyResult
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 with Hessian.

Member Function Documentation

Mat occ::mults::CrystalEnergyResultWithHessian::pack_hessian	(	bool	fix_first_translation,
		bool	fix_first_rotation
	)		const

Pack Hessian with only the optimizable DOF (excluding fixed molecule translations/rotations)

bool occ::mults::CrystalEnergyResultWithHessian::exact_for_model = false

True only when the Hessian matches the full current energy model.

Mat occ::mults::CrystalEnergyResultWithHessian::hessian

Full Hessian matrix (6N x 6N for N molecules) Layout: [x1, y1, z1, θx1, θy1, θz1, x2, ...].

bool occ::mults::CrystalEnergyResultWithHessian::includes_ewald_terms = false

True when Ewald second-derivative terms are included.

Mat6 occ::mults::CrystalEnergyResultWithHessian::strain_hessian = Mat6::Zero()

Clamped affine cell-strain Hessian d^2E/dE_i dE_j (Voigt, kJ/mol per unit cell).

Mat occ::mults::CrystalEnergyResultWithHessian::strain_state_hessian

Strain-state coupling d^2E/dE_i dq_j (6 x 6N, kJ/mol).

q layout matches hessian: [x1,y1,z1,θx1,θy1,θz1,...].

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