#include <occ/core/linear_algebra.h>
#include <occ/gto/gto.h>
#include <occ/qm/spinorbital.h>
#include <occ/qm/wavefunction.h>

Include dependency graph for density.h:

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Namespaces
namespace	occ

namespace	occ::density
	functionality related to evaluation of electron density

Functions
constexpr int	occ::density::num_components (int deriv_order)

template<size_t max_derivative, SpinorbitalKind spinorbital_kind = SpinorbitalKind::Restricted>
void	occ::density::evaluate_density (MatConstRef D, const occ::gto::GTOValues &gto_values, MatRef rho)

template<>
void	occ::density::evaluate_density< 0, SpinorbitalKind::Restricted > (MatConstRef D, const occ::gto::GTOValues &gto_values, MatRef rho)

template<>
void	occ::density::evaluate_density< 1, SpinorbitalKind::Restricted > (MatConstRef D, const occ::gto::GTOValues &gto_values, MatRef rho)

template<>
void	occ::density::evaluate_density< 2, SpinorbitalKind::Restricted > (MatConstRef D, const occ::gto::GTOValues &gto_values, MatRef rho)

template<>
void	occ::density::evaluate_density< 0, SpinorbitalKind::Unrestricted > (MatConstRef D, const occ::gto::GTOValues &gto_values, MatRef rho)

template<>
void	occ::density::evaluate_density< 1, SpinorbitalKind::Unrestricted > (MatConstRef D, const occ::gto::GTOValues &gto_values, MatRef rho)

template<>
void	occ::density::evaluate_density< 2, SpinorbitalKind::Unrestricted > (MatConstRef D, const occ::gto::GTOValues &gto_values, MatRef rho)

template<size_t max_derivative, SpinorbitalKind spinorbital_kind = SpinorbitalKind::Restricted>
Mat	occ::density::evaluate_density (const Mat &D, const occ::gto::GTOValues &gto_values)

template<size_t max_derivative, SpinorbitalKind spinorbital_kind = SpinorbitalKind::Restricted>
Mat	occ::density::evaluate_density_on_grid (const qm::AOBasis &basis, const Mat &D, const occ::Mat &grid_pts)

template<size_t max_derivative>
Mat	occ::density::evaluate_density_on_grid (const qm::Wavefunction &wfn, const occ::Mat &grid_pts)

Namespaces

Functions