occ::dma::LinearMultipoleCalculator Class Reference

Calculator for distributed multipole analysis of linear molecules. More...

#include <linear_multipole_calculator.h>

Public Member Functions
	LinearMultipoleCalculator (const occ::qm::Wavefunction &wfn, const LinearDMASettings &settings=LinearDMASettings{})
	Constructor for linear multipole calculator.
std::vector< Mult >	calculate ()
	Calculate all multipole moments for the linear molecule.

Detailed Description

Calculator for distributed multipole analysis of linear molecules.

This class encapsulates the functionality of the dmaql0 function, providing a cleaner interface for calculating multipole moments for linear molecules where only Qlm with m=0 are non-zero.

Constructor & Destructor Documentation

LinearMultipoleCalculator()

occ::dma::LinearMultipoleCalculator::LinearMultipoleCalculator	(	const occ::qm::Wavefunction &	wfn,
		const LinearDMASettings &	settings = LinearDMASettings{}
	)

Constructor for linear multipole calculator.

Parameters

wfn	Wavefunction containing basis set and density matrix
settings	Settings for the DMA calculation

Member Function Documentation

calculate()

std::vector< Mult > occ::dma::LinearMultipoleCalculator::calculate

(

)

Calculate all multipole moments for the linear molecule.

Returns

std::vector<Mult> Multipole moments for each site

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

• /home/runner/work/occ/occ/include/occ/dma/linear_multipole_calculator.h