occ::ints::EcpEvaluator Class Reference

#include <ecp.h>

Classes
struct	Settings
struct	Variant
	One variant of the integral: shells with angular momenta la' = la + dla, lb' = lb + dlb and primitive coefficients scaled by alpha^ka, beta^kb. More...

Public Member Functions
	EcpEvaluator (std::vector< EcpBasisShell > shells, std::vector< EcpCentre > centres, int max_deriv=2)
	EcpEvaluator (const occ::gto::AOBasis &basis, int max_deriv=2)
	~EcpEvaluator ()
	EcpEvaluator (EcpEvaluator &&) noexcept
EcpEvaluator &	operator= (EcpEvaluator &&) noexcept
const std::vector< EcpCentre > &	centres () const
const std::vector< EcpBasisShell > &	shells () const
int	max_basis_l () const
int	max_deriv () const
Settings &	settings ()
const Settings &	settings () const
std::shared_ptr< const CentreData >	prepare (int centre, int deriv) const
std::shared_ptr< Workspace >	make_workspace () const
bool	significant (const CentreData &, int sa, int sb) const
	Can the pair (sa, sb) see the centre at all?
void	compute (const CentreData &, int sa, int sb, Workspace &, Eigen::Ref< MatRM > out) const
	V block, row-major ncart(la) x ncart(lb).
void	compute_first_derivatives (const CentreData &, int sa, int sb, bool want_a, bool want_b, Workspace &, std::array< MatRM, 6 > &out) const
	First derivatives with respect to the basis centres, C held fixed.
void	compute_second_derivatives (const CentreData &, int sa, int sb, bool want_aa, bool want_ab, bool want_bb, Workspace &, std::array< MatRM, 6 > &aa, std::array< MatRM, 9 > &ab, std::array< MatRM, 6 > &bb) const
	Second derivatives with respect to the basis centres, C held fixed.
MatRM	shell_pair (int centre, int sa, int sb) const
	Convenience wrappers (prepare + workspace per call): for tests.
std::array< MatRM, 9 >	shell_pair_first_derivatives (int centre, int sa, int sb) const
	Layout [Ax,Ay,Az,Bx,By,Bz,Cx,Cy,Cz], with the C blocks from translational invariance.
void	shell_pair_second_derivatives (int centre, int sa, int sb, std::array< MatRM, 6 > &aa, std::array< MatRM, 9 > &ab, std::array< MatRM, 6 > &bb) const
	AA (6), AB (9), BB (6).
void	compute_variants (const CentreData &, int sa, int sb, const std::vector< Variant > &variants, Workspace &, std::vector< MatRM > &out) const

Constructor & Destructor Documentation

EcpEvaluator() [1/3]

occ::ints::EcpEvaluator::EcpEvaluator	(	std::vector< EcpBasisShell >	shells,
		std::vector< EcpCentre >	centres,
		int	max_deriv = 2 )

EcpEvaluator() [2/3]

occ::ints::EcpEvaluator::EcpEvaluator ( const occ::gto::AOBasis & basis, int max_deriv = 2 )

explicit

~EcpEvaluator()

occ::ints::EcpEvaluator::~EcpEvaluator

(

)

EcpEvaluator() [3/3]

occ::ints::EcpEvaluator::EcpEvaluator ( EcpEvaluator && )

noexcept

Member Function Documentation

centres()

const std::vector< EcpCentre > & occ::ints::EcpEvaluator::centres ( ) const

inline

compute()

void occ::ints::EcpEvaluator::compute	(	const CentreData &	,
		int	sa,
		int	sb,
		Workspace &	,
		Eigen::Ref< MatRM >	out ) const

V block, row-major ncart(la) x ncart(lb).

compute_first_derivatives()

void occ::ints::EcpEvaluator::compute_first_derivatives	(	const CentreData &	,
		int	sa,
		int	sb,
		bool	want_a,
		bool	want_b,
		Workspace &	,
		std::array< MatRM, 6 > &	out ) const

First derivatives with respect to the basis centres, C held fixed.

out[0..2] = d/dA_{x,y,z}, out[3..5] = d/dB_{x,y,z}; each block row-major ncart(la) x ncart(lb). Blocks not requested are left untouched.

compute_second_derivatives()

void occ::ints::EcpEvaluator::compute_second_derivatives	(	const CentreData &	,
		int	sa,
		int	sb,
		bool	want_aa,
		bool	want_ab,
		bool	want_bb,
		Workspace &	,
		std::array< MatRM, 6 > &	aa,
		std::array< MatRM, 9 > &	ab,
		std::array< MatRM, 6 > &	bb ) const

Second derivatives with respect to the basis centres, C held fixed.

aa: xx,xy,xz,yy,yz,zz on A; ab: 3*i + j with i on A and j on B; bb: as aa on B. Blocks not requested are left untouched.

compute_variants()

void occ::ints::EcpEvaluator::compute_variants	(	const CentreData &	,
		int	sa,
		int	sb,
		const std::vector< Variant > &	variants,
		Workspace &	,
		std::vector< MatRM > &	out ) const

make_workspace()

std::shared_ptr< Workspace > occ::ints::EcpEvaluator::make_workspace

(

)

const

max_basis_l()

int occ::ints::EcpEvaluator::max_basis_l ( ) const

inline

max_deriv()

int occ::ints::EcpEvaluator::max_deriv ( ) const

inline

operator=()

EcpEvaluator & occ::ints::EcpEvaluator::operator= ( EcpEvaluator && )

noexcept

prepare()

std::shared_ptr< const CentreData > occ::ints::EcpEvaluator::prepare	(	int	centre,
		int	deriv ) const

settings() [1/2]

Settings & occ::ints::EcpEvaluator::settings ( )

inline

settings() [2/2]

const Settings & occ::ints::EcpEvaluator::settings ( ) const

inline

shell_pair()

MatRM occ::ints::EcpEvaluator::shell_pair	(	int	centre,
		int	sa,
		int	sb ) const

Convenience wrappers (prepare + workspace per call): for tests.

shell_pair_first_derivatives()

std::array< MatRM, 9 > occ::ints::EcpEvaluator::shell_pair_first_derivatives	(	int	centre,
		int	sa,
		int	sb ) const

Layout [Ax,Ay,Az,Bx,By,Bz,Cx,Cy,Cz], with the C blocks from translational invariance.

shell_pair_second_derivatives()

void occ::ints::EcpEvaluator::shell_pair_second_derivatives	(	int	centre,
		int	sa,
		int	sb,
		std::array< MatRM, 6 > &	aa,
		std::array< MatRM, 9 > &	ab,
		std::array< MatRM, 6 > &	bb ) const

AA (6), AB (9), BB (6).

shells()

const std::vector< EcpBasisShell > & occ::ints::EcpEvaluator::shells ( ) const

inline

significant()

bool occ::ints::EcpEvaluator::significant	(	const CentreData &	,
		int	sa,
		int	sb ) const

Can the pair (sa, sb) see the centre at all?

Both shells must pass the bound on their reach to C computed in prepare().

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

• /home/runner/work/occ/occ/include/occ/ints/ecp.h