votca::xtp::ConvergenceAcc::SpinDensity Struct Reference

Spin-resolved density matrices returned for open-shell SCF updates. More...

#include <convergenceacc.h>

Public Member Functions
Eigen::MatrixXd	total () const
	Return the total density P = P^alpha + P^beta.
Eigen::MatrixXd	spin () const
	Return the spin density P^alpha - P^beta.

Public Attributes
Eigen::MatrixXd	alpha
Eigen::MatrixXd	beta

Detailed Description

Spin-resolved density matrices returned for open-shell SCF updates.

Definition at line 92 of file convergenceacc.h.

Member Function Documentation

spin()

Eigen::MatrixXd votca::xtp::ConvergenceAcc::SpinDensity::spin ( ) const

inline

Return the spin density P^alpha - P^beta.

Definition at line 100 of file convergenceacc.h.

total()

Eigen::MatrixXd votca::xtp::ConvergenceAcc::SpinDensity::total ( ) const

inline

Return the total density P = P^alpha + P^beta.

Definition at line 97 of file convergenceacc.h.

Member Data Documentation

alpha

Eigen::MatrixXd votca::xtp::ConvergenceAcc::SpinDensity::alpha

Definition at line 93 of file convergenceacc.h.

beta

Eigen::MatrixXd votca::xtp::ConvergenceAcc::SpinDensity::beta

Definition at line 94 of file convergenceacc.h.

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

• xtp/include/votca/xtp/convergenceacc.h