madness::population::SpinPopulation Struct Reference

electrons per atom from one spin's occupied orbitals, with the scheme's diagnostics More...

#include <population.h>

Collaboration diagram for madness::population::SpinPopulation:

Public Attributes
Tensor< double >	completeness
	mulliken/lowdin: c_i = X_i^T S^-1 X_i, the share of phi_i inside the basis
Tensor< double >	electrons
	electrons on each atom
double	max_norm_error = 0.0
	iao: max_i |sum_rho Q_rho,i^2 - 1|, zero when phi lies in the IAO span
double	min_w_eigenvalue = 0.0
	smallest eigenvalue of W = X^T S^-1 X (all schemes)
double	spilling = 0.0
	mulliken/lowdin: 1 - sum_i n_i c_i / sum_i n_i (Sanchez-Portal et al. 1995)

Detailed Description

electrons per atom from one spin's occupied orbitals, with the scheme's diagnostics

Member Data Documentation

completeness

Tensor<double> madness::population::SpinPopulation::completeness

mulliken/lowdin: c_i = X_i^T S^-1 X_i, the share of phi_i inside the basis

Referenced by madness::population::projection_population(), and madness::population::AtomicPopulations::to_json().

electrons

Tensor<double> madness::population::SpinPopulation::electrons

electrons on each atom

Referenced by madness::population::atomic_populations(), madness::population::iao_population(), madness::population::projection_population(), madness::population::PopulationAnalysis::run(), and madness::population::AtomicPopulations::to_json().

max_norm_error

double madness::population::SpinPopulation::max_norm_error = 0.0

iao: max_i |sum_rho Q_rho,i^2 - 1|, zero when phi lies in the IAO span

Referenced by madness::population::iao_population(), madness::population::AtomicPopulations::print(), and madness::population::AtomicPopulations::to_json().

min_w_eigenvalue

double madness::population::SpinPopulation::min_w_eigenvalue = 0.0

smallest eigenvalue of W = X^T S^-1 X (all schemes)

Referenced by madness::population::iao_population(), madness::population::AtomicPopulations::print(), madness::population::projection_population(), and madness::population::AtomicPopulations::to_json().

spilling

double madness::population::SpinPopulation::spilling = 0.0

mulliken/lowdin: 1 - sum_i n_i c_i / sum_i n_i (Sanchez-Portal et al. 1995)

Referenced by madness::population::AtomicPopulations::print(), madness::population::projection_population(), and madness::population::AtomicPopulations::to_json().

---

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

• population.h