atom_box_struct Struct Reference

List of all members.

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

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Member Data Documentation

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().

ergo_real atom_box_struct::centerOfChargeCoords[3]

Referenced by create_nuclei_mm_tree().

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_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().

ergo_real* atom_box_struct::multipole_moment_derivatives

Referenced by compute_V_and_gradient_linear(), and create_nuclei_mm_tree().

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

• source/integrals/integrals_1el_potential.cc