occ
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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< Mult > | calculate () |
Calculate all multipole moments. | |
Main calculator for multipole moments.
occ::dma::MultipoleCalculator::MultipoleCalculator | ( | const qm::AOBasis & | basis, |
const qm::MolecularOrbitals & | mo, | ||
const DMASites & | sites, | ||
const DMASettings & | settings | ||
) |
std::vector< Mult > occ::dma::MultipoleCalculator::calculate | ( | ) |
Calculate all multipole moments.