#include <adiis.h>

Public Member Functions
Eigen::VectorXd	CalcCoeff (const std::vector< Eigen::MatrixXd > &dmathist, const std::vector< Eigen::MatrixXd > &mathist)
Eigen::VectorXd	CalcCoeff (const std::vector< Eigen::MatrixXd > &dmathist_alpha, const std::vector< Eigen::MatrixXd > &dmathist_beta, const std::vector< Eigen::MatrixXd > &mathist_alpha, const std::vector< Eigen::MatrixXd > &mathist_beta)
bool	Info ()
	Report whether the most recent ADIIS optimization converged successfully.

Private Attributes
bool	success = true

Detailed Description

Approximate DIIS extrapolation based on a quadratic SCF energy model.

The optimizer determines non-negative coefficients on the simplex and uses them to build a mixed density or Fock guess that remains stable when plain DIIS is still too aggressive.

Definition at line 41 of file adiis.h.

Member Function Documentation

◆ CalcCoeff() [1/2]

Eigen::VectorXd votca::xtp::ADIIS::CalcCoeff	(	const std::vector< Eigen::MatrixXd > &	dmathist,
		const std::vector< Eigen::MatrixXd > &	mathist )

Compute ADIIS mixing coefficients for a restricted-spin history of density and Fock matrices.

ADIIS implementation.

ADIIS minimizes a quadratic surrogate of the SCF energy over the simplex of mixing coefficients. It is typically more robust than plain DIIS far from convergence and is therefore used as an intermediate accelerator before the switch to standard Pulay extrapolation.

Definition at line 49 of file adiis.cc.

◆ CalcCoeff() [2/2]

Eigen::VectorXd votca::xtp::ADIIS::CalcCoeff	(	const std::vector< Eigen::MatrixXd > &	dmathist_alpha,
		const std::vector< Eigen::MatrixXd > &	dmathist_beta,
		const std::vector< Eigen::MatrixXd > &	mathist_alpha,
		const std::vector< Eigen::MatrixXd > &	mathist_beta )

Compute ADIIS mixing coefficients from separate alpha and beta density and Fock histories.

Definition at line 92 of file adiis.cc.

◆ Info()

bool votca::xtp::ADIIS::Info ( )

inline

Report whether the most recent ADIIS optimization converged successfully.

Definition at line 55 of file adiis.h.

Member Data Documentation

◆ success

bool votca::xtp::ADIIS::success = true

private

Definition at line 58 of file adiis.h.

The documentation for this class was generated from the following files:

xtp/include/votca/xtp/adiis.h
xtp/src/libxtp/dftengine/adiis.cc

Public Member Functions