occ::dma::DMACalculator Class Reference

#include <dma.h>

Public Member Functions
	DMACalculator (const qm::Wavefunction &wfn)
void	update_settings (const DMASettings &settings)
const auto &	settings () const
void	set_radius_for_element (int atomic_number, double radius_angs)
void	set_limit_for_element (int atomic_number, int limit)
const auto &	sites () const
DMAResult	compute_multipoles ()
Mult	compute_total_multipoles (const DMAResult &result) const

Constructor & Destructor Documentation

DMACalculator()

occ::dma::DMACalculator::DMACalculator

(

const qm::Wavefunction &

wfn

)

Member Function Documentation

compute_multipoles()

DMAResult occ::dma::DMACalculator::compute_multipoles

(

)

compute_total_multipoles()

Mult occ::dma::DMACalculator::compute_total_multipoles

(

const DMAResult &

result

)

const

set_limit_for_element()

void occ::dma::DMACalculator::set_limit_for_element	(	int	atomic_number,
		int	limit
	)

set_radius_for_element()

void occ::dma::DMACalculator::set_radius_for_element	(	int	atomic_number,
		double	radius_angs
	)

settings()

const auto & occ::dma::DMACalculator::settings ( ) const

inline

sites()

const auto & occ::dma::DMACalculator::sites ( ) const

inline

update_settings()

void occ::dma::DMACalculator::update_settings

(

const DMASettings &

settings

)

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

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