votca::xtp::AOShell::AOValuesHessian Struct Reference

#include <aoshell.h>

Collaboration diagram for votca::xtp::AOShell::AOValuesHessian:

Public Member Functions
	AOValuesHessian (Index size)

Public Attributes
Eigen::VectorXd	values
Eigen::MatrixX3d	derivatives
std::vector< Eigen::Matrix3d >	hessians

Detailed Description

Definition at line 161 of file aoshell.h.

Constructor & Destructor Documentation

AOValuesHessian()

votca::xtp::AOShell::AOValuesHessian::AOValuesHessian ( Index size )

inline

Definition at line 162 of file aoshell.h.

Member Data Documentation

derivatives

Eigen::MatrixX3d votca::xtp::AOShell::AOValuesHessian::derivatives

Definition at line 168 of file aoshell.h.

hessians

std::vector<Eigen::Matrix3d> votca::xtp::AOShell::AOValuesHessian::hessians

Definition at line 169 of file aoshell.h.

values

Eigen::VectorXd votca::xtp::AOShell::AOValuesHessian::values

Definition at line 167 of file aoshell.h.

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

• xtp/include/votca/xtp/aoshell.h