Reference (monomer-frame) DMA data for one symmetry-unique molecule. More...

#include <dma_energy_model.h>

Collaboration diagram for occ::mults::DMAMonomer:

Static Public Member Functions
static DMAMonomer	from_wavefunction (const occ::qm::Wavefunction &wfn, const occ::dma::DMASettings &settings={})
	Run DMA on a converged monomer wavefunction and package the reference-frame sites.

Public Attributes
occ::qm::Wavefunction	wfn

MoleculeMultipoles	reference
	reference-frame DMA sites (Bohr)

Detailed Description

Reference (monomer-frame) DMA data for one symmetry-unique molecule.

The wavefunction is retained only to recover the symmetry operation mapping the reference onto each crystal image.

Member Function Documentation

static DMAMonomer occ::mults::DMAMonomer::from_wavefunction	(	const occ::qm::Wavefunction &	wfn,
		const occ::dma::DMASettings &	settings = `{}`
	)

static

Run DMA on a converged monomer wavefunction and package the reference-frame sites.

MoleculeMultipoles occ::mults::DMAMonomer::reference

reference-frame DMA sites (Bohr)

occ::qm::Wavefunction occ::mults::DMAMonomer::wfn

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