One molecule's oriented (lab-frame) DMA sites, ready for a dimer interaction. More...

#include <dimer_interaction.h>

Public Member Functions
Eigen::Index	size () const
	Number of sites (== columns of `positions`).

bool	is_valid () const
	The parallel arrays must have one entry per site; type_codes is optional but, when present, must also match.

Public Attributes
std::vector< occ::dma::Mult >	multipoles
	one per site

Mat3N	positions
	3 x N, Bohr

std::vector< int >	atomic_numbers
	N, for the exp-6 element lookup.

std::vector< int >	type_codes {}
	Optional NEIGHCRYS short-range type codes (one per site) for the typed exp-6 sets (FIT / W99); empty -> element-based exp-6 lookup.

Detailed Description

One molecule's oriented (lab-frame) DMA sites, ready for a dimer interaction.

positions are in Bohr (atomic units, the DMA-native frame). Each site carries a multipole and an atomic number; the atomic number labels the site for the element-based exp-6 (Buckingham/Williams) lookup. DMA sites usually coincide with atoms, so one site list serves both the electrostatic and the short-range sums.

Member Function Documentation

◆ is_valid()

bool occ::mults::MoleculeMultipoles::is_valid ( ) const

inline

The parallel arrays must have one entry per site; type_codes is optional but, when present, must also match.

◆ size()

Eigen::Index occ::mults::MoleculeMultipoles::size ( ) const

inline

Number of sites (== columns of positions).

Member Data Documentation

◆ atomic_numbers

std::vector<int> occ::mults::MoleculeMultipoles::atomic_numbers

N, for the exp-6 element lookup.

◆ multipoles

std::vector<occ::dma::Mult> occ::mults::MoleculeMultipoles::multipoles

one per site

◆ positions

Mat3N occ::mults::MoleculeMultipoles::positions

3 x N, Bohr

◆ type_codes

std::vector<int> occ::mults::MoleculeMultipoles::type_codes {}

Optional NEIGHCRYS short-range type codes (one per site) for the typed exp-6 sets (FIT / W99); empty -> element-based exp-6 lookup.

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

/home/runner/work/occ/occ/include/occ/mults/dimer_interaction.h

Public Member Functions

Public Attributes