ergo
atom_box_struct Struct Reference

Public Attributes

box_struct_basic basicBox
ergo_real centerOfChargeCoords [3]
multipole_struct_large multipole
ergo_real * multipole_moment_derivatives
ergo_real * derivatives_wrt_multipole_moments

Member Data Documentation

◆ basicBox

box_struct_basic atom_box_struct::basicBox

Referenced by compute_V_and_gradient_linear(), create_nuclei_mm_tree(), do_interaction_recursive(), do_interaction_recursive_2(), and get_nucl_repulsion_energy_using_multipoles().

◆ centerOfChargeCoords

ergo_real atom_box_struct::centerOfChargeCoords[3]

Referenced by create_nuclei_mm_tree().

◆ derivatives_wrt_multipole_moments

ergo_real* atom_box_struct::derivatives_wrt_multipole_moments

Referenced by compute_V_and_gradient_linear(), create_nuclei_mm_tree(), and do_interaction_recursive().

◆ multipole

multipole_struct_large atom_box_struct::multipole

Referenced by create_nuclei_mm_tree(), do_interaction_recursive(), do_interaction_recursive_2(), and get_nucl_repulsion_energy_using_multipoles().

◆ multipole_moment_derivatives

ergo_real* atom_box_struct::multipole_moment_derivatives

Referenced by compute_V_and_gradient_linear(), and create_nuclei_mm_tree().

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