votca::xtp::trah::Subspace Struct Reference

#include <trah.h>

Public Member Functions
void	Clear ()

Public Attributes
Eigen::MatrixXd	B
Eigen::MatrixXd	HB
Eigen::VectorXd	g

Detailed Description

Davidson subspace of a step (orthonormal B, H B) and the gradient it was built for. Passed to Step, it is reused when the gradient is the same, i.e. when a rejected step is repeated with a smaller trust radius from the same orbitals: the new step then needs no Hessian products beyond those still missing for the residual tolerance.

Definition at line 92 of file trah.h.

Member Function Documentation

Clear()

void votca::xtp::trah::Subspace::Clear ( )

inline

Definition at line 96 of file trah.h.

Member Data Documentation

B

Eigen::MatrixXd votca::xtp::trah::Subspace::B

Definition at line 93 of file trah.h.

g

Eigen::VectorXd votca::xtp::trah::Subspace::g

Definition at line 95 of file trah.h.

HB

Eigen::MatrixXd votca::xtp::trah::Subspace::HB

Definition at line 94 of file trah.h.

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

• xtp/include/votca/xtp/trah.h