integral_matrix_wrappers.h File Reference

#include "basisinfo.h"
#include "matrix_typedefs.h"
#include "integrals_2el.h"

Go to the source code of this file.

Functions
int	compute_V_sparse (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, symmMatrix &V, std::vector< int > const &permutationHML)
int	compute_overlap_matrix_sparse (const BasisInfoStruct &basisInfo, symmMatrix &S_symm, std::vector< int > const &permutationHML)
int	compute_operator_matrix_sparse_symm (const BasisInfoStruct &basisInfo, int pow_x, int pow_y, int pow_z, symmMatrix &A_symm, std::vector< int > const &permutationHML)
int	compute_J_by_boxes_sparse (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, symmMatrix &J, const symmMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML)
int	compute_K_by_boxes_sparse (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, symmMatrix &K, symmMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML)
	Returns the exchange matrix multiplied by 0.5.
int	compute_K_by_boxes_sparse_nosymm (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, normalMatrix &K, normalMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML)

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Function Documentation

int compute_J_by_boxes_sparse	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo &	integralInfo,
		const JK::Params &	J_K_params,
		symmMatrix &	J,
		const symmMatrix &	densityMatrix_sparse,
		std::vector< int > const &	permutationHML
	)

int compute_K_by_boxes_sparse	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo &	integralInfo,
		const JK::ExchWeights &	CAM_params,
		const JK::Params &	J_K_params,
		symmMatrix &	K,
		symmMatrix &	densityMatrix_sparse,
		std::vector< int > const &	permutationHML,
		std::vector< int > const &	inversePermutationHML
	)

Returns the exchange matrix multiplied by 0.5.

To get the correct value multiply K by 2.

int compute_K_by_boxes_sparse_nosymm	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo &	integralInfo,
		const JK::ExchWeights &	CAM_params,
		const JK::Params &	J_K_params,
		normalMatrix &	K,
		normalMatrix &	densityMatrix_sparse,
		std::vector< int > const &	permutationHML,
		std::vector< int > const &	inversePermutationHML
	)

int compute_operator_matrix_sparse_symm	(	const BasisInfoStruct &	basisInfo,
		int	pow_x,
		int	pow_y,
		int	pow_z,
		symmMatrix &	A_symm,
		std::vector< int > const &	permutationHML
	)

int compute_overlap_matrix_sparse	(	const BasisInfoStruct &	basisInfo,
		symmMatrix &	S_symm,
		std::vector< int > const &	permutationHML
	)

int compute_V_sparse	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo &	integralInfo,
		const Molecule &	molecule,
		ergo_real	threshold,
		ergo_real	boxSize,
		symmMatrix &	V,
		std::vector< int > const &	permutationHML
	)

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