occ::density Namespace Reference

functionality related to evaluation of electron density More...

Functions
constexpr int	num_components (int deriv_order)
template<size_t max_derivative, SpinorbitalKind spinorbital_kind = SpinorbitalKind::Restricted>
void	evaluate_density (MatConstRef D, const occ::gto::GTOValues &gto_values, MatRef rho)
template<>
void	evaluate_density< 0, SpinorbitalKind::Restricted > (MatConstRef D, const occ::gto::GTOValues &gto_values, MatRef rho)
template<>
void	evaluate_density< 1, SpinorbitalKind::Restricted > (MatConstRef D, const occ::gto::GTOValues &gto_values, MatRef rho)
template<>
void	evaluate_density< 2, SpinorbitalKind::Restricted > (MatConstRef D, const occ::gto::GTOValues &gto_values, MatRef rho)
template<>
void	evaluate_density< 0, SpinorbitalKind::Unrestricted > (MatConstRef D, const occ::gto::GTOValues &gto_values, MatRef rho)
template<>
void	evaluate_density< 1, SpinorbitalKind::Unrestricted > (MatConstRef D, const occ::gto::GTOValues &gto_values, MatRef rho)
template<>
void	evaluate_density< 2, SpinorbitalKind::Unrestricted > (MatConstRef D, const occ::gto::GTOValues &gto_values, MatRef rho)
Mat	evaluate_orbitals_on_grid (const occ::gto::AOBasis &basis, MatConstRef C, const occ::Mat3N &points)
	Signed orbital amplitudes psi_i(r) = sum_mu C(mu, i) phi_mu(r) for each column of C, returned as an (npoints x ncols) matrix.
template<size_t max_derivative, SpinorbitalKind spinorbital_kind = SpinorbitalKind::Restricted>
Mat	evaluate_density (const Mat &D, const occ::gto::GTOValues &gto_values)
template<size_t max_derivative, SpinorbitalKind spinorbital_kind = SpinorbitalKind::Restricted>
Mat	evaluate_density_on_grid (const qm::AOBasis &basis, const Mat &D, const occ::Mat &grid_pts)
template<size_t max_derivative>
Mat	evaluate_density_on_grid (const qm::Wavefunction &wfn, const occ::Mat &grid_pts)
Mat	evaluate_density_on_grid (const qm::Wavefunction &wfn, const occ::Mat &grid_points, int derivatives=0)

Detailed Description

functionality related to evaluation of electron density

part of the occ::gto module

Function Documentation

evaluate_density() [1/2]

template<size_t max_derivative, SpinorbitalKind spinorbital_kind = SpinorbitalKind::Restricted>

Mat occ::density::evaluate_density	(	const Mat &	D,
		const occ::gto::GTOValues &	gto_values
	)

evaluate_density() [2/2]

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
	)

evaluate_density< 0, SpinorbitalKind::Restricted >()

template<>

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

evaluate_density< 0, SpinorbitalKind::Unrestricted >()

template<>

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

evaluate_density< 1, SpinorbitalKind::Restricted >()

template<>

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

evaluate_density< 1, SpinorbitalKind::Unrestricted >()

template<>

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

evaluate_density< 2, SpinorbitalKind::Restricted >()

template<>

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

evaluate_density< 2, SpinorbitalKind::Unrestricted >()

template<>

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

evaluate_density_on_grid() [1/3]

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
	)

evaluate_density_on_grid() [2/3]

Mat occ::density::evaluate_density_on_grid ( const qm::Wavefunction &  wfn, const occ::Mat &  grid_points, int  derivatives = 0  )

inline

evaluate_density_on_grid() [3/3]

template<size_t max_derivative>

Mat occ::density::evaluate_density_on_grid	(	const qm::Wavefunction &	wfn,
		const occ::Mat &	grid_pts
	)

evaluate_orbitals_on_grid()

Mat occ::density::evaluate_orbitals_on_grid	(	const occ::gto::AOBasis &	basis,
		MatConstRef	C,
		const occ::Mat3N &	points
	)

Signed orbital amplitudes psi_i(r) = sum_mu C(mu, i) phi_mu(r) for each column of C, returned as an (npoints x ncols) matrix.

Uses the same AO values as the density evaluation, so the occupation weighted sum of psi_i^2 reproduces evaluate_density. Points are processed in parallel blocks, so memory stays bounded for large grids.

num_components()

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

constexpr