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occ::dma::MultipoleCalculator Class Reference

Main calculator for multipole moments. More...

#include <multipole_calculator.h>

Public Member Functions

 MultipoleCalculator (const qm::AOBasis &basis, const qm::MolecularOrbitals &mo, const DMASites &sites, const DMASettings &settings)
 
std::vector< Multcalculate ()
 Calculate all multipole moments.
 

Detailed Description

Main calculator for multipole moments.

Constructor & Destructor Documentation

◆ MultipoleCalculator()

occ::dma::MultipoleCalculator::MultipoleCalculator ( const qm::AOBasis basis,
const qm::MolecularOrbitals mo,
const DMASites sites,
const DMASettings settings 
)

Member Function Documentation

◆ calculate()

std::vector< Mult > occ::dma::MultipoleCalculator::calculate ( )

Calculate all multipole moments.


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