occ::mults::EwaldResultWithHessian Struct Reference

Ewald correction with analytical site-position Hessian. More...

#include <ewald_sum.h>

Inheritance diagram for occ::mults::EwaldResultWithHessian:

Collaboration diagram for occ::mults::EwaldResultWithHessian:

Public Attributes
Mat	site_hessian
	d^2E / dx_i dx_j in Cartesian site layout [x1,y1,z1,x2,...] Units: kJ/mol/Angstrom^2.
Public Attributes inherited from occ::mults::EwaldResult
double	energy = 0.0
	Energy correction (kJ/mol)
std::vector< Vec3 >	site_forces
	Force correction per site (kJ/mol/Ang)
Mat	site_dipole_gradients
	Gradient of Ewald energy w.r.t.

Detailed Description

Ewald correction with analytical site-position Hessian.

site_hessian layout is Cartesian-by-site: [x1,y1,z1, x2,y2,z2, ...] in kJ/mol/Angstrom^2.

Member Data Documentation

site_hessian

Mat occ::mults::EwaldResultWithHessian::site_hessian

d^2E / dx_i dx_j in Cartesian site layout [x1,y1,z1,x2,...] Units: kJ/mol/Angstrom^2.

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

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