votca::xtp::ChargeResponseFit::Result Struct Reference

#include <chargeresponsefit.h>

Collaboration diagram for votca::xtp::ChargeResponseFit::Result:

Public Attributes
Eigen::MatrixXd	pi
double	pi_asymmetry = 0.0
Eigen::VectorXd	pi_eigenvalues
Eigen::Matrix3d	alpha
Eigen::Matrix3d	alpha_ct
Eigen::Matrix3d	alpha_res
Eigen::VectorXd	res_weights
std::vector< Eigen::Matrix3d >	alpha_res_atoms
std::vector< Eigen::Matrix3d >	alpha_atoms

Detailed Description

Definition at line 64 of file chargeresponsefit.h.

Member Data Documentation

alpha

Eigen::Matrix3d votca::xtp::ChargeResponseFit::Result::alpha

Definition at line 68 of file chargeresponsefit.h.

alpha_atoms

std::vector<Eigen::Matrix3d> votca::xtp::ChargeResponseFit::Result::alpha_atoms

Definition at line 73 of file chargeresponsefit.h.

alpha_ct

Eigen::Matrix3d votca::xtp::ChargeResponseFit::Result::alpha_ct

Definition at line 69 of file chargeresponsefit.h.

alpha_res

Eigen::Matrix3d votca::xtp::ChargeResponseFit::Result::alpha_res

Definition at line 70 of file chargeresponsefit.h.

alpha_res_atoms

std::vector<Eigen::Matrix3d> votca::xtp::ChargeResponseFit::Result::alpha_res_atoms

Definition at line 72 of file chargeresponsefit.h.

pi

Eigen::MatrixXd votca::xtp::ChargeResponseFit::Result::pi

Definition at line 65 of file chargeresponsefit.h.

pi_asymmetry

double votca::xtp::ChargeResponseFit::Result::pi_asymmetry = 0.0

Definition at line 66 of file chargeresponsefit.h.

pi_eigenvalues

Eigen::VectorXd votca::xtp::ChargeResponseFit::Result::pi_eigenvalues

Definition at line 67 of file chargeresponsefit.h.

res_weights

Eigen::VectorXd votca::xtp::ChargeResponseFit::Result::res_weights

Definition at line 71 of file chargeresponsefit.h.

---

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

• xtp/include/votca/xtp/chargeresponsefit.h