votca::xtp::OrbReorder Class Reference

#include <orbreorder.h>

Collaboration diagram for votca::xtp::OrbReorder:

Public Member Functions
	OrbReorder (std::array< Index, 49 > reorder, std::array< Index, 49 > multipliers, bool reverse=false)
	~OrbReorder ()=default
void	reorderOrbitals (Eigen::MatrixXd &moCoefficients, const AOBasis &basis)
void	reorderOperator (Eigen::MatrixXd &Matrixoperator, const AOBasis &basis)

Private Types
using	OrbTranspositions = std::array<std::vector<Transposition>, 7>

Private Member Functions
std::vector< Transposition >	computeTranspositions (std::vector< Index > vStart, std::vector< Index > vTarget) const
std::vector< Index >	copySegment (const std::array< Index, 49 > &input, Index start, Index size) const

Private Attributes
std::array< Index, 49 >	multipliers_
std::array< Index, 49 >	reorder_
std::array< Index, 49 >	votcaOrder_
OrbTranspositions	transpositions_
bool	reverse_

Detailed Description

Definition at line 36 of file orbreorder.h.

Member Typedef Documentation

OrbTranspositions

using votca::xtp::OrbReorder::OrbTranspositions = std::array<std::vector<Transposition>, 7>

private

Definition at line 49 of file orbreorder.h.

Constructor & Destructor Documentation

OrbReorder()

votca::xtp::OrbReorder::OrbReorder	(	std::array< Index, 49 >	reorder,
		std::array< Index, 49 >	multipliers,
		bool	reverse = false )

Definition at line 53 of file orbreorder.cc.

~OrbReorder()

votca::xtp::OrbReorder::~OrbReorder ( )

default

Member Function Documentation

computeTranspositions()

std::vector< Transposition > votca::xtp::OrbReorder::computeTranspositions ( std::vector< Index > vStart, std::vector< Index > vTarget ) const

private

Definition at line 27 of file orbreorder.cc.

copySegment()

std::vector< Index > votca::xtp::OrbReorder::copySegment ( const std::array< Index, 49 > & input, Index start, Index size ) const

private

Definition at line 47 of file orbreorder.cc.

reorderOperator()

void votca::xtp::OrbReorder::reorderOperator	(	Eigen::MatrixXd &	Matrixoperator,
		const AOBasis &	basis )

Definition at line 110 of file orbreorder.cc.

reorderOrbitals()

void votca::xtp::OrbReorder::reorderOrbitals	(	Eigen::MatrixXd &	moCoefficients,
		const AOBasis &	basis )

Definition at line 74 of file orbreorder.cc.

Member Data Documentation

multipliers_

std::array<Index, 49> votca::xtp::OrbReorder::multipliers_

private

Definition at line 50 of file orbreorder.h.

reorder_

std::array<Index, 49> votca::xtp::OrbReorder::reorder_

private

Definition at line 51 of file orbreorder.h.

reverse_

bool votca::xtp::OrbReorder::reverse_

private

Definition at line 71 of file orbreorder.h.

transpositions_

OrbTranspositions votca::xtp::OrbReorder::transpositions_

private

Definition at line 65 of file orbreorder.h.

votcaOrder_

std::array<Index, 49> votca::xtp::OrbReorder::votcaOrder_

private

Initial value:

={{
            0, 
            -1,0,1, 
            -2,-1,0,1,2, 
            -3,-2,-1,0,1,2,3, 
            -4,-3,-2,-1,0,1,2,3,4, 
            -5,-4,-3,-2,-1,0,1,2,3,4,5, 
            -6,-5,-4,-3,-2,-1,0,1,2,3,4,5,6 
}}

Definition at line 54 of file orbreorder.h.

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

• xtp/include/votca/xtp/orbreorder.h
• xtp/src/libxtp/orbreorder.cc