operator_matrix.h File Reference

#include "integral_info.h"
#include "basisinfo.h"

Go to the source code of this file.

Functions
int	compute_overlap_matrix (const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, ergo_real *result)
int	compute_operator_matrix_full (const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, int pow_x, int pow_y, int pow_z, ergo_real *result)
int	compute_operator_matrix_sparse (const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, int pow_x, int pow_y, int pow_z, int n_A, int n_B, std::vector< int > &nvaluesList, std::vector< std::vector< int > > &colindList, std::vector< std::vector< ergo_real > > &valuesList)
	computes the matrix of a dipole/quadrupole/etc operator.

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Function Documentation

int compute_operator_matrix_full	(	const BasisInfoStruct &	basisInfoA,
		const BasisInfoStruct &	basisInfoB,
		int	pow_x,
		int	pow_y,
		int	pow_z,
		ergo_real *	result
	)

int compute_operator_matrix_sparse	(	const BasisInfoStruct &	basisInfoA,
		const BasisInfoStruct &	basisInfoB,
		int	pow_x,
		int	pow_y,
		int	pow_z,
		int	n_A,
		int	n_B,
		std::vector< int > &	nvaluesList,
		std::vector< std::vector< int > > &	colindList,
		std::vector< std::vector< ergo_real > > &	valuesList
	)

computes the matrix of a dipole/quadrupole/etc operator.

The columns and rows enumerate

Parameters:

	basisInfoA	and
	basisInfoB	respectively. The operator is in the form: X = (x^pow_x*y^pow_y*z^pow_z). The resulting matrix (possibly rectangular) is returned in nvaluesList, colindList, valuesList. Overlap matrix is associated with triple (0,0,0), X component of the dipole moment with (1,0,0), etc. The parameters
	pow_x@param	pow_y
	pow_z	determine the operator. The parameters
	n_A@param	n_B give the number of basis functions in each of the two basis sets. The result is stored using the lists
	nvaluesList@param	colindList
	valuesList	each having length n_A.

int compute_overlap_matrix	(	const BasisInfoStruct &	basisInfoA,
		const BasisInfoStruct &	basisInfoB,
		ergo_real *	result
	)

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