votca::xtp::ActiveDensityMatrix Class Reference

#include <activedensitymatrix.h>

Collaboration diagram for votca::xtp::ActiveDensityMatrix:

Public Member Functions
	ActiveDensityMatrix (Orbitals &orbitals, std::vector< Index > activeatoms, double threshold=0.4)
std::array< Eigen::MatrixXd, 3 >	activedensitymatrix (const Eigen::MatrixXd &localized_mo_coeff)
std::array< Eigen::MatrixXd, 3 >	compute_Dmat_A ()

Private Attributes
Orbitals &	orbitals_
std::vector< Index >	activeatoms_
double	threshold_

Detailed Description

Definition at line 28 of file activedensitymatrix.h.

Constructor & Destructor Documentation

ActiveDensityMatrix()

votca::xtp::ActiveDensityMatrix::ActiveDensityMatrix ( Orbitals & orbitals, std::vector< Index > activeatoms, double threshold = 0.4 )

inline

Definition at line 30 of file activedensitymatrix.h.

Member Function Documentation

activedensitymatrix()

std::array< Eigen::MatrixXd, 3 > votca::xtp::ActiveDensityMatrix::activedensitymatrix

(

const Eigen::MatrixXd &

localized_mo_coeff

)

Definition at line 44 of file activedensitymatrix.cc.

compute_Dmat_A()

std::array< Eigen::MatrixXd, 3 > votca::xtp::ActiveDensityMatrix::compute_Dmat_A

(

)

Definition at line 39 of file activedensitymatrix.cc.

Member Data Documentation

activeatoms_

std::vector<Index> votca::xtp::ActiveDensityMatrix::activeatoms_

private

Definition at line 41 of file activedensitymatrix.h.

orbitals_

Orbitals& votca::xtp::ActiveDensityMatrix::orbitals_

private

Definition at line 40 of file activedensitymatrix.h.

threshold_

double votca::xtp::ActiveDensityMatrix::threshold_

private

Definition at line 42 of file activedensitymatrix.h.

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

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