#include <hirshfeldpartition.h>

Public Attributes
Eigen::MatrixXd	weight_matrix
double	target_population
double	lambda = 0.0
double	spin_alpha_coefficient = 1.0
double	spin_beta_coefficient = 1.0

Detailed Description

One CDFT constraint. The potential added to the alpha (beta) Fock matrix is lambda * spin_alpha_coefficient (spin_beta_coefficient)

weight_matrix.

A charge constraint, Tr[(P_alpha + P_beta) * W], uses +1/+1 (the only kind implemented). A spin constraint, Tr[(P_alpha - P_beta) * W], would use +1/-1 without changes to the Fock-matrix assembly.

Definition at line 185 of file hirshfeldpartition.h.

Member Data Documentation

◆ lambda

double votca::xtp::HirshfeldPartition::Constraint::lambda = 0.0

Definition at line 188 of file hirshfeldpartition.h.

◆ spin_alpha_coefficient

double votca::xtp::HirshfeldPartition::Constraint::spin_alpha_coefficient = 1.0

Definition at line 189 of file hirshfeldpartition.h.

◆ spin_beta_coefficient

double votca::xtp::HirshfeldPartition::Constraint::spin_beta_coefficient = 1.0

Definition at line 190 of file hirshfeldpartition.h.

◆ target_population

double votca::xtp::HirshfeldPartition::Constraint::target_population

Definition at line 187 of file hirshfeldpartition.h.

◆ weight_matrix

Eigen::MatrixXd votca::xtp::HirshfeldPartition::Constraint::weight_matrix

Definition at line 186 of file hirshfeldpartition.h.

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

xtp/include/votca/xtp/hirshfeldpartition.h